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 01:14:41 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_17.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_17.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_17.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_17.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/c79a/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 01:15:11 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/c79/analyzed_input/analyzed_17.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -650.404 COOR>REMARK E-NOE_restraints: 44.7738 COOR>REMARK E-CDIH_restraints: 4.2717 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.480822E-02 COOR>REMARK RMS-CDIH_restraints: 0.615633 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 1 26 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: 9-Sep-04 22:26:10 created by user: COOR>ATOM 1 HA MET 1 1.751 -0.841 -1.839 1.00 0.00 COOR>ATOM 2 CB MET 1 1.790 1.294 -2.011 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: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 38.165000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -2.741000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 4.501000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -43.810000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 54.773000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -4.151000 X-PLOR>evaluate ($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= 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= 2128(MAXA= 36000) NBOND= 2097(MAXB= 36000) NTHETA= 3664(MAXT= 36000) NGRP= 184(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= 2776(MAXA= 36000) NBOND= 2529(MAXB= 36000) NTHETA= 3880(MAXT= 36000) NGRP= 400(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= 2212(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 212(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= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(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= 2212(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 212(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= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(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= 2212(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 212(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= 2860(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 428(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= 2332(MAXA= 36000) NBOND= 2233(MAXB= 36000) NTHETA= 3732(MAXT= 36000) NGRP= 252(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= 2980(MAXA= 36000) NBOND= 2665(MAXB= 36000) NTHETA= 3948(MAXT= 36000) NGRP= 468(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= 2536(MAXA= 36000) NBOND= 2369(MAXB= 36000) NTHETA= 3800(MAXT= 36000) NGRP= 320(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= 3184(MAXA= 36000) NBOND= 2801(MAXB= 36000) NTHETA= 4016(MAXT= 36000) NGRP= 536(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= 2656(MAXA= 36000) NBOND= 2449(MAXB= 36000) NTHETA= 3840(MAXT= 36000) NGRP= 360(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= 3304(MAXA= 36000) NBOND= 2881(MAXB= 36000) NTHETA= 4056(MAXT= 36000) NGRP= 576(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= 2656(MAXA= 36000) NBOND= 2449(MAXB= 36000) NTHETA= 3840(MAXT= 36000) NGRP= 360(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= 3304(MAXA= 36000) NBOND= 2881(MAXB= 36000) NTHETA= 4056(MAXT= 36000) NGRP= 576(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= 2773(MAXA= 36000) NBOND= 2527(MAXB= 36000) NTHETA= 3879(MAXT= 36000) NGRP= 399(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= 3421(MAXA= 36000) NBOND= 2959(MAXB= 36000) NTHETA= 4095(MAXT= 36000) NGRP= 615(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= 2869(MAXA= 36000) NBOND= 2591(MAXB= 36000) NTHETA= 3911(MAXT= 36000) NGRP= 431(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= 3517(MAXA= 36000) NBOND= 3023(MAXB= 36000) NTHETA= 4127(MAXT= 36000) NGRP= 647(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= 2890(MAXA= 36000) NBOND= 2605(MAXB= 36000) NTHETA= 3918(MAXT= 36000) NGRP= 438(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= 3538(MAXA= 36000) NBOND= 3037(MAXB= 36000) NTHETA= 4134(MAXT= 36000) NGRP= 654(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= 2893(MAXA= 36000) NBOND= 2607(MAXB= 36000) NTHETA= 3919(MAXT= 36000) NGRP= 439(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= 3541(MAXA= 36000) NBOND= 3039(MAXB= 36000) NTHETA= 4135(MAXT= 36000) NGRP= 655(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= 2893(MAXA= 36000) NBOND= 2607(MAXB= 36000) NTHETA= 3919(MAXT= 36000) NGRP= 439(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= 3541(MAXA= 36000) NBOND= 3039(MAXB= 36000) NTHETA= 4135(MAXT= 36000) NGRP= 655(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= 2980(MAXA= 36000) NBOND= 2665(MAXB= 36000) NTHETA= 3948(MAXT= 36000) NGRP= 468(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= 3628(MAXA= 36000) NBOND= 3097(MAXB= 36000) NTHETA= 4164(MAXT= 36000) NGRP= 684(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= 3001(MAXA= 36000) NBOND= 2679(MAXB= 36000) NTHETA= 3955(MAXT= 36000) NGRP= 475(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= 3649(MAXA= 36000) NBOND= 3111(MAXB= 36000) NTHETA= 4171(MAXT= 36000) NGRP= 691(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= 3001(MAXA= 36000) NBOND= 2679(MAXB= 36000) NTHETA= 3955(MAXT= 36000) NGRP= 475(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= 3649(MAXA= 36000) NBOND= 3111(MAXB= 36000) NTHETA= 4171(MAXT= 36000) NGRP= 691(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= 3001(MAXA= 36000) NBOND= 2679(MAXB= 36000) NTHETA= 3955(MAXT= 36000) NGRP= 475(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= 3649(MAXA= 36000) NBOND= 3111(MAXB= 36000) NTHETA= 4171(MAXT= 36000) NGRP= 691(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= 3001(MAXA= 36000) NBOND= 2679(MAXB= 36000) NTHETA= 3955(MAXT= 36000) NGRP= 475(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= 3649(MAXA= 36000) NBOND= 3111(MAXB= 36000) NTHETA= 4171(MAXT= 36000) NGRP= 691(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= 3001(MAXA= 36000) NBOND= 2679(MAXB= 36000) NTHETA= 3955(MAXT= 36000) NGRP= 475(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= 3649(MAXA= 36000) NBOND= 3111(MAXB= 36000) NTHETA= 4171(MAXT= 36000) NGRP= 691(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= 3118(MAXA= 36000) NBOND= 2757(MAXB= 36000) NTHETA= 3994(MAXT= 36000) NGRP= 514(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= 3766(MAXA= 36000) NBOND= 3189(MAXB= 36000) NTHETA= 4210(MAXT= 36000) NGRP= 730(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= 3304(MAXA= 36000) NBOND= 2881(MAXB= 36000) NTHETA= 4056(MAXT= 36000) NGRP= 576(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= 3952(MAXA= 36000) NBOND= 3313(MAXB= 36000) NTHETA= 4272(MAXT= 36000) NGRP= 792(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= 3493(MAXA= 36000) NBOND= 3007(MAXB= 36000) NTHETA= 4119(MAXT= 36000) NGRP= 639(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= 4141(MAXA= 36000) NBOND= 3439(MAXB= 36000) NTHETA= 4335(MAXT= 36000) NGRP= 855(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= 3493(MAXA= 36000) NBOND= 3007(MAXB= 36000) NTHETA= 4119(MAXT= 36000) NGRP= 639(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= 4141(MAXA= 36000) NBOND= 3439(MAXB= 36000) NTHETA= 4335(MAXT= 36000) NGRP= 855(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= 3493(MAXA= 36000) NBOND= 3007(MAXB= 36000) NTHETA= 4119(MAXT= 36000) NGRP= 639(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= 4141(MAXA= 36000) NBOND= 3439(MAXB= 36000) NTHETA= 4335(MAXT= 36000) NGRP= 855(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= 3754(MAXA= 36000) NBOND= 3181(MAXB= 36000) NTHETA= 4206(MAXT= 36000) NGRP= 726(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= 4402(MAXA= 36000) NBOND= 3613(MAXB= 36000) NTHETA= 4422(MAXT= 36000) NGRP= 942(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= 3811(MAXA= 36000) NBOND= 3219(MAXB= 36000) NTHETA= 4225(MAXT= 36000) NGRP= 745(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= 4459(MAXA= 36000) NBOND= 3651(MAXB= 36000) NTHETA= 4441(MAXT= 36000) NGRP= 961(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= 4030(MAXA= 36000) NBOND= 3365(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 818(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= 4678(MAXA= 36000) NBOND= 3797(MAXB= 36000) NTHETA= 4514(MAXT= 36000) NGRP= 1034(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= 4030(MAXA= 36000) NBOND= 3365(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 818(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= 4678(MAXA= 36000) NBOND= 3797(MAXB= 36000) NTHETA= 4514(MAXT= 36000) NGRP= 1034(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= 4195(MAXA= 36000) NBOND= 3475(MAXB= 36000) NTHETA= 4353(MAXT= 36000) NGRP= 873(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= 4843(MAXA= 36000) NBOND= 3907(MAXB= 36000) NTHETA= 4569(MAXT= 36000) NGRP= 1089(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= 4450(MAXA= 36000) NBOND= 3645(MAXB= 36000) NTHETA= 4438(MAXT= 36000) NGRP= 958(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= 5098(MAXA= 36000) NBOND= 4077(MAXB= 36000) NTHETA= 4654(MAXT= 36000) NGRP= 1174(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= 4663(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4509(MAXT= 36000) NGRP= 1029(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= 5311(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4725(MAXT= 36000) NGRP= 1245(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= 4663(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4509(MAXT= 36000) NGRP= 1029(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= 5311(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4725(MAXT= 36000) NGRP= 1245(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= 4705(MAXA= 36000) NBOND= 3815(MAXB= 36000) NTHETA= 4523(MAXT= 36000) NGRP= 1043(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= 5353(MAXA= 36000) NBOND= 4247(MAXB= 36000) NTHETA= 4739(MAXT= 36000) NGRP= 1259(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= 4732(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4532(MAXT= 36000) NGRP= 1052(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= 5380(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4748(MAXT= 36000) NGRP= 1268(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= 4732(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4532(MAXT= 36000) NGRP= 1052(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= 5380(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4748(MAXT= 36000) NGRP= 1268(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= 4732(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4532(MAXT= 36000) NGRP= 1052(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= 5380(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4748(MAXT= 36000) NGRP= 1268(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= 4732(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4532(MAXT= 36000) NGRP= 1052(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= 5380(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4748(MAXT= 36000) NGRP= 1268(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= 4732(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4532(MAXT= 36000) NGRP= 1052(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= 5380(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4748(MAXT= 36000) NGRP= 1268(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= 4813(MAXA= 36000) NBOND= 3887(MAXB= 36000) NTHETA= 4559(MAXT= 36000) NGRP= 1079(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= 5461(MAXA= 36000) NBOND= 4319(MAXB= 36000) NTHETA= 4775(MAXT= 36000) NGRP= 1295(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= 4981(MAXA= 36000) NBOND= 3999(MAXB= 36000) NTHETA= 4615(MAXT= 36000) NGRP= 1135(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= 5629(MAXA= 36000) NBOND= 4431(MAXB= 36000) NTHETA= 4831(MAXT= 36000) NGRP= 1351(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= 5080(MAXA= 36000) NBOND= 4065(MAXB= 36000) NTHETA= 4648(MAXT= 36000) NGRP= 1168(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= 5728(MAXA= 36000) NBOND= 4497(MAXB= 36000) NTHETA= 4864(MAXT= 36000) NGRP= 1384(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= 5080(MAXA= 36000) NBOND= 4065(MAXB= 36000) NTHETA= 4648(MAXT= 36000) NGRP= 1168(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= 5728(MAXA= 36000) NBOND= 4497(MAXB= 36000) NTHETA= 4864(MAXT= 36000) NGRP= 1384(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= 5080(MAXA= 36000) NBOND= 4065(MAXB= 36000) NTHETA= 4648(MAXT= 36000) NGRP= 1168(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= 5728(MAXA= 36000) NBOND= 4497(MAXB= 36000) NTHETA= 4864(MAXT= 36000) NGRP= 1384(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= 5227(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4697(MAXT= 36000) NGRP= 1217(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= 5875(MAXA= 36000) NBOND= 4595(MAXB= 36000) NTHETA= 4913(MAXT= 36000) NGRP= 1433(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= 5428(MAXA= 36000) NBOND= 4297(MAXB= 36000) NTHETA= 4764(MAXT= 36000) NGRP= 1284(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= 6076(MAXA= 36000) NBOND= 4729(MAXB= 36000) NTHETA= 4980(MAXT= 36000) NGRP= 1500(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= 5641(MAXA= 36000) NBOND= 4439(MAXB= 36000) NTHETA= 4835(MAXT= 36000) NGRP= 1355(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= 6289(MAXA= 36000) NBOND= 4871(MAXB= 36000) NTHETA= 5051(MAXT= 36000) NGRP= 1571(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= 5641(MAXA= 36000) NBOND= 4439(MAXB= 36000) NTHETA= 4835(MAXT= 36000) NGRP= 1355(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= 6289(MAXA= 36000) NBOND= 4871(MAXB= 36000) NTHETA= 5051(MAXT= 36000) NGRP= 1571(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= 5650(MAXA= 36000) NBOND= 4445(MAXB= 36000) NTHETA= 4838(MAXT= 36000) NGRP= 1358(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= 6298(MAXA= 36000) NBOND= 4877(MAXB= 36000) NTHETA= 5054(MAXT= 36000) NGRP= 1574(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= 5689(MAXA= 36000) NBOND= 4471(MAXB= 36000) NTHETA= 4851(MAXT= 36000) NGRP= 1371(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= 6337(MAXA= 36000) NBOND= 4903(MAXB= 36000) NTHETA= 5067(MAXT= 36000) NGRP= 1587(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= 5788(MAXA= 36000) NBOND= 4537(MAXB= 36000) NTHETA= 4884(MAXT= 36000) NGRP= 1404(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= 6436(MAXA= 36000) NBOND= 4969(MAXB= 36000) NTHETA= 5100(MAXT= 36000) NGRP= 1620(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= 5824(MAXA= 36000) NBOND= 4561(MAXB= 36000) NTHETA= 4896(MAXT= 36000) NGRP= 1416(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= 6472(MAXA= 36000) NBOND= 4993(MAXB= 36000) NTHETA= 5112(MAXT= 36000) NGRP= 1632(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= 5824(MAXA= 36000) NBOND= 4561(MAXB= 36000) NTHETA= 4896(MAXT= 36000) NGRP= 1416(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= 6472(MAXA= 36000) NBOND= 4993(MAXB= 36000) NTHETA= 5112(MAXT= 36000) NGRP= 1632(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= 5824(MAXA= 36000) NBOND= 4561(MAXB= 36000) NTHETA= 4896(MAXT= 36000) NGRP= 1416(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= 6472(MAXA= 36000) NBOND= 4993(MAXB= 36000) NTHETA= 5112(MAXT= 36000) NGRP= 1632(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= 5824(MAXA= 36000) NBOND= 4561(MAXB= 36000) NTHETA= 4896(MAXT= 36000) NGRP= 1416(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= 6472(MAXA= 36000) NBOND= 4993(MAXB= 36000) NTHETA= 5112(MAXT= 36000) NGRP= 1632(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= 5824(MAXA= 36000) NBOND= 4561(MAXB= 36000) NTHETA= 4896(MAXT= 36000) NGRP= 1416(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= 6472(MAXA= 36000) NBOND= 4993(MAXB= 36000) NTHETA= 5112(MAXT= 36000) NGRP= 1632(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= 5824(MAXA= 36000) NBOND= 4561(MAXB= 36000) NTHETA= 4896(MAXT= 36000) NGRP= 1416(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= 6472(MAXA= 36000) NBOND= 4993(MAXB= 36000) NTHETA= 5112(MAXT= 36000) NGRP= 1632(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= 5824(MAXA= 36000) NBOND= 4561(MAXB= 36000) NTHETA= 4896(MAXT= 36000) NGRP= 1416(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= 6472(MAXA= 36000) NBOND= 4993(MAXB= 36000) NTHETA= 5112(MAXT= 36000) NGRP= 1632(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= 5824(MAXA= 36000) NBOND= 4561(MAXB= 36000) NTHETA= 4896(MAXT= 36000) NGRP= 1416(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= 6472(MAXA= 36000) NBOND= 4993(MAXB= 36000) NTHETA= 5112(MAXT= 36000) NGRP= 1632(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= 5824(MAXA= 36000) NBOND= 4561(MAXB= 36000) NTHETA= 4896(MAXT= 36000) NGRP= 1416(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= 6472(MAXA= 36000) NBOND= 4993(MAXB= 36000) NTHETA= 5112(MAXT= 36000) NGRP= 1632(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= 5836(MAXA= 36000) NBOND= 4569(MAXB= 36000) NTHETA= 4900(MAXT= 36000) NGRP= 1420(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= 6484(MAXA= 36000) NBOND= 5001(MAXB= 36000) NTHETA= 5116(MAXT= 36000) NGRP= 1636(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= 5836(MAXA= 36000) NBOND= 4569(MAXB= 36000) NTHETA= 4900(MAXT= 36000) NGRP= 1420(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= 6484(MAXA= 36000) NBOND= 5001(MAXB= 36000) NTHETA= 5116(MAXT= 36000) NGRP= 1636(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= 5836(MAXA= 36000) NBOND= 4569(MAXB= 36000) NTHETA= 4900(MAXT= 36000) NGRP= 1420(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= 6484(MAXA= 36000) NBOND= 5001(MAXB= 36000) NTHETA= 5116(MAXT= 36000) NGRP= 1636(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= 5836(MAXA= 36000) NBOND= 4569(MAXB= 36000) NTHETA= 4900(MAXT= 36000) NGRP= 1420(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= 6484(MAXA= 36000) NBOND= 5001(MAXB= 36000) NTHETA= 5116(MAXT= 36000) NGRP= 1636(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= 5836(MAXA= 36000) NBOND= 4569(MAXB= 36000) NTHETA= 4900(MAXT= 36000) NGRP= 1420(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= 6484(MAXA= 36000) NBOND= 5001(MAXB= 36000) NTHETA= 5116(MAXT= 36000) NGRP= 1636(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= 5863(MAXA= 36000) NBOND= 4587(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1429(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= 6511(MAXA= 36000) NBOND= 5019(MAXB= 36000) NTHETA= 5125(MAXT= 36000) NGRP= 1645(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= 5863(MAXA= 36000) NBOND= 4587(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1429(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= 6511(MAXA= 36000) NBOND= 5019(MAXB= 36000) NTHETA= 5125(MAXT= 36000) NGRP= 1645(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= 5863(MAXA= 36000) NBOND= 4587(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1429(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= 6511(MAXA= 36000) NBOND= 5019(MAXB= 36000) NTHETA= 5125(MAXT= 36000) NGRP= 1645(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= 5863(MAXA= 36000) NBOND= 4587(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1429(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= 6511(MAXA= 36000) NBOND= 5019(MAXB= 36000) NTHETA= 5125(MAXT= 36000) NGRP= 1645(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= 5863(MAXA= 36000) NBOND= 4587(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1429(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= 6511(MAXA= 36000) NBOND= 5019(MAXB= 36000) NTHETA= 5125(MAXT= 36000) NGRP= 1645(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= 5863(MAXA= 36000) NBOND= 4587(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1429(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= 6511(MAXA= 36000) NBOND= 5019(MAXB= 36000) NTHETA= 5125(MAXT= 36000) NGRP= 1645(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= 5863(MAXA= 36000) NBOND= 4587(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1429(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= 6511(MAXA= 36000) NBOND= 5019(MAXB= 36000) NTHETA= 5125(MAXT= 36000) NGRP= 1645(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= 5863(MAXA= 36000) NBOND= 4587(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1429(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= 6511(MAXA= 36000) NBOND= 5019(MAXB= 36000) NTHETA= 5125(MAXT= 36000) NGRP= 1645(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= 5863(MAXA= 36000) NBOND= 4587(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1429(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= 6511(MAXA= 36000) NBOND= 5019(MAXB= 36000) NTHETA= 5125(MAXT= 36000) NGRP= 1645(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= 5863(MAXA= 36000) NBOND= 4587(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1429(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= 6511(MAXA= 36000) NBOND= 5019(MAXB= 36000) NTHETA= 5125(MAXT= 36000) NGRP= 1645(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= 5863(MAXA= 36000) NBOND= 4587(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1429(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= 6511(MAXA= 36000) NBOND= 5019(MAXB= 36000) NTHETA= 5125(MAXT= 36000) NGRP= 1645(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= 5863(MAXA= 36000) NBOND= 4587(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1429(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= 6511(MAXA= 36000) NBOND= 5019(MAXB= 36000) NTHETA= 5125(MAXT= 36000) NGRP= 1645(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= 5863(MAXA= 36000) NBOND= 4587(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1429(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= 5863(MAXA= 36000) NBOND= 4587(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1429(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 5863 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/c79a/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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5863 SELRPN: 1 atoms have been selected out of 5863 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 NOE>assign (resid 81 and name HB# ) (resid 81 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5863 SELRPN: 1 atoms have been selected out of 5863 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5863 SELRPN: 1 atoms have been selected out of 5863 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5863 SELRPN: 1 atoms have been selected out of 5863 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5863 SELRPN: 1 atoms have been selected out of 5863 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 NOE>assign (resid 21 and name HB# ) (resid 26 and name HG2# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.760 SELRPN: 1 atoms have been selected out of 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB# ) 0.000 0.000 5.840 SELRPN: 2 atoms have been selected out of 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5863 SELRPN: 2 atoms have been selected out of 5863 NOE>assign (resid 53 and name HB# ) (resid 54 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 5863 SELRPN: 2 atoms have been selected out of 5863 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5863 SELRPN: 1 atoms have been selected out of 5863 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 5863 SELRPN: 2 atoms have been selected out of 5863 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 3 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 6 atoms have been selected out of 5863 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 5863 SELRPN: 2 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN: 1 atoms have been selected out of 5863 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/c79a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5863 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 5863 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5863 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5863 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5863 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3903 atoms have been selected out of 5863 SELRPN: 3903 atoms have been selected out of 5863 SELRPN: 3903 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5863 SELRPN: 1960 atoms have been selected out of 5863 SELRPN: 1960 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11709 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14951 exclusions, 5050 interactions(1-4) and 9901 GB exclusions NBONDS: found 559943 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11060.608 grad(E)=18.099 E(BOND)=442.610 E(ANGL)=86.612 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=1079.971 E(ELEC)=-13643.186 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11150.440 grad(E)=17.235 E(BOND)=446.716 E(ANGL)=92.603 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=1071.003 E(ELEC)=-13734.147 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11307.657 grad(E)=16.721 E(BOND)=543.630 E(ANGL)=231.922 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=1037.217 E(ELEC)=-14093.812 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11482.568 grad(E)=16.008 E(BOND)=676.700 E(ANGL)=149.349 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=1011.866 E(ELEC)=-14293.869 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11557.931 grad(E)=16.199 E(BOND)=923.184 E(ANGL)=97.579 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=983.817 E(ELEC)=-14535.896 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11795.855 grad(E)=15.960 E(BOND)=964.374 E(ANGL)=99.629 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=982.136 E(ELEC)=-14815.377 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-11959.771 grad(E)=17.031 E(BOND)=1288.515 E(ANGL)=120.633 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=994.906 E(ELEC)=-15337.210 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 8 ------ stepsize= 0.0011 ----------------------- | Etotal =-12148.439 grad(E)=21.696 E(BOND)=1832.211 E(ANGL)=341.980 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=1016.592 E(ELEC)=-16312.607 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 9 ------ stepsize= -0.0004 ----------------------- | Etotal =-12249.189 grad(E)=18.571 E(BOND)=1578.200 E(ANGL)=181.928 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=997.683 E(ELEC)=-15980.386 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =-12645.783 grad(E)=16.629 E(BOND)=1303.031 E(ANGL)=107.838 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=1005.479 E(ELEC)=-16035.516 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-12788.974 grad(E)=17.164 E(BOND)=1161.438 E(ANGL)=120.425 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=1032.567 E(ELEC)=-16076.790 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-12965.745 grad(E)=17.416 E(BOND)=865.819 E(ANGL)=244.390 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=1055.714 E(ELEC)=-16105.054 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-12996.114 grad(E)=16.232 E(BOND)=930.889 E(ANGL)=149.420 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=1047.859 E(ELEC)=-16097.668 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-13111.218 grad(E)=15.665 E(BOND)=705.471 E(ANGL)=131.115 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=1069.120 E(ELEC)=-15990.310 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13117.572 grad(E)=15.769 E(BOND)=655.101 E(ANGL)=136.650 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=1075.874 E(ELEC)=-15958.582 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-13177.753 grad(E)=15.900 E(BOND)=597.673 E(ANGL)=112.895 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=1062.401 E(ELEC)=-15924.108 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-13180.713 grad(E)=16.162 E(BOND)=585.526 E(ANGL)=115.934 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=1059.050 E(ELEC)=-15914.608 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-13297.426 grad(E)=16.009 E(BOND)=618.470 E(ANGL)=113.134 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=1034.905 E(ELEC)=-16037.319 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560262 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0017 ----------------------- | Etotal =-13480.985 grad(E)=17.863 E(BOND)=1009.641 E(ANGL)=227.941 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=970.939 E(ELEC)=-16662.891 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 20 ------ stepsize= -0.0005 ----------------------- | Etotal =-13518.792 grad(E)=16.631 E(BOND)=860.346 E(ANGL)=159.413 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=979.548 E(ELEC)=-16491.484 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 21 ------ stepsize= 0.0010 ----------------------- | Etotal =-13513.455 grad(E)=18.876 E(BOND)=1366.129 E(ANGL)=237.715 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=975.527 E(ELEC)=-17066.212 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13657.161 grad(E)=16.317 E(BOND)=1030.869 E(ANGL)=131.821 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=968.365 E(ELEC)=-16761.601 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-13775.799 grad(E)=15.963 E(BOND)=957.666 E(ANGL)=115.738 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=977.544 E(ELEC)=-16800.133 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-13775.800 grad(E)=15.961 E(BOND)=957.705 E(ANGL)=115.660 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=977.526 E(ELEC)=-16800.076 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-13849.381 grad(E)=15.758 E(BOND)=828.512 E(ANGL)=105.628 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=990.973 E(ELEC)=-16747.879 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-13849.665 grad(E)=15.798 E(BOND)=822.988 E(ANGL)=106.438 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=991.945 E(ELEC)=-16744.421 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-13905.938 grad(E)=15.596 E(BOND)=702.569 E(ANGL)=118.627 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=982.290 E(ELEC)=-16682.808 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-13907.372 grad(E)=15.640 E(BOND)=685.577 E(ANGL)=124.403 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=980.586 E(ELEC)=-16671.324 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-13945.805 grad(E)=15.684 E(BOND)=683.709 E(ANGL)=137.372 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=971.255 E(ELEC)=-16711.527 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-13946.454 grad(E)=15.759 E(BOND)=685.627 E(ANGL)=142.034 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=969.951 E(ELEC)=-16717.451 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-14008.122 grad(E)=15.644 E(BOND)=713.656 E(ANGL)=127.820 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=968.497 E(ELEC)=-16791.480 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-14038.329 grad(E)=15.989 E(BOND)=776.505 E(ANGL)=135.322 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=968.748 E(ELEC)=-16892.289 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-14146.055 grad(E)=15.818 E(BOND)=849.217 E(ANGL)=125.571 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=993.785 E(ELEC)=-17088.012 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-14150.792 grad(E)=15.998 E(BOND)=882.175 E(ANGL)=129.978 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=1001.807 E(ELEC)=-17138.137 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560532 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0007 ----------------------- | Etotal =-14263.306 grad(E)=16.093 E(BOND)=805.081 E(ANGL)=139.162 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=1060.365 E(ELEC)=-17241.300 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-14264.428 grad(E)=15.949 E(BOND)=806.548 E(ANGL)=133.411 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=1054.421 E(ELEC)=-17232.194 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-14363.257 grad(E)=15.631 E(BOND)=778.497 E(ANGL)=106.388 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=1090.917 E(ELEC)=-17312.443 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-14366.869 grad(E)=15.681 E(BOND)=783.030 E(ANGL)=106.979 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=1100.486 E(ELEC)=-17330.749 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-14414.523 grad(E)=15.839 E(BOND)=830.864 E(ANGL)=150.077 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=1094.162 E(ELEC)=-17463.010 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-14414.810 grad(E)=15.781 E(BOND)=825.600 E(ANGL)=145.124 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=1094.560 E(ELEC)=-17453.479 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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 | ------------------------------------------------------------------------------- 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 5863 X-PLOR> vector do (refx=x) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refy=y) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refz=z) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2280 atoms have been selected out of 5863 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5863 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5863 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5863 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5863 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5863 SELRPN: 0 atoms have been selected out of 5863 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17589 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14951 exclusions, 5050 interactions(1-4) and 9901 GB exclusions NBONDS: found 560667 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 =-14414.810 grad(E)=15.781 E(BOND)=825.600 E(ANGL)=145.124 | | E(DIHE)=924.196 E(IMPR)=0.144 E(VDW )=1094.560 E(ELEC)=-17453.479 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=44.774 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14382.213 grad(E)=15.591 E(BOND)=811.792 E(ANGL)=143.937 | | E(DIHE)=924.149 E(IMPR)=48.386 E(VDW )=1093.635 E(ELEC)=-17453.043 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=44.697 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.098 grad(E)=15.759 E(BOND)=824.463 E(ANGL)=145.026 | | E(DIHE)=924.192 E(IMPR)=0.144 E(VDW )=1094.484 E(ELEC)=-17453.443 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=44.768 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-14375.066 grad(E)=15.715 E(BOND)=818.102 E(ANGL)=144.479 | | E(DIHE)=924.171 E(IMPR)=48.383 E(VDW )=1094.060 E(ELEC)=-17453.243 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=44.732 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.369 grad(E)=15.754 E(BOND)=824.224 E(ANGL)=145.005 | | E(DIHE)=924.191 E(IMPR)=0.144 E(VDW )=1094.468 E(ELEC)=-17453.436 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=44.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14371.606 grad(E)=15.775 E(BOND)=821.157 E(ANGL)=144.742 | | E(DIHE)=924.181 E(IMPR)=48.382 E(VDW )=1094.264 E(ELEC)=-17453.340 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=44.749 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.432 grad(E)=15.753 E(BOND)=824.169 E(ANGL)=145.001 | | E(DIHE)=924.191 E(IMPR)=0.144 E(VDW )=1094.464 E(ELEC)=-17453.434 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=44.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14369.902 grad(E)=15.804 E(BOND)=822.661 E(ANGL)=144.871 | | E(DIHE)=924.186 E(IMPR)=48.381 E(VDW )=1094.364 E(ELEC)=-17453.387 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=44.758 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.447 grad(E)=15.753 E(BOND)=824.155 E(ANGL)=145.000 | | E(DIHE)=924.191 E(IMPR)=0.144 E(VDW )=1094.464 E(ELEC)=-17453.434 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=44.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14369.057 grad(E)=15.818 E(BOND)=823.408 E(ANGL)=144.935 | | E(DIHE)=924.188 E(IMPR)=48.381 E(VDW )=1094.414 E(ELEC)=-17453.410 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=44.762 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.451 grad(E)=15.752 E(BOND)=824.152 E(ANGL)=144.999 | | E(DIHE)=924.191 E(IMPR)=0.144 E(VDW )=1094.463 E(ELEC)=-17453.434 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=44.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14368.636 grad(E)=15.825 E(BOND)=823.780 E(ANGL)=144.967 | | E(DIHE)=924.190 E(IMPR)=48.380 E(VDW )=1094.439 E(ELEC)=-17453.422 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.764 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.452 grad(E)=15.752 E(BOND)=824.151 E(ANGL)=144.999 | | E(DIHE)=924.191 E(IMPR)=0.144 E(VDW )=1094.463 E(ELEC)=-17453.434 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=44.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.662 grad(E)=15.749 E(BOND)=823.965 E(ANGL)=144.983 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.451 E(ELEC)=-17453.428 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14368.531 grad(E)=15.827 E(BOND)=823.873 E(ANGL)=144.975 | | E(DIHE)=924.190 E(IMPR)=48.380 E(VDW )=1094.445 E(ELEC)=-17453.425 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.764 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.662 grad(E)=15.749 E(BOND)=823.965 E(ANGL)=144.983 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.451 E(ELEC)=-17453.428 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14368.478 grad(E)=15.828 E(BOND)=823.919 E(ANGL)=144.979 | | E(DIHE)=924.190 E(IMPR)=48.380 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.662 grad(E)=15.749 E(BOND)=823.965 E(ANGL)=144.983 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.451 E(ELEC)=-17453.428 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.688 grad(E)=15.748 E(BOND)=823.942 E(ANGL)=144.981 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.449 E(ELEC)=-17453.427 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.702 grad(E)=15.748 E(BOND)=823.931 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.449 E(ELEC)=-17453.427 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.708 grad(E)=15.748 E(BOND)=823.925 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.448 E(ELEC)=-17453.427 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14368.475 grad(E)=15.828 E(BOND)=823.922 E(ANGL)=144.979 | | E(DIHE)=924.190 E(IMPR)=48.380 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.708 grad(E)=15.748 E(BOND)=823.925 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.448 E(ELEC)=-17453.427 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.708 grad(E)=15.748 E(BOND)=823.925 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.448 E(ELEC)=-17453.427 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.710 grad(E)=15.748 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-14368.474 grad(E)=15.828 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=48.380 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.710 grad(E)=15.748 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.710 grad(E)=15.748 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14368.474 grad(E)=15.828 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=48.380 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.710 grad(E)=15.748 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.710 grad(E)=15.748 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.710 grad(E)=15.748 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.710 grad(E)=15.748 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.710 grad(E)=15.748 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14368.474 grad(E)=15.828 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=48.380 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.710 grad(E)=15.748 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.710 grad(E)=15.748 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.710 grad(E)=15.748 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-14368.474 grad(E)=15.828 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=48.380 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.710 grad(E)=15.748 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17589 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.710 grad(E)=15.748 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14384.080 grad(E)=15.559 E(BOND)=810.146 E(ANGL)=143.795 | | E(DIHE)=924.144 E(IMPR)=48.387 E(VDW )=1093.523 E(ELEC)=-17452.991 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=44.688 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14369.756 grad(E)=15.806 E(BOND)=822.791 E(ANGL)=144.882 | | E(DIHE)=924.186 E(IMPR)=48.381 E(VDW )=1094.373 E(ELEC)=-17453.391 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=44.758 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14368.483 grad(E)=15.828 E(BOND)=823.915 E(ANGL)=144.979 | | E(DIHE)=924.190 E(IMPR)=48.380 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.764 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14368.474 grad(E)=15.828 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=48.380 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.710 grad(E)=15.748 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14368.474 grad(E)=15.828 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=48.380 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.710 grad(E)=15.748 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.710 grad(E)=15.748 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.710 grad(E)=15.748 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.710 grad(E)=15.748 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.710 grad(E)=15.748 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14416.710 grad(E)=15.748 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14368.474 grad(E)=15.828 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=48.380 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5863 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5863 atoms have been selected out of 5863 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2280 atoms have been selected out of 5863 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81459 -25.53705 29.56505 velocity [A/ps] : 0.00849 -0.01106 0.00170 ang. mom. [amu A/ps] : -65081.36428-135442.34760 47606.49992 kin. ener. [Kcal/mol] : 0.06912 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81459 -25.53705 29.56505 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)=-12669.764 E(kin)=1746.946 temperature=99.961 | | Etotal =-14416.710 grad(E)=15.748 E(BOND)=823.923 E(ANGL)=144.980 | | E(DIHE)=924.190 E(IMPR)=0.144 E(VDW )=1094.448 E(ELEC)=-17453.426 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=44.765 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12577.105 E(kin)=1786.757 temperature=102.239 | | Etotal =-14363.862 grad(E)=16.065 E(BOND)=840.666 E(ANGL)=559.186 | | E(DIHE)=874.530 E(IMPR)=61.510 E(VDW )=811.726 E(ELEC)=-18272.782 | | E(HARM)=735.683 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=19.629 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12484.203 E(kin)=1744.781 temperature=99.837 | | Etotal =-14228.985 grad(E)=15.776 E(BOND)=804.429 E(ANGL)=452.851 | | E(DIHE)=889.892 E(IMPR)=50.887 E(VDW )=810.564 E(ELEC)=-17858.663 | | E(HARM)=595.482 E(CDIH)=6.937 E(NCS )=0.000 E(NOE )=18.637 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.548 E(kin)=122.519 temperature=7.011 | | Etotal =136.259 grad(E)=1.125 E(BOND)=63.179 E(ANGL)=93.627 | | E(DIHE)=13.055 E(IMPR)=8.919 E(VDW )=95.654 E(ELEC)=259.124 | | E(HARM)=259.181 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=7.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13015.560 E(kin)=1744.529 temperature=99.822 | | Etotal =-14760.089 grad(E)=15.306 E(BOND)=733.997 E(ANGL)=544.527 | | E(DIHE)=861.759 E(IMPR)=85.797 E(VDW )=814.147 E(ELEC)=-18543.847 | | E(HARM)=716.795 E(CDIH)=5.937 E(NCS )=0.000 E(NOE )=20.798 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12839.858 E(kin)=1819.360 temperature=104.104 | | Etotal =-14659.218 grad(E)=14.837 E(BOND)=756.169 E(ANGL)=529.115 | | E(DIHE)=865.381 E(IMPR)=83.870 E(VDW )=797.139 E(ELEC)=-18443.620 | | E(HARM)=724.187 E(CDIH)=6.852 E(NCS )=0.000 E(NOE )=21.689 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.071 E(kin)=67.661 temperature=3.872 | | Etotal =108.225 grad(E)=0.794 E(BOND)=53.923 E(ANGL)=42.044 | | E(DIHE)=3.103 E(IMPR)=8.109 E(VDW )=17.700 E(ELEC)=101.213 | | E(HARM)=8.328 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=2.085 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12662.031 E(kin)=1782.071 temperature=101.970 | | Etotal =-14444.102 grad(E)=15.307 E(BOND)=780.299 E(ANGL)=490.983 | | E(DIHE)=877.637 E(IMPR)=67.379 E(VDW )=803.851 E(ELEC)=-18151.141 | | E(HARM)=659.834 E(CDIH)=6.894 E(NCS )=0.000 E(NOE )=20.163 | | E(COUP)=0.000 E(CARB)=0.000 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)=205.763 E(kin)=105.759 temperature=6.052 | | Etotal =247.820 grad(E)=1.081 E(BOND)=63.497 E(ANGL)=81.981 | | E(DIHE)=15.499 E(IMPR)=18.564 E(VDW )=69.112 E(ELEC)=352.474 | | E(HARM)=194.328 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=5.796 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12999.684 E(kin)=1796.591 temperature=102.801 | | Etotal =-14796.275 grad(E)=14.145 E(BOND)=745.543 E(ANGL)=426.405 | | E(DIHE)=880.157 E(IMPR)=64.325 E(VDW )=759.835 E(ELEC)=-18366.145 | | E(HARM)=665.220 E(CDIH)=7.023 E(NCS )=0.000 E(NOE )=21.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13018.604 E(kin)=1749.929 temperature=100.131 | | Etotal =-14768.534 grad(E)=14.463 E(BOND)=736.644 E(ANGL)=495.150 | | E(DIHE)=870.537 E(IMPR)=77.507 E(VDW )=792.381 E(ELEC)=-18427.083 | | E(HARM)=661.863 E(CDIH)=6.076 E(NCS )=0.000 E(NOE )=18.391 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.825 E(kin)=57.726 temperature=3.303 | | Etotal =55.612 grad(E)=0.684 E(BOND)=50.888 E(ANGL)=35.294 | | E(DIHE)=8.015 E(IMPR)=9.579 E(VDW )=24.198 E(ELEC)=66.214 | | E(HARM)=24.505 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=2.197 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12780.889 E(kin)=1771.357 temperature=101.357 | | Etotal =-14552.246 grad(E)=15.025 E(BOND)=765.747 E(ANGL)=492.372 | | E(DIHE)=875.270 E(IMPR)=70.755 E(VDW )=800.028 E(ELEC)=-18243.122 | | E(HARM)=660.511 E(CDIH)=6.621 E(NCS )=0.000 E(NOE )=19.572 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=237.903 E(kin)=93.792 temperature=5.367 | | Etotal =255.664 grad(E)=1.045 E(BOND)=63.045 E(ANGL)=69.998 | | E(DIHE)=13.884 E(IMPR)=16.826 E(VDW )=58.385 E(ELEC)=318.131 | | E(HARM)=159.301 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=4.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13101.673 E(kin)=1726.215 temperature=98.774 | | Etotal =-14827.888 grad(E)=14.385 E(BOND)=724.863 E(ANGL)=444.559 | | E(DIHE)=890.339 E(IMPR)=53.942 E(VDW )=783.500 E(ELEC)=-18392.499 | | E(HARM)=638.880 E(CDIH)=9.883 E(NCS )=0.000 E(NOE )=18.646 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13052.028 E(kin)=1763.210 temperature=100.891 | | Etotal =-14815.237 grad(E)=14.463 E(BOND)=729.371 E(ANGL)=456.900 | | E(DIHE)=889.575 E(IMPR)=61.717 E(VDW )=774.421 E(ELEC)=-18421.089 | | E(HARM)=668.664 E(CDIH)=7.331 E(NCS )=0.000 E(NOE )=17.872 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.154 E(kin)=46.331 temperature=2.651 | | Etotal =49.632 grad(E)=0.438 E(BOND)=38.349 E(ANGL)=22.146 | | E(DIHE)=3.094 E(IMPR)=6.704 E(VDW )=10.927 E(ELEC)=36.649 | | E(HARM)=17.695 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=1.893 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12848.673 E(kin)=1769.320 temperature=101.241 | | Etotal =-14617.994 grad(E)=14.885 E(BOND)=756.653 E(ANGL)=483.504 | | E(DIHE)=878.846 E(IMPR)=68.495 E(VDW )=793.626 E(ELEC)=-18287.614 | | E(HARM)=662.549 E(CDIH)=6.799 E(NCS )=0.000 E(NOE )=19.147 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=237.495 E(kin)=84.539 temperature=4.837 | | Etotal =250.215 grad(E)=0.963 E(BOND)=59.973 E(ANGL)=63.508 | | E(DIHE)=13.614 E(IMPR)=15.456 E(VDW )=52.052 E(ELEC)=286.671 | | E(HARM)=138.287 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=4.468 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.80969 -25.53897 29.56457 velocity [A/ps] : -0.00802 0.00552 -0.00283 ang. mom. [amu A/ps] : 35440.51595 34221.32706 39673.22304 kin. ener. [Kcal/mol] : 0.03601 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: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2280 atoms have been selected out of 5863 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.80969 -25.53897 29.56457 velocity [A/ps] : 0.01484 0.02443 -0.01735 ang. mom. [amu A/ps] : 34050.47800 -91403.93274 176545.41131 kin. ener. [Kcal/mol] : 0.39184 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.80969 -25.53897 29.56457 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)=-11924.513 E(kin)=3542.255 temperature=202.688 | | Etotal =-15466.767 grad(E)=14.173 E(BOND)=724.863 E(ANGL)=444.559 | | E(DIHE)=890.339 E(IMPR)=53.942 E(VDW )=783.500 E(ELEC)=-18392.499 | | E(HARM)=0.000 E(CDIH)=9.883 E(NCS )=0.000 E(NOE )=18.646 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9831.480 E(kin)=3258.978 temperature=186.479 | | Etotal =-13090.458 grad(E)=23.704 E(BOND)=1487.082 E(ANGL)=935.212 | | E(DIHE)=857.452 E(IMPR)=87.079 E(VDW )=660.097 E(ELEC)=-18325.486 | | E(HARM)=1169.618 E(CDIH)=6.522 E(NCS )=0.000 E(NOE )=31.966 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10653.135 E(kin)=3154.100 temperature=180.478 | | Etotal =-13807.234 grad(E)=21.087 E(BOND)=1216.023 E(ANGL)=790.973 | | E(DIHE)=870.469 E(IMPR)=81.556 E(VDW )=761.044 E(ELEC)=-18479.008 | | E(HARM)=919.456 E(CDIH)=7.852 E(NCS )=0.000 E(NOE )=24.402 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=677.122 E(kin)=219.533 temperature=12.562 | | Etotal =573.748 grad(E)=1.940 E(BOND)=136.070 E(ANGL)=116.773 | | E(DIHE)=9.679 E(IMPR)=12.492 E(VDW )=48.193 E(ELEC)=85.427 | | E(HARM)=417.612 E(CDIH)=2.590 E(NCS )=0.000 E(NOE )=3.259 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9938.379 E(kin)=3484.528 temperature=199.385 | | Etotal =-13422.907 grad(E)=23.520 E(BOND)=1253.101 E(ANGL)=990.381 | | E(DIHE)=860.352 E(IMPR)=96.398 E(VDW )=807.287 E(ELEC)=-18528.909 | | E(HARM)=1064.863 E(CDIH)=9.878 E(NCS )=0.000 E(NOE )=23.744 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9855.854 E(kin)=3520.499 temperature=201.444 | | Etotal =-13376.352 grad(E)=22.431 E(BOND)=1312.216 E(ANGL)=915.803 | | E(DIHE)=857.264 E(IMPR)=96.748 E(VDW )=727.543 E(ELEC)=-18424.682 | | E(HARM)=1104.002 E(CDIH)=8.689 E(NCS )=0.000 E(NOE )=26.064 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.962 E(kin)=145.946 temperature=8.351 | | Etotal =147.070 grad(E)=1.240 E(BOND)=96.850 E(ANGL)=85.110 | | E(DIHE)=2.071 E(IMPR)=3.835 E(VDW )=55.410 E(ELEC)=89.483 | | E(HARM)=20.666 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=3.176 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10254.494 E(kin)=3337.299 temperature=190.961 | | Etotal =-13591.793 grad(E)=21.759 E(BOND)=1264.119 E(ANGL)=853.388 | | E(DIHE)=863.866 E(IMPR)=89.152 E(VDW )=744.294 E(ELEC)=-18451.845 | | E(HARM)=1011.729 E(CDIH)=8.271 E(NCS )=0.000 E(NOE )=25.233 | | 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)=623.635 E(kin)=261.361 temperature=14.955 | | Etotal =470.981 grad(E)=1.761 E(BOND)=127.517 E(ANGL)=119.731 | | E(DIHE)=9.622 E(IMPR)=11.962 E(VDW )=54.562 E(ELEC)=91.599 | | E(HARM)=309.722 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=3.323 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9905.944 E(kin)=3574.052 temperature=204.508 | | Etotal =-13479.996 grad(E)=21.388 E(BOND)=1227.252 E(ANGL)=823.481 | | E(DIHE)=882.889 E(IMPR)=85.875 E(VDW )=744.080 E(ELEC)=-18300.577 | | E(HARM)=1022.606 E(CDIH)=11.065 E(NCS )=0.000 E(NOE )=23.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9955.264 E(kin)=3491.030 temperature=199.757 | | Etotal =-13446.294 grad(E)=22.156 E(BOND)=1291.950 E(ANGL)=882.836 | | E(DIHE)=868.402 E(IMPR)=86.829 E(VDW )=772.995 E(ELEC)=-18376.559 | | E(HARM)=995.104 E(CDIH)=8.437 E(NCS )=0.000 E(NOE )=23.710 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.154 E(kin)=136.491 temperature=7.810 | | Etotal =134.860 grad(E)=1.217 E(BOND)=99.709 E(ANGL)=72.657 | | E(DIHE)=8.786 E(IMPR)=4.515 E(VDW )=14.789 E(ELEC)=74.000 | | E(HARM)=34.204 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=2.068 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10154.751 E(kin)=3388.543 temperature=193.893 | | Etotal =-13543.294 grad(E)=21.891 E(BOND)=1273.396 E(ANGL)=863.204 | | E(DIHE)=865.378 E(IMPR)=88.378 E(VDW )=753.861 E(ELEC)=-18426.750 | | E(HARM)=1006.187 E(CDIH)=8.326 E(NCS )=0.000 E(NOE )=24.726 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=528.623 E(kin)=238.750 temperature=13.661 | | Etotal =398.307 grad(E)=1.611 E(BOND)=119.693 E(ANGL)=107.282 | | E(DIHE)=9.593 E(IMPR)=10.168 E(VDW )=47.335 E(ELEC)=93.158 | | E(HARM)=253.778 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=3.050 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9933.750 E(kin)=3475.509 temperature=198.869 | | Etotal =-13409.259 grad(E)=22.089 E(BOND)=1316.172 E(ANGL)=810.694 | | E(DIHE)=892.294 E(IMPR)=69.005 E(VDW )=815.190 E(ELEC)=-18307.400 | | E(HARM)=961.265 E(CDIH)=7.123 E(NCS )=0.000 E(NOE )=26.398 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9906.328 E(kin)=3500.054 temperature=200.274 | | Etotal =-13406.382 grad(E)=22.259 E(BOND)=1292.439 E(ANGL)=861.837 | | E(DIHE)=890.075 E(IMPR)=81.014 E(VDW )=746.038 E(ELEC)=-18359.706 | | E(HARM)=1050.028 E(CDIH)=9.623 E(NCS )=0.000 E(NOE )=22.270 | | 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)=16.384 E(kin)=92.944 temperature=5.318 | | Etotal =90.633 grad(E)=0.816 E(BOND)=69.823 E(ANGL)=51.125 | | E(DIHE)=2.833 E(IMPR)=5.099 E(VDW )=30.037 E(ELEC)=49.285 | | E(HARM)=42.996 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=3.064 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10092.645 E(kin)=3416.420 temperature=195.488 | | Etotal =-13509.066 grad(E)=21.983 E(BOND)=1278.157 E(ANGL)=862.862 | | E(DIHE)=871.552 E(IMPR)=86.537 E(VDW )=751.905 E(ELEC)=-18409.989 | | E(HARM)=1017.147 E(CDIH)=8.651 E(NCS )=0.000 E(NOE )=24.112 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=470.340 E(kin)=217.353 temperature=12.437 | | Etotal =352.923 grad(E)=1.462 E(BOND)=109.689 E(ANGL)=96.363 | | E(DIHE)=13.616 E(IMPR)=9.706 E(VDW )=43.789 E(ELEC)=89.213 | | E(HARM)=221.642 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=3.233 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.80767 -25.54274 29.56504 velocity [A/ps] : -0.01144 -0.03261 0.01013 ang. mom. [amu A/ps] : -20746.59440-162535.06256 -67781.17297 kin. ener. [Kcal/mol] : 0.45432 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: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2280 atoms have been selected out of 5863 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.80767 -25.54274 29.56504 velocity [A/ps] : -0.01825 0.02500 0.01163 ang. mom. [amu A/ps] :-173943.63877 -49039.17540 -96044.72775 kin. ener. [Kcal/mol] : 0.38300 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.80767 -25.54274 29.56504 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)=-9153.846 E(kin)=5216.678 temperature=298.499 | | Etotal =-14370.524 grad(E)=21.652 E(BOND)=1316.172 E(ANGL)=810.694 | | E(DIHE)=892.294 E(IMPR)=69.005 E(VDW )=815.190 E(ELEC)=-18307.400 | | E(HARM)=0.000 E(CDIH)=7.123 E(NCS )=0.000 E(NOE )=26.398 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6394.503 E(kin)=5086.271 temperature=291.037 | | Etotal =-11480.774 grad(E)=29.146 E(BOND)=2001.413 E(ANGL)=1389.379 | | E(DIHE)=873.741 E(IMPR)=117.369 E(VDW )=676.844 E(ELEC)=-18200.965 | | E(HARM)=1622.503 E(CDIH)=11.541 E(NCS )=0.000 E(NOE )=27.402 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7493.876 E(kin)=4793.516 temperature=274.286 | | Etotal =-12287.392 grad(E)=27.141 E(BOND)=1777.038 E(ANGL)=1195.586 | | E(DIHE)=884.893 E(IMPR)=94.240 E(VDW )=763.295 E(ELEC)=-18304.931 | | E(HARM)=1261.502 E(CDIH)=11.362 E(NCS )=0.000 E(NOE )=29.624 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=910.046 E(kin)=256.799 temperature=14.694 | | Etotal =771.645 grad(E)=1.804 E(BOND)=157.360 E(ANGL)=129.656 | | E(DIHE)=5.736 E(IMPR)=13.416 E(VDW )=67.808 E(ELEC)=82.262 | | E(HARM)=568.425 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=2.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6501.021 E(kin)=5143.436 temperature=294.308 | | Etotal =-11644.457 grad(E)=29.752 E(BOND)=1973.794 E(ANGL)=1470.927 | | E(DIHE)=855.613 E(IMPR)=123.241 E(VDW )=828.789 E(ELEC)=-18414.730 | | E(HARM)=1465.520 E(CDIH)=21.481 E(NCS )=0.000 E(NOE )=30.908 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6448.310 E(kin)=5263.352 temperature=301.170 | | Etotal =-11711.662 grad(E)=28.646 E(BOND)=1936.914 E(ANGL)=1346.938 | | E(DIHE)=864.625 E(IMPR)=118.629 E(VDW )=775.826 E(ELEC)=-18263.114 | | E(HARM)=1464.356 E(CDIH)=12.651 E(NCS )=0.000 E(NOE )=31.514 | | 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)=45.749 E(kin)=119.968 temperature=6.865 | | Etotal =124.085 grad(E)=1.002 E(BOND)=81.077 E(ANGL)=79.254 | | E(DIHE)=5.922 E(IMPR)=4.056 E(VDW )=48.135 E(ELEC)=63.720 | | E(HARM)=44.624 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=3.474 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6971.093 E(kin)=5028.434 temperature=287.728 | | Etotal =-11999.527 grad(E)=27.894 E(BOND)=1856.976 E(ANGL)=1271.262 | | E(DIHE)=874.759 E(IMPR)=106.434 E(VDW )=769.561 E(ELEC)=-18284.023 | | E(HARM)=1362.929 E(CDIH)=12.007 E(NCS )=0.000 E(NOE )=30.569 | | E(COUP)=0.000 E(CARB)=0.000 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)=829.723 E(kin)=308.797 temperature=17.669 | | Etotal =623.124 grad(E)=1.642 E(BOND)=148.519 E(ANGL)=131.426 | | E(DIHE)=11.691 E(IMPR)=15.714 E(VDW )=59.133 E(ELEC)=76.491 | | E(HARM)=415.736 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=3.292 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6523.713 E(kin)=5318.683 temperature=304.336 | | Etotal =-11842.396 grad(E)=27.886 E(BOND)=1910.061 E(ANGL)=1247.482 | | E(DIHE)=866.163 E(IMPR)=109.939 E(VDW )=715.624 E(ELEC)=-18143.067 | | E(HARM)=1408.014 E(CDIH)=9.916 E(NCS )=0.000 E(NOE )=33.473 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6527.194 E(kin)=5248.909 temperature=300.344 | | Etotal =-11776.104 grad(E)=28.470 E(BOND)=1918.730 E(ANGL)=1320.677 | | E(DIHE)=856.659 E(IMPR)=118.130 E(VDW )=767.861 E(ELEC)=-18214.209 | | E(HARM)=1409.490 E(CDIH)=13.655 E(NCS )=0.000 E(NOE )=32.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.567 E(kin)=101.276 temperature=5.795 | | Etotal =99.933 grad(E)=0.854 E(BOND)=76.055 E(ANGL)=64.624 | | E(DIHE)=4.640 E(IMPR)=3.036 E(VDW )=39.562 E(ELEC)=92.186 | | E(HARM)=30.252 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=3.030 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6823.126 E(kin)=5101.926 temperature=291.933 | | Etotal =-11925.052 grad(E)=28.086 E(BOND)=1877.561 E(ANGL)=1287.734 | | E(DIHE)=868.726 E(IMPR)=110.333 E(VDW )=768.994 E(ELEC)=-18260.752 | | E(HARM)=1378.449 E(CDIH)=12.556 E(NCS )=0.000 E(NOE )=31.347 | | 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 150 steps ----------------------- | E(kin)+E(total)=709.105 E(kin)=278.911 temperature=15.959 | | Etotal =522.759 grad(E)=1.454 E(BOND)=132.215 E(ANGL)=115.974 | | E(DIHE)=13.080 E(IMPR)=14.074 E(VDW )=53.418 E(ELEC)=88.411 | | E(HARM)=340.604 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=3.390 | | 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 562314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6663.140 E(kin)=5340.461 temperature=305.582 | | Etotal =-12003.600 grad(E)=27.839 E(BOND)=1843.260 E(ANGL)=1230.055 | | E(DIHE)=891.786 E(IMPR)=90.885 E(VDW )=746.727 E(ELEC)=-18124.404 | | E(HARM)=1273.496 E(CDIH)=14.794 E(NCS )=0.000 E(NOE )=29.802 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6542.181 E(kin)=5267.764 temperature=301.422 | | Etotal =-11809.945 grad(E)=28.440 E(BOND)=1918.666 E(ANGL)=1291.957 | | E(DIHE)=883.387 E(IMPR)=99.676 E(VDW )=746.648 E(ELEC)=-18221.306 | | E(HARM)=1431.248 E(CDIH)=11.835 E(NCS )=0.000 E(NOE )=27.943 | | 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)=47.686 E(kin)=75.101 temperature=4.297 | | Etotal =100.853 grad(E)=0.587 E(BOND)=62.102 E(ANGL)=51.791 | | E(DIHE)=7.663 E(IMPR)=5.575 E(VDW )=14.431 E(ELEC)=69.774 | | E(HARM)=75.661 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=3.769 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6752.890 E(kin)=5143.386 temperature=294.305 | | Etotal =-11896.276 grad(E)=28.174 E(BOND)=1887.837 E(ANGL)=1288.790 | | E(DIHE)=872.391 E(IMPR)=107.669 E(VDW )=763.408 E(ELEC)=-18250.890 | | E(HARM)=1391.649 E(CDIH)=12.376 E(NCS )=0.000 E(NOE )=30.496 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=626.490 E(kin)=254.775 temperature=14.578 | | Etotal =458.241 grad(E)=1.302 E(BOND)=119.965 E(ANGL)=103.737 | | E(DIHE)=13.539 E(IMPR)=13.328 E(VDW )=47.810 E(ELEC)=85.855 | | E(HARM)=298.265 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=3.787 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81409 -25.54378 29.56129 velocity [A/ps] : 0.00193 0.03130 -0.01252 ang. mom. [amu A/ps] : -94696.82422 47303.40463 222889.54172 kin. ener. [Kcal/mol] : 0.39957 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: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2280 atoms have been selected out of 5863 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81409 -25.54378 29.56129 velocity [A/ps] : 0.02679 -0.03014 0.01422 ang. mom. [amu A/ps] : 96613.38559 75186.84148-433882.69240 kin. ener. [Kcal/mol] : 0.64051 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81409 -25.54378 29.56129 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)=-6230.239 E(kin)=7046.857 temperature=403.222 | | Etotal =-13277.096 grad(E)=27.375 E(BOND)=1843.260 E(ANGL)=1230.055 | | E(DIHE)=891.786 E(IMPR)=90.885 E(VDW )=746.727 E(ELEC)=-18124.404 | | E(HARM)=0.000 E(CDIH)=14.794 E(NCS )=0.000 E(NOE )=29.802 | | 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 562498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2900.531 E(kin)=6734.559 temperature=385.353 | | Etotal =-9635.090 grad(E)=34.802 E(BOND)=2705.300 E(ANGL)=1775.776 | | E(DIHE)=873.639 E(IMPR)=130.125 E(VDW )=588.632 E(ELEC)=-17758.761 | | E(HARM)=1995.403 E(CDIH)=14.887 E(NCS )=0.000 E(NOE )=39.909 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4317.020 E(kin)=6442.670 temperature=368.651 | | Etotal =-10759.690 grad(E)=32.263 E(BOND)=2369.780 E(ANGL)=1616.739 | | E(DIHE)=882.134 E(IMPR)=106.814 E(VDW )=716.782 E(ELEC)=-18029.696 | | E(HARM)=1529.558 E(CDIH)=13.832 E(NCS )=0.000 E(NOE )=34.367 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1114.829 E(kin)=284.448 temperature=16.276 | | Etotal =990.730 grad(E)=1.653 E(BOND)=189.944 E(ANGL)=154.216 | | E(DIHE)=6.356 E(IMPR)=11.301 E(VDW )=99.897 E(ELEC)=158.364 | | E(HARM)=675.270 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=3.889 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2981.830 E(kin)=6932.705 temperature=396.691 | | Etotal =-9914.535 grad(E)=35.018 E(BOND)=2655.160 E(ANGL)=1846.793 | | E(DIHE)=855.395 E(IMPR)=128.043 E(VDW )=821.133 E(ELEC)=-18141.533 | | E(HARM)=1851.857 E(CDIH)=24.982 E(NCS )=0.000 E(NOE )=43.635 | | 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)=-2932.586 E(kin)=7010.028 temperature=401.115 | | Etotal =-9942.614 grad(E)=34.005 E(BOND)=2591.881 E(ANGL)=1782.500 | | E(DIHE)=865.156 E(IMPR)=130.199 E(VDW )=715.856 E(ELEC)=-17899.196 | | E(HARM)=1820.178 E(CDIH)=14.980 E(NCS )=0.000 E(NOE )=35.832 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.572 E(kin)=119.257 temperature=6.824 | | Etotal =126.509 grad(E)=0.846 E(BOND)=106.150 E(ANGL)=79.901 | | E(DIHE)=3.989 E(IMPR)=5.557 E(VDW )=61.738 E(ELEC)=114.040 | | E(HARM)=55.454 E(CDIH)=3.601 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 100 steps ----------------------------- | E(kin)+E(total)=-3624.803 E(kin)=6726.349 temperature=384.883 | | Etotal =-10351.152 grad(E)=33.134 E(BOND)=2480.831 E(ANGL)=1699.619 | | E(DIHE)=873.645 E(IMPR)=118.506 E(VDW )=716.319 E(ELEC)=-17964.446 | | E(HARM)=1674.868 E(CDIH)=14.406 E(NCS )=0.000 E(NOE )=35.099 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1049.722 E(kin)=357.827 temperature=20.475 | | Etotal =815.891 grad(E)=1.576 E(BOND)=189.751 E(ANGL)=148.164 | | E(DIHE)=10.011 E(IMPR)=14.698 E(VDW )=83.041 E(ELEC)=152.643 | | E(HARM)=500.647 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=4.316 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3045.069 E(kin)=6951.446 temperature=397.763 | | Etotal =-9996.515 grad(E)=33.889 E(BOND)=2583.979 E(ANGL)=1731.505 | | E(DIHE)=859.307 E(IMPR)=125.368 E(VDW )=697.110 E(ELEC)=-17783.004 | | E(HARM)=1740.322 E(CDIH)=16.785 E(NCS )=0.000 E(NOE )=32.114 | | 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)=-3074.883 E(kin)=6999.727 temperature=400.526 | | Etotal =-10074.610 grad(E)=33.769 E(BOND)=2563.105 E(ANGL)=1741.882 | | E(DIHE)=855.236 E(IMPR)=119.021 E(VDW )=767.662 E(ELEC)=-17939.434 | | E(HARM)=1756.244 E(CDIH)=15.715 E(NCS )=0.000 E(NOE )=45.961 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.962 E(kin)=102.244 temperature=5.850 | | Etotal =100.684 grad(E)=0.629 E(BOND)=87.301 E(ANGL)=61.142 | | E(DIHE)=1.515 E(IMPR)=3.685 E(VDW )=55.493 E(ELEC)=116.953 | | E(HARM)=37.773 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=10.587 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3441.496 E(kin)=6817.475 temperature=390.097 | | Etotal =-10258.971 grad(E)=33.345 E(BOND)=2508.255 E(ANGL)=1713.707 | | E(DIHE)=867.509 E(IMPR)=118.678 E(VDW )=733.433 E(ELEC)=-17956.109 | | E(HARM)=1701.993 E(CDIH)=14.842 E(NCS )=0.000 E(NOE )=38.720 | | 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)=895.737 E(kin)=324.734 temperature=18.581 | | Etotal =681.292 grad(E)=1.370 E(BOND)=167.476 E(ANGL)=127.585 | | E(DIHE)=11.954 E(IMPR)=12.190 E(VDW )=78.800 E(ELEC)=142.238 | | E(HARM)=411.151 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=8.717 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3173.691 E(kin)=7150.605 temperature=409.159 | | Etotal =-10324.296 grad(E)=33.122 E(BOND)=2403.294 E(ANGL)=1667.454 | | E(DIHE)=881.577 E(IMPR)=106.781 E(VDW )=737.809 E(ELEC)=-17790.674 | | E(HARM)=1602.301 E(CDIH)=24.051 E(NCS )=0.000 E(NOE )=43.112 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3046.012 E(kin)=7016.291 temperature=401.473 | | Etotal =-10062.303 grad(E)=33.834 E(BOND)=2551.096 E(ANGL)=1738.112 | | E(DIHE)=868.756 E(IMPR)=116.096 E(VDW )=693.442 E(ELEC)=-17863.028 | | E(HARM)=1776.734 E(CDIH)=16.900 E(NCS )=0.000 E(NOE )=39.588 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.246 E(kin)=80.433 temperature=4.602 | | Etotal =106.134 grad(E)=0.415 E(BOND)=93.475 E(ANGL)=49.967 | | E(DIHE)=6.061 E(IMPR)=6.050 E(VDW )=15.262 E(ELEC)=67.198 | | E(HARM)=76.190 E(CDIH)=4.834 E(NCS )=0.000 E(NOE )=3.123 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3342.625 E(kin)=6867.179 temperature=392.941 | | Etotal =-10209.804 grad(E)=33.467 E(BOND)=2518.966 E(ANGL)=1719.808 | | E(DIHE)=867.821 E(IMPR)=118.032 E(VDW )=723.435 E(ELEC)=-17932.838 | | E(HARM)=1720.678 E(CDIH)=15.357 E(NCS )=0.000 E(NOE )=38.937 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=794.760 E(kin)=296.847 temperature=16.986 | | Etotal =598.488 grad(E)=1.223 E(BOND)=153.508 E(ANGL)=113.773 | | E(DIHE)=10.800 E(IMPR)=11.039 E(VDW )=70.818 E(ELEC)=133.892 | | E(HARM)=359.559 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=7.718 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81602 -25.54798 29.55853 velocity [A/ps] : 0.00296 0.03564 0.00639 ang. mom. [amu A/ps] : -92951.49960 164151.36568 14843.29739 kin. ener. [Kcal/mol] : 0.46240 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: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2280 atoms have been selected out of 5863 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81602 -25.54798 29.55853 velocity [A/ps] : -0.04862 -0.01700 0.01600 ang. mom. [amu A/ps] : 223889.44715 320049.24376 74028.24626 kin. ener. [Kcal/mol] : 1.01902 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81602 -25.54798 29.55853 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)=-3270.486 E(kin)=8656.111 temperature=495.304 | | Etotal =-11926.597 grad(E)=32.631 E(BOND)=2403.294 E(ANGL)=1667.454 | | E(DIHE)=881.577 E(IMPR)=106.781 E(VDW )=737.809 E(ELEC)=-17790.674 | | E(HARM)=0.000 E(CDIH)=24.051 E(NCS )=0.000 E(NOE )=43.112 | | 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 562049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=598.301 E(kin)=8550.534 temperature=489.263 | | Etotal =-7952.234 grad(E)=38.372 E(BOND)=3208.259 E(ANGL)=2288.983 | | E(DIHE)=870.814 E(IMPR)=153.606 E(VDW )=618.124 E(ELEC)=-17637.900 | | E(HARM)=2485.648 E(CDIH)=16.664 E(NCS )=0.000 E(NOE )=43.570 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1107.550 E(kin)=8102.877 temperature=463.648 | | Etotal =-9210.427 grad(E)=36.478 E(BOND)=2883.527 E(ANGL)=2074.031 | | E(DIHE)=875.864 E(IMPR)=132.516 E(VDW )=711.410 E(ELEC)=-17738.150 | | E(HARM)=1784.644 E(CDIH)=19.446 E(NCS )=0.000 E(NOE )=46.284 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1295.113 E(kin)=280.879 temperature=16.072 | | Etotal =1174.389 grad(E)=1.544 E(BOND)=193.106 E(ANGL)=162.729 | | E(DIHE)=3.687 E(IMPR)=15.036 E(VDW )=80.587 E(ELEC)=122.543 | | E(HARM)=824.812 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=5.309 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=553.402 E(kin)=8684.665 temperature=496.938 | | Etotal =-8131.262 grad(E)=38.925 E(BOND)=3306.938 E(ANGL)=2366.658 | | E(DIHE)=852.865 E(IMPR)=144.910 E(VDW )=768.669 E(ELEC)=-17764.129 | | E(HARM)=2143.108 E(CDIH)=10.934 E(NCS )=0.000 E(NOE )=38.785 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=613.036 E(kin)=8750.846 temperature=500.725 | | Etotal =-8137.810 grad(E)=38.355 E(BOND)=3162.712 E(ANGL)=2274.196 | | E(DIHE)=857.872 E(IMPR)=144.510 E(VDW )=689.924 E(ELEC)=-17540.741 | | E(HARM)=2206.805 E(CDIH)=19.223 E(NCS )=0.000 E(NOE )=47.689 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.883 E(kin)=86.981 temperature=4.977 | | Etotal =103.973 grad(E)=0.517 E(BOND)=104.479 E(ANGL)=65.105 | | E(DIHE)=4.095 E(IMPR)=8.831 E(VDW )=56.884 E(ELEC)=106.259 | | E(HARM)=104.110 E(CDIH)=6.256 E(NCS )=0.000 E(NOE )=10.759 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-247.257 E(kin)=8426.861 temperature=482.187 | | Etotal =-8674.119 grad(E)=37.416 E(BOND)=3023.120 E(ANGL)=2174.114 | | E(DIHE)=866.868 E(IMPR)=138.513 E(VDW )=700.667 E(ELEC)=-17639.446 | | E(HARM)=1995.725 E(CDIH)=19.334 E(NCS )=0.000 E(NOE )=46.987 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1257.132 E(kin)=384.961 temperature=22.028 | | Etotal =991.275 grad(E)=1.485 E(BOND)=208.780 E(ANGL)=159.299 | | E(DIHE)=9.804 E(IMPR)=13.711 E(VDW )=70.573 E(ELEC)=151.316 | | E(HARM)=624.605 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=8.512 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=347.178 E(kin)=8650.859 temperature=495.004 | | Etotal =-8303.682 grad(E)=38.526 E(BOND)=3118.820 E(ANGL)=2290.720 | | E(DIHE)=842.977 E(IMPR)=138.371 E(VDW )=676.080 E(ELEC)=-17536.119 | | E(HARM)=2097.053 E(CDIH)=18.679 E(NCS )=0.000 E(NOE )=49.738 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=422.469 E(kin)=8770.465 temperature=501.848 | | Etotal =-8347.996 grad(E)=38.136 E(BOND)=3114.706 E(ANGL)=2232.031 | | E(DIHE)=846.053 E(IMPR)=135.792 E(VDW )=709.278 E(ELEC)=-17582.893 | | E(HARM)=2130.822 E(CDIH)=18.582 E(NCS )=0.000 E(NOE )=47.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.690 E(kin)=77.090 temperature=4.411 | | Etotal =84.718 grad(E)=0.505 E(BOND)=74.304 E(ANGL)=59.569 | | E(DIHE)=3.398 E(IMPR)=5.150 E(VDW )=51.809 E(ELEC)=80.992 | | E(HARM)=30.422 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=4.915 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24.015 E(kin)=8541.396 temperature=488.740 | | Etotal =-8565.411 grad(E)=37.656 E(BOND)=3053.648 E(ANGL)=2193.419 | | E(DIHE)=859.930 E(IMPR)=137.606 E(VDW )=703.537 E(ELEC)=-17620.595 | | E(HARM)=2040.757 E(CDIH)=19.084 E(NCS )=0.000 E(NOE )=47.202 | | 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 150 steps ----------------------- | E(kin)+E(total)=1074.471 E(kin)=356.390 temperature=20.393 | | Etotal =825.295 grad(E)=1.292 E(BOND)=181.007 E(ANGL)=137.280 | | E(DIHE)=12.814 E(IMPR)=11.654 E(VDW )=65.050 E(ELEC)=134.765 | | E(HARM)=514.249 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=7.514 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=308.326 E(kin)=8960.027 temperature=512.694 | | Etotal =-8651.701 grad(E)=36.960 E(BOND)=2976.289 E(ANGL)=2095.305 | | E(DIHE)=868.265 E(IMPR)=139.505 E(VDW )=704.894 E(ELEC)=-17582.876 | | E(HARM)=2060.578 E(CDIH)=24.390 E(NCS )=0.000 E(NOE )=61.949 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=342.148 E(kin)=8749.598 temperature=500.654 | | Etotal =-8407.450 grad(E)=37.983 E(BOND)=3087.192 E(ANGL)=2215.071 | | E(DIHE)=860.902 E(IMPR)=136.244 E(VDW )=698.378 E(ELEC)=-17614.319 | | E(HARM)=2137.214 E(CDIH)=20.198 E(NCS )=0.000 E(NOE )=51.670 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.265 E(kin)=84.409 temperature=4.830 | | Etotal =89.159 grad(E)=0.568 E(BOND)=95.359 E(ANGL)=69.907 | | E(DIHE)=8.075 E(IMPR)=7.698 E(VDW )=12.442 E(ELEC)=86.536 | | E(HARM)=33.889 E(CDIH)=6.685 E(NCS )=0.000 E(NOE )=3.697 | | 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 200 steps ----------------------------- | E(kin)+E(total)=67.526 E(kin)=8593.446 temperature=491.719 | | Etotal =-8525.921 grad(E)=37.738 E(BOND)=3062.034 E(ANGL)=2198.832 | | E(DIHE)=860.173 E(IMPR)=137.266 E(VDW )=702.247 E(ELEC)=-17619.026 | | E(HARM)=2064.871 E(CDIH)=19.362 E(NCS )=0.000 E(NOE )=48.319 | | 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 200 steps ----------------------- | E(kin)+E(total)=944.015 E(kin)=324.298 temperature=18.556 | | Etotal =719.374 grad(E)=1.163 E(BOND)=164.490 E(ANGL)=124.274 | | E(DIHE)=11.817 E(IMPR)=10.818 E(VDW )=56.722 E(ELEC)=124.502 | | E(HARM)=447.628 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=7.036 | | 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] : 16.81502 -25.54604 29.56301 velocity [A/ps] : 0.02206 -0.03923 0.03227 ang. mom. [amu A/ps] :-207731.48277 -31299.65100 132714.46597 kin. ener. [Kcal/mol] : 1.07438 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: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5863 SELRPN: 0 atoms have been selected out of 5863 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 velocity [A/ps] : -0.00779 0.01592 -0.03866 ang. mom. [amu A/ps] :-301067.72111 190662.05804 179790.82343 kin. ener. [Kcal/mol] : 0.63378 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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 14951 exclusions, 5050 interactions(1-4) and 9901 GB exclusions NBONDS: found 562375 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)=-119.005 E(kin)=8856.743 temperature=506.784 | | Etotal =-8975.748 grad(E)=36.552 E(BOND)=2976.289 E(ANGL)=2095.305 | | E(DIHE)=2604.796 E(IMPR)=139.505 E(VDW )=704.894 E(ELEC)=-17582.876 | | E(HARM)=0.000 E(CDIH)=24.390 E(NCS )=0.000 E(NOE )=61.949 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-355.416 E(kin)=8886.644 temperature=508.495 | | Etotal =-9242.060 grad(E)=36.212 E(BOND)=2847.169 E(ANGL)=2429.428 | | E(DIHE)=2088.194 E(IMPR)=197.135 E(VDW )=613.483 E(ELEC)=-17505.130 | | E(HARM)=0.000 E(CDIH)=15.605 E(NCS )=0.000 E(NOE )=72.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-169.717 E(kin)=8768.596 temperature=501.741 | | Etotal =-8938.313 grad(E)=36.548 E(BOND)=2920.880 E(ANGL)=2317.966 | | E(DIHE)=2306.241 E(IMPR)=169.979 E(VDW )=859.314 E(ELEC)=-17594.815 | | E(HARM)=0.000 E(CDIH)=21.608 E(NCS )=0.000 E(NOE )=60.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.528 E(kin)=98.762 temperature=5.651 | | Etotal =133.873 grad(E)=0.301 E(BOND)=73.191 E(ANGL)=104.873 | | E(DIHE)=151.866 E(IMPR)=13.157 E(VDW )=128.206 E(ELEC)=89.087 | | E(HARM)=0.000 E(CDIH)=6.290 E(NCS )=0.000 E(NOE )=5.734 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-959.495 E(kin)=8813.045 temperature=504.284 | | Etotal =-9772.540 grad(E)=35.819 E(BOND)=2716.156 E(ANGL)=2471.821 | | E(DIHE)=2051.932 E(IMPR)=187.698 E(VDW )=517.360 E(ELEC)=-17812.723 | | E(HARM)=0.000 E(CDIH)=18.059 E(NCS )=0.000 E(NOE )=77.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-671.605 E(kin)=8810.774 temperature=504.154 | | Etotal =-9482.378 grad(E)=36.000 E(BOND)=2833.685 E(ANGL)=2428.225 | | E(DIHE)=2063.477 E(IMPR)=196.278 E(VDW )=566.707 E(ELEC)=-17669.994 | | E(HARM)=0.000 E(CDIH)=20.240 E(NCS )=0.000 E(NOE )=79.003 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.673 E(kin)=63.436 temperature=3.630 | | Etotal =180.208 grad(E)=0.385 E(BOND)=70.486 E(ANGL)=54.296 | | E(DIHE)=12.927 E(IMPR)=3.873 E(VDW )=34.622 E(ELEC)=108.272 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=10.454 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-420.661 E(kin)=8789.685 temperature=502.947 | | Etotal =-9210.345 grad(E)=36.274 E(BOND)=2877.282 E(ANGL)=2373.096 | | E(DIHE)=2184.859 E(IMPR)=183.129 E(VDW )=713.010 E(ELEC)=-17632.405 | | E(HARM)=0.000 E(CDIH)=20.924 E(NCS )=0.000 E(NOE )=69.759 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=283.139 E(kin)=85.638 temperature=4.900 | | Etotal =314.961 grad(E)=0.441 E(BOND)=84.044 E(ANGL)=100.062 | | E(DIHE)=162.323 E(IMPR)=16.339 E(VDW )=173.846 E(ELEC)=106.031 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=12.511 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1370.016 E(kin)=8807.301 temperature=503.955 | | Etotal =-10177.317 grad(E)=35.666 E(BOND)=2665.673 E(ANGL)=2484.787 | | E(DIHE)=1974.850 E(IMPR)=187.510 E(VDW )=646.836 E(ELEC)=-18241.076 | | E(HARM)=0.000 E(CDIH)=21.749 E(NCS )=0.000 E(NOE )=82.353 | | 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)=-1139.787 E(kin)=8790.803 temperature=503.011 | | Etotal =-9930.590 grad(E)=35.482 E(BOND)=2768.022 E(ANGL)=2425.910 | | E(DIHE)=2024.297 E(IMPR)=190.142 E(VDW )=568.385 E(ELEC)=-18002.664 | | E(HARM)=0.000 E(CDIH)=21.733 E(NCS )=0.000 E(NOE )=73.586 | | 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)=119.162 E(kin)=65.977 temperature=3.775 | | Etotal =150.055 grad(E)=0.398 E(BOND)=68.535 E(ANGL)=56.808 | | E(DIHE)=21.853 E(IMPR)=5.392 E(VDW )=34.400 E(ELEC)=157.644 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=4.466 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-660.370 E(kin)=8790.057 temperature=502.969 | | Etotal =-9450.427 grad(E)=36.010 E(BOND)=2840.862 E(ANGL)=2390.700 | | E(DIHE)=2131.338 E(IMPR)=185.466 E(VDW )=664.802 E(ELEC)=-17755.824 | | E(HARM)=0.000 E(CDIH)=21.194 E(NCS )=0.000 E(NOE )=71.035 | | 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)=416.052 E(kin)=79.627 temperature=4.556 | | Etotal =434.646 grad(E)=0.568 E(BOND)=94.485 E(ANGL)=91.491 | | E(DIHE)=153.147 E(IMPR)=14.092 E(VDW )=158.716 E(ELEC)=215.044 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=10.689 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1677.394 E(kin)=8700.457 temperature=497.842 | | Etotal =-10377.851 grad(E)=35.308 E(BOND)=2681.833 E(ANGL)=2457.941 | | E(DIHE)=1955.138 E(IMPR)=184.422 E(VDW )=773.159 E(ELEC)=-18521.151 | | E(HARM)=0.000 E(CDIH)=21.836 E(NCS )=0.000 E(NOE )=68.972 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1538.750 E(kin)=8773.294 temperature=502.010 | | Etotal =-10312.045 grad(E)=35.053 E(BOND)=2722.023 E(ANGL)=2446.143 | | E(DIHE)=1962.834 E(IMPR)=182.312 E(VDW )=697.560 E(ELEC)=-18426.650 | | E(HARM)=0.000 E(CDIH)=25.114 E(NCS )=0.000 E(NOE )=78.620 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.528 E(kin)=63.550 temperature=3.636 | | Etotal =101.480 grad(E)=0.383 E(BOND)=68.768 E(ANGL)=52.524 | | E(DIHE)=12.387 E(IMPR)=9.151 E(VDW )=29.278 E(ELEC)=95.104 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=13.475 | | E(COUP)=0.000 E(CARB)=0.000 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)=-879.965 E(kin)=8785.867 temperature=502.729 | | Etotal =-9665.831 grad(E)=35.771 E(BOND)=2811.152 E(ANGL)=2404.561 | | E(DIHE)=2089.212 E(IMPR)=184.678 E(VDW )=672.991 E(ELEC)=-17923.531 | | E(HARM)=0.000 E(CDIH)=22.174 E(NCS )=0.000 E(NOE )=72.931 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=525.463 E(kin)=76.274 temperature=4.364 | | Etotal =532.409 grad(E)=0.671 E(BOND)=102.596 E(ANGL)=86.856 | | E(DIHE)=151.501 E(IMPR)=13.105 E(VDW )=138.956 E(ELEC)=348.311 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=11.911 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1784.151 E(kin)=8797.825 temperature=503.413 | | Etotal =-10581.976 grad(E)=34.003 E(BOND)=2646.634 E(ANGL)=2348.540 | | E(DIHE)=1965.202 E(IMPR)=207.774 E(VDW )=762.453 E(ELEC)=-18644.420 | | E(HARM)=0.000 E(CDIH)=18.340 E(NCS )=0.000 E(NOE )=113.501 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1738.124 E(kin)=8749.758 temperature=500.663 | | Etotal =-10487.882 grad(E)=34.836 E(BOND)=2699.039 E(ANGL)=2463.284 | | E(DIHE)=1971.483 E(IMPR)=209.953 E(VDW )=713.729 E(ELEC)=-18657.331 | | E(HARM)=0.000 E(CDIH)=23.486 E(NCS )=0.000 E(NOE )=88.476 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.791 E(kin)=60.529 temperature=3.463 | | Etotal =68.257 grad(E)=0.442 E(BOND)=65.677 E(ANGL)=49.498 | | E(DIHE)=13.301 E(IMPR)=12.647 E(VDW )=28.054 E(ELEC)=49.882 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=10.655 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1051.597 E(kin)=8778.645 temperature=502.316 | | Etotal =-9830.241 grad(E)=35.584 E(BOND)=2788.730 E(ANGL)=2416.306 | | E(DIHE)=2065.666 E(IMPR)=189.733 E(VDW )=681.139 E(ELEC)=-18070.291 | | E(HARM)=0.000 E(CDIH)=22.436 E(NCS )=0.000 E(NOE )=76.040 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=582.169 E(kin)=74.803 temperature=4.280 | | Etotal =579.502 grad(E)=0.734 E(BOND)=106.276 E(ANGL)=84.124 | | E(DIHE)=143.580 E(IMPR)=16.480 E(VDW )=125.976 E(ELEC)=428.612 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=13.224 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1992.866 E(kin)=8719.347 temperature=498.923 | | Etotal =-10712.213 grad(E)=34.555 E(BOND)=2739.959 E(ANGL)=2393.650 | | E(DIHE)=1953.634 E(IMPR)=213.751 E(VDW )=616.830 E(ELEC)=-18733.224 | | E(HARM)=0.000 E(CDIH)=29.636 E(NCS )=0.000 E(NOE )=73.551 | | 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)=-1800.447 E(kin)=8763.850 temperature=501.469 | | Etotal =-10564.298 grad(E)=34.833 E(BOND)=2693.153 E(ANGL)=2458.157 | | E(DIHE)=1953.052 E(IMPR)=212.490 E(VDW )=673.892 E(ELEC)=-18667.603 | | E(HARM)=0.000 E(CDIH)=22.643 E(NCS )=0.000 E(NOE )=89.917 | | 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)=88.771 E(kin)=76.950 temperature=4.403 | | Etotal =130.628 grad(E)=0.439 E(BOND)=59.866 E(ANGL)=48.827 | | E(DIHE)=8.884 E(IMPR)=5.644 E(VDW )=36.146 E(ELEC)=67.396 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=13.017 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1176.405 E(kin)=8776.179 temperature=502.175 | | Etotal =-9952.584 grad(E)=35.459 E(BOND)=2772.800 E(ANGL)=2423.281 | | E(DIHE)=2046.897 E(IMPR)=193.526 E(VDW )=679.931 E(ELEC)=-18169.843 | | E(HARM)=0.000 E(CDIH)=22.471 E(NCS )=0.000 E(NOE )=78.353 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=601.360 E(kin)=75.367 temperature=4.313 | | Etotal =597.942 grad(E)=0.748 E(BOND)=106.199 E(ANGL)=80.858 | | E(DIHE)=137.673 E(IMPR)=17.423 E(VDW )=115.974 E(ELEC)=450.999 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=14.167 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2005.119 E(kin)=8738.383 temperature=500.012 | | Etotal =-10743.502 grad(E)=34.313 E(BOND)=2715.311 E(ANGL)=2388.600 | | E(DIHE)=1951.663 E(IMPR)=212.630 E(VDW )=673.134 E(ELEC)=-18785.893 | | E(HARM)=0.000 E(CDIH)=32.069 E(NCS )=0.000 E(NOE )=68.985 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1980.258 E(kin)=8739.154 temperature=500.056 | | Etotal =-10719.412 grad(E)=34.635 E(BOND)=2668.233 E(ANGL)=2430.743 | | E(DIHE)=1960.294 E(IMPR)=215.036 E(VDW )=664.417 E(ELEC)=-18756.567 | | E(HARM)=0.000 E(CDIH)=22.257 E(NCS )=0.000 E(NOE )=76.174 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.686 E(kin)=65.905 temperature=3.771 | | Etotal =72.512 grad(E)=0.272 E(BOND)=50.767 E(ANGL)=48.394 | | E(DIHE)=8.583 E(IMPR)=4.546 E(VDW )=28.553 E(ELEC)=37.588 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=5.819 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1291.241 E(kin)=8770.890 temperature=501.872 | | Etotal =-10062.131 grad(E)=35.341 E(BOND)=2757.862 E(ANGL)=2424.347 | | E(DIHE)=2034.525 E(IMPR)=196.598 E(VDW )=677.715 E(ELEC)=-18253.660 | | E(HARM)=0.000 E(CDIH)=22.440 E(NCS )=0.000 E(NOE )=78.042 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=623.965 E(kin)=75.214 temperature=4.304 | | Etotal =615.802 grad(E)=0.757 E(BOND)=106.649 E(ANGL)=77.106 | | E(DIHE)=131.054 E(IMPR)=17.883 E(VDW )=108.048 E(ELEC)=465.507 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=13.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2137.516 E(kin)=8770.646 temperature=501.858 | | Etotal =-10908.162 grad(E)=33.921 E(BOND)=2678.450 E(ANGL)=2314.026 | | E(DIHE)=1949.789 E(IMPR)=209.521 E(VDW )=712.023 E(ELEC)=-18868.981 | | E(HARM)=0.000 E(CDIH)=16.604 E(NCS )=0.000 E(NOE )=80.407 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2068.574 E(kin)=8755.788 temperature=501.008 | | Etotal =-10824.362 grad(E)=34.459 E(BOND)=2662.811 E(ANGL)=2368.480 | | E(DIHE)=1942.999 E(IMPR)=214.993 E(VDW )=683.531 E(ELEC)=-18791.787 | | E(HARM)=0.000 E(CDIH)=21.979 E(NCS )=0.000 E(NOE )=72.631 | | 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)=34.243 E(kin)=59.164 temperature=3.385 | | Etotal =63.639 grad(E)=0.357 E(BOND)=59.993 E(ANGL)=44.468 | | E(DIHE)=7.919 E(IMPR)=6.064 E(VDW )=29.946 E(ELEC)=43.794 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=6.853 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1388.408 E(kin)=8769.002 temperature=501.764 | | Etotal =-10157.410 grad(E)=35.231 E(BOND)=2745.981 E(ANGL)=2417.364 | | E(DIHE)=2023.085 E(IMPR)=198.898 E(VDW )=678.442 E(ELEC)=-18320.926 | | E(HARM)=0.000 E(CDIH)=22.383 E(NCS )=0.000 E(NOE )=77.365 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=637.888 E(kin)=73.569 temperature=4.210 | | Etotal =629.177 grad(E)=0.776 E(BOND)=106.726 E(ANGL)=76.097 | | E(DIHE)=126.302 E(IMPR)=17.929 E(VDW )=101.641 E(ELEC)=470.662 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=12.820 | | 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 609291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2008.599 E(kin)=8700.874 temperature=497.866 | | Etotal =-10709.473 grad(E)=34.937 E(BOND)=2703.846 E(ANGL)=2374.515 | | E(DIHE)=1931.446 E(IMPR)=229.550 E(VDW )=581.899 E(ELEC)=-18624.414 | | E(HARM)=0.000 E(CDIH)=15.022 E(NCS )=0.000 E(NOE )=78.664 | | 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)=-2077.385 E(kin)=8723.081 temperature=499.136 | | Etotal =-10800.466 grad(E)=34.489 E(BOND)=2643.730 E(ANGL)=2404.054 | | E(DIHE)=1930.691 E(IMPR)=227.045 E(VDW )=622.316 E(ELEC)=-18720.676 | | E(HARM)=0.000 E(CDIH)=20.531 E(NCS )=0.000 E(NOE )=71.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.142 E(kin)=61.096 temperature=3.496 | | Etotal =70.970 grad(E)=0.337 E(BOND)=54.678 E(ANGL)=46.858 | | E(DIHE)=8.900 E(IMPR)=5.645 E(VDW )=85.961 E(ELEC)=109.895 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=6.038 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1464.961 E(kin)=8763.900 temperature=501.472 | | Etotal =-10228.861 grad(E)=35.148 E(BOND)=2734.620 E(ANGL)=2415.885 | | E(DIHE)=2012.819 E(IMPR)=202.025 E(VDW )=672.205 E(ELEC)=-18365.343 | | E(HARM)=0.000 E(CDIH)=22.177 E(NCS )=0.000 E(NOE )=76.752 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=639.324 E(kin)=73.716 temperature=4.218 | | Etotal =627.120 grad(E)=0.776 E(BOND)=107.189 E(ANGL)=73.545 | | E(DIHE)=122.604 E(IMPR)=19.171 E(VDW )=101.564 E(ELEC)=462.638 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=12.375 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2204.877 E(kin)=8716.848 temperature=498.780 | | Etotal =-10921.724 grad(E)=34.631 E(BOND)=2671.852 E(ANGL)=2450.843 | | E(DIHE)=1898.342 E(IMPR)=219.834 E(VDW )=604.008 E(ELEC)=-18884.356 | | E(HARM)=0.000 E(CDIH)=20.026 E(NCS )=0.000 E(NOE )=97.727 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2073.957 E(kin)=8763.203 temperature=501.432 | | Etotal =-10837.160 grad(E)=34.499 E(BOND)=2644.936 E(ANGL)=2404.544 | | E(DIHE)=1914.551 E(IMPR)=227.286 E(VDW )=628.012 E(ELEC)=-18748.533 | | E(HARM)=0.000 E(CDIH)=22.376 E(NCS )=0.000 E(NOE )=69.668 | | 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)=68.576 E(kin)=53.353 temperature=3.053 | | Etotal =93.792 grad(E)=0.295 E(BOND)=51.235 E(ANGL)=39.481 | | E(DIHE)=9.775 E(IMPR)=6.149 E(VDW )=53.459 E(ELEC)=107.303 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=10.171 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1525.861 E(kin)=8763.830 temperature=501.468 | | Etotal =-10289.690 grad(E)=35.083 E(BOND)=2725.651 E(ANGL)=2414.751 | | E(DIHE)=2002.992 E(IMPR)=204.551 E(VDW )=667.786 E(ELEC)=-18403.662 | | E(HARM)=0.000 E(CDIH)=22.197 E(NCS )=0.000 E(NOE )=76.043 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=633.806 E(kin)=71.940 temperature=4.116 | | Etotal =623.004 grad(E)=0.767 E(BOND)=106.428 E(ANGL)=70.960 | | E(DIHE)=120.030 E(IMPR)=19.798 E(VDW )=98.718 E(ELEC)=454.969 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=12.357 | | 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 626180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2297.066 E(kin)=8712.944 temperature=498.556 | | Etotal =-11010.010 grad(E)=34.452 E(BOND)=2652.812 E(ANGL)=2387.243 | | E(DIHE)=1907.093 E(IMPR)=207.730 E(VDW )=662.116 E(ELEC)=-18926.904 | | E(HARM)=0.000 E(CDIH)=22.494 E(NCS )=0.000 E(NOE )=77.407 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2242.695 E(kin)=8748.714 temperature=500.603 | | Etotal =-10991.410 grad(E)=34.387 E(BOND)=2632.810 E(ANGL)=2397.666 | | E(DIHE)=1903.282 E(IMPR)=206.809 E(VDW )=594.767 E(ELEC)=-18833.518 | | E(HARM)=0.000 E(CDIH)=25.039 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)=38.546 E(kin)=38.706 temperature=2.215 | | Etotal =54.461 grad(E)=0.197 E(BOND)=45.233 E(ANGL)=30.857 | | E(DIHE)=6.719 E(IMPR)=6.310 E(VDW )=25.833 E(ELEC)=49.230 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=8.462 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1591.027 E(kin)=8762.456 temperature=501.389 | | Etotal =-10353.483 grad(E)=35.020 E(BOND)=2717.211 E(ANGL)=2413.198 | | E(DIHE)=1993.927 E(IMPR)=204.757 E(VDW )=661.148 E(ELEC)=-18442.740 | | E(HARM)=0.000 E(CDIH)=22.455 E(NCS )=0.000 E(NOE )=76.561 | | E(COUP)=0.000 E(CARB)=0.000 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)=638.587 E(kin)=69.714 temperature=3.989 | | Etotal =627.546 grad(E)=0.761 E(BOND)=105.809 E(ANGL)=68.471 | | E(DIHE)=117.997 E(IMPR)=18.984 E(VDW )=96.750 E(ELEC)=451.298 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=12.166 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2376.882 E(kin)=8712.156 temperature=498.511 | | Etotal =-11089.038 grad(E)=34.413 E(BOND)=2662.407 E(ANGL)=2353.750 | | E(DIHE)=1910.818 E(IMPR)=211.187 E(VDW )=599.724 E(ELEC)=-18910.490 | | E(HARM)=0.000 E(CDIH)=17.242 E(NCS )=0.000 E(NOE )=66.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2286.130 E(kin)=8748.070 temperature=500.566 | | Etotal =-11034.200 grad(E)=34.435 E(BOND)=2637.636 E(ANGL)=2378.226 | | E(DIHE)=1895.779 E(IMPR)=205.521 E(VDW )=589.944 E(ELEC)=-18832.161 | | E(HARM)=0.000 E(CDIH)=24.510 E(NCS )=0.000 E(NOE )=66.346 | | 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 50 steps ----------------------- | E(kin)+E(total)=47.168 E(kin)=46.420 temperature=2.656 | | Etotal =70.084 grad(E)=0.225 E(BOND)=43.506 E(ANGL)=40.288 | | E(DIHE)=7.991 E(IMPR)=4.526 E(VDW )=32.236 E(ELEC)=72.536 | | E(HARM)=0.000 E(CDIH)=7.165 E(NCS )=0.000 E(NOE )=6.149 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1648.953 E(kin)=8761.257 temperature=501.321 | | Etotal =-10410.210 grad(E)=34.971 E(BOND)=2710.580 E(ANGL)=2410.283 | | E(DIHE)=1985.748 E(IMPR)=204.820 E(VDW )=655.214 E(ELEC)=-18475.192 | | E(HARM)=0.000 E(CDIH)=22.626 E(NCS )=0.000 E(NOE )=75.710 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=641.019 E(kin)=68.194 temperature=3.902 | | Etotal =629.922 grad(E)=0.749 E(BOND)=104.423 E(ANGL)=67.278 | | E(DIHE)=116.207 E(IMPR)=18.224 E(VDW )=95.155 E(ELEC)=445.780 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=12.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2515.494 E(kin)=8731.198 temperature=499.601 | | Etotal =-11246.692 grad(E)=34.241 E(BOND)=2649.872 E(ANGL)=2302.854 | | E(DIHE)=1936.442 E(IMPR)=204.053 E(VDW )=599.039 E(ELEC)=-19029.062 | | E(HARM)=0.000 E(CDIH)=18.611 E(NCS )=0.000 E(NOE )=71.500 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2427.235 E(kin)=8755.247 temperature=500.977 | | Etotal =-11182.482 grad(E)=34.349 E(BOND)=2623.106 E(ANGL)=2396.686 | | E(DIHE)=1917.122 E(IMPR)=207.557 E(VDW )=552.636 E(ELEC)=-18969.866 | | E(HARM)=0.000 E(CDIH)=18.479 E(NCS )=0.000 E(NOE )=71.799 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.739 E(kin)=28.508 temperature=1.631 | | Etotal =58.204 grad(E)=0.115 E(BOND)=32.600 E(ANGL)=34.976 | | E(DIHE)=11.344 E(IMPR)=7.058 E(VDW )=42.781 E(ELEC)=71.363 | | E(HARM)=0.000 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=8.132 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1708.820 E(kin)=8760.795 temperature=501.294 | | Etotal =-10469.615 grad(E)=34.924 E(BOND)=2703.851 E(ANGL)=2409.237 | | E(DIHE)=1980.469 E(IMPR)=205.031 E(VDW )=647.324 E(ELEC)=-18513.243 | | E(HARM)=0.000 E(CDIH)=22.307 E(NCS )=0.000 E(NOE )=75.409 | | E(COUP)=0.000 E(CARB)=0.000 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)=649.986 E(kin)=66.013 temperature=3.777 | | Etotal =639.443 grad(E)=0.739 E(BOND)=103.394 E(ANGL)=65.463 | | E(DIHE)=113.180 E(IMPR)=17.633 E(VDW )=96.156 E(ELEC)=448.554 | | E(HARM)=0.000 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=11.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2372.999 E(kin)=8717.727 temperature=498.830 | | Etotal =-11090.726 grad(E)=34.332 E(BOND)=2620.449 E(ANGL)=2380.970 | | E(DIHE)=1904.878 E(IMPR)=219.957 E(VDW )=566.182 E(ELEC)=-18890.502 | | E(HARM)=0.000 E(CDIH)=27.350 E(NCS )=0.000 E(NOE )=79.992 | | 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)=-2389.056 E(kin)=8719.987 temperature=498.959 | | Etotal =-11109.044 grad(E)=34.403 E(BOND)=2621.815 E(ANGL)=2383.340 | | E(DIHE)=1923.442 E(IMPR)=205.928 E(VDW )=563.081 E(ELEC)=-18902.371 | | E(HARM)=0.000 E(CDIH)=23.571 E(NCS )=0.000 E(NOE )=72.149 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.790 E(kin)=53.288 temperature=3.049 | | Etotal =67.478 grad(E)=0.171 E(BOND)=34.562 E(ANGL)=32.555 | | E(DIHE)=12.578 E(IMPR)=8.353 E(VDW )=16.011 E(ELEC)=43.522 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=11.384 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1757.409 E(kin)=8757.880 temperature=501.127 | | Etotal =-10515.289 grad(E)=34.886 E(BOND)=2697.991 E(ANGL)=2407.387 | | E(DIHE)=1976.396 E(IMPR)=205.095 E(VDW )=641.306 E(ELEC)=-18541.038 | | E(HARM)=0.000 E(CDIH)=22.398 E(NCS )=0.000 E(NOE )=75.176 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=650.619 E(kin)=66.028 temperature=3.778 | | Etotal =638.064 grad(E)=0.726 E(BOND)=102.267 E(ANGL)=64.027 | | E(DIHE)=110.098 E(IMPR)=17.139 E(VDW )=95.260 E(ELEC)=443.856 | | E(HARM)=0.000 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=11.896 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 658531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2432.960 E(kin)=8732.992 temperature=499.703 | | Etotal =-11165.952 grad(E)=34.854 E(BOND)=2694.528 E(ANGL)=2410.573 | | E(DIHE)=1907.743 E(IMPR)=223.158 E(VDW )=471.628 E(ELEC)=-18967.088 | | E(HARM)=0.000 E(CDIH)=25.689 E(NCS )=0.000 E(NOE )=67.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2394.395 E(kin)=8747.781 temperature=500.550 | | Etotal =-11142.176 grad(E)=34.466 E(BOND)=2619.931 E(ANGL)=2387.041 | | E(DIHE)=1915.426 E(IMPR)=213.582 E(VDW )=475.450 E(ELEC)=-18844.641 | | E(HARM)=0.000 E(CDIH)=22.477 E(NCS )=0.000 E(NOE )=68.558 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.908 E(kin)=46.827 temperature=2.679 | | Etotal =53.552 grad(E)=0.174 E(BOND)=31.490 E(ANGL)=30.752 | | E(DIHE)=10.514 E(IMPR)=6.037 E(VDW )=35.943 E(ELEC)=46.231 | | E(HARM)=0.000 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=13.444 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1799.874 E(kin)=8757.207 temperature=501.089 | | Etotal =-10557.081 grad(E)=34.858 E(BOND)=2692.787 E(ANGL)=2406.031 | | E(DIHE)=1972.331 E(IMPR)=205.661 E(VDW )=630.249 E(ELEC)=-18561.278 | | E(HARM)=0.000 E(CDIH)=22.403 E(NCS )=0.000 E(NOE )=74.735 | | 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 750 steps ----------------------- | E(kin)+E(total)=648.382 E(kin)=64.974 temperature=3.718 | | Etotal =636.103 grad(E)=0.711 E(BOND)=101.027 E(ANGL)=62.570 | | E(DIHE)=107.481 E(IMPR)=16.765 E(VDW )=101.328 E(ELEC)=435.605 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=12.118 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 665974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2512.976 E(kin)=8760.765 temperature=501.293 | | Etotal =-11273.741 grad(E)=34.350 E(BOND)=2614.504 E(ANGL)=2401.312 | | E(DIHE)=1902.990 E(IMPR)=210.865 E(VDW )=550.940 E(ELEC)=-19035.234 | | E(HARM)=0.000 E(CDIH)=13.942 E(NCS )=0.000 E(NOE )=66.940 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2461.437 E(kin)=8747.829 temperature=500.552 | | Etotal =-11209.266 grad(E)=34.403 E(BOND)=2620.588 E(ANGL)=2372.110 | | E(DIHE)=1911.143 E(IMPR)=218.679 E(VDW )=543.570 E(ELEC)=-18961.257 | | E(HARM)=0.000 E(CDIH)=25.161 E(NCS )=0.000 E(NOE )=60.739 | | 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)=25.213 E(kin)=49.526 temperature=2.834 | | Etotal =54.484 grad(E)=0.196 E(BOND)=40.967 E(ANGL)=31.894 | | E(DIHE)=9.939 E(IMPR)=7.078 E(VDW )=20.608 E(ELEC)=33.904 | | E(HARM)=0.000 E(CDIH)=7.558 E(NCS )=0.000 E(NOE )=6.770 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1841.222 E(kin)=8756.621 temperature=501.055 | | Etotal =-10597.843 grad(E)=34.830 E(BOND)=2688.275 E(ANGL)=2403.911 | | E(DIHE)=1968.507 E(IMPR)=206.474 E(VDW )=624.832 E(ELEC)=-18586.277 | | E(HARM)=0.000 E(CDIH)=22.575 E(NCS )=0.000 E(NOE )=73.860 | | 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 800 steps ----------------------- | E(kin)+E(total)=647.926 E(kin)=64.158 temperature=3.671 | | Etotal =635.961 grad(E)=0.699 E(BOND)=99.895 E(ANGL)=61.654 | | E(DIHE)=105.146 E(IMPR)=16.630 E(VDW )=100.461 E(ELEC)=432.826 | | E(HARM)=0.000 E(CDIH)=5.632 E(NCS )=0.000 E(NOE )=12.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2479.042 E(kin)=8709.998 temperature=498.388 | | Etotal =-11189.039 grad(E)=34.599 E(BOND)=2557.382 E(ANGL)=2455.522 | | E(DIHE)=1889.474 E(IMPR)=214.895 E(VDW )=580.092 E(ELEC)=-18992.288 | | E(HARM)=0.000 E(CDIH)=38.302 E(NCS )=0.000 E(NOE )=67.582 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2492.361 E(kin)=8732.931 temperature=499.700 | | Etotal =-11225.292 grad(E)=34.441 E(BOND)=2626.134 E(ANGL)=2384.936 | | E(DIHE)=1905.900 E(IMPR)=205.828 E(VDW )=544.399 E(ELEC)=-18979.021 | | E(HARM)=0.000 E(CDIH)=20.727 E(NCS )=0.000 E(NOE )=65.805 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.492 E(kin)=42.309 temperature=2.421 | | Etotal =46.573 grad(E)=0.158 E(BOND)=40.200 E(ANGL)=42.115 | | E(DIHE)=6.210 E(IMPR)=6.723 E(VDW )=33.869 E(ELEC)=51.666 | | E(HARM)=0.000 E(CDIH)=5.062 E(NCS )=0.000 E(NOE )=8.290 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1879.524 E(kin)=8755.227 temperature=500.976 | | Etotal =-10634.751 grad(E)=34.807 E(BOND)=2684.620 E(ANGL)=2402.795 | | E(DIHE)=1964.824 E(IMPR)=206.436 E(VDW )=620.100 E(ELEC)=-18609.380 | | E(HARM)=0.000 E(CDIH)=22.467 E(NCS )=0.000 E(NOE )=73.386 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=647.020 E(kin)=63.328 temperature=3.624 | | Etotal =634.491 grad(E)=0.685 E(BOND)=98.492 E(ANGL)=60.843 | | E(DIHE)=103.076 E(IMPR)=16.217 E(VDW )=99.621 E(ELEC)=430.134 | | E(HARM)=0.000 E(CDIH)=5.617 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 | ------------------------------------------------------------------------------- NBONDS: found 678819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2464.543 E(kin)=8814.101 temperature=504.344 | | Etotal =-11278.644 grad(E)=34.546 E(BOND)=2629.385 E(ANGL)=2340.231 | | E(DIHE)=1878.738 E(IMPR)=198.988 E(VDW )=461.164 E(ELEC)=-18869.445 | | E(HARM)=0.000 E(CDIH)=19.169 E(NCS )=0.000 E(NOE )=63.125 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2415.539 E(kin)=8738.831 temperature=500.037 | | Etotal =-11154.370 grad(E)=34.588 E(BOND)=2637.892 E(ANGL)=2389.626 | | E(DIHE)=1886.380 E(IMPR)=203.972 E(VDW )=500.206 E(ELEC)=-18863.709 | | E(HARM)=0.000 E(CDIH)=23.879 E(NCS )=0.000 E(NOE )=67.384 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.683 E(kin)=49.229 temperature=2.817 | | Etotal =63.401 grad(E)=0.234 E(BOND)=38.558 E(ANGL)=37.311 | | E(DIHE)=7.319 E(IMPR)=6.599 E(VDW )=30.558 E(ELEC)=61.556 | | E(HARM)=0.000 E(CDIH)=5.718 E(NCS )=0.000 E(NOE )=4.224 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1909.303 E(kin)=8754.316 temperature=500.924 | | Etotal =-10663.619 grad(E)=34.795 E(BOND)=2682.024 E(ANGL)=2402.063 | | E(DIHE)=1960.466 E(IMPR)=206.299 E(VDW )=613.440 E(ELEC)=-18623.509 | | E(HARM)=0.000 E(CDIH)=22.545 E(NCS )=0.000 E(NOE )=73.053 | | E(COUP)=0.000 E(CARB)=0.000 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)=640.748 E(kin)=62.741 temperature=3.590 | | Etotal =628.175 grad(E)=0.670 E(BOND)=96.742 E(ANGL)=59.856 | | E(DIHE)=101.785 E(IMPR)=15.847 E(VDW )=100.892 E(ELEC)=422.304 | | E(HARM)=0.000 E(CDIH)=5.632 E(NCS )=0.000 E(NOE )=12.051 | | 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 682909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2517.470 E(kin)=8680.409 temperature=496.695 | | Etotal =-11197.880 grad(E)=34.546 E(BOND)=2623.943 E(ANGL)=2449.823 | | E(DIHE)=1863.978 E(IMPR)=204.016 E(VDW )=490.141 E(ELEC)=-18933.760 | | E(HARM)=0.000 E(CDIH)=24.792 E(NCS )=0.000 E(NOE )=79.188 | | 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)=-2541.666 E(kin)=8741.705 temperature=500.202 | | Etotal =-11283.371 grad(E)=34.475 E(BOND)=2617.916 E(ANGL)=2352.665 | | E(DIHE)=1878.721 E(IMPR)=205.904 E(VDW )=454.202 E(ELEC)=-18887.019 | | E(HARM)=0.000 E(CDIH)=22.681 E(NCS )=0.000 E(NOE )=71.560 | | 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)=26.397 E(kin)=45.754 temperature=2.618 | | Etotal =45.839 grad(E)=0.190 E(BOND)=34.064 E(ANGL)=32.571 | | E(DIHE)=10.789 E(IMPR)=8.829 E(VDW )=45.333 E(ELEC)=47.453 | | E(HARM)=0.000 E(CDIH)=6.072 E(NCS )=0.000 E(NOE )=7.584 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1942.585 E(kin)=8753.652 temperature=500.886 | | Etotal =-10696.238 grad(E)=34.778 E(BOND)=2678.649 E(ANGL)=2399.463 | | E(DIHE)=1956.164 E(IMPR)=206.279 E(VDW )=605.059 E(ELEC)=-18637.378 | | E(HARM)=0.000 E(CDIH)=22.552 E(NCS )=0.000 E(NOE )=72.974 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=639.472 E(kin)=62.027 temperature=3.549 | | Etotal =626.975 grad(E)=0.657 E(BOND)=95.564 E(ANGL)=59.763 | | E(DIHE)=100.769 E(IMPR)=15.557 E(VDW )=104.956 E(ELEC)=415.374 | | E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=11.862 | | 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 685444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2486.182 E(kin)=8775.754 temperature=502.150 | | Etotal =-11261.936 grad(E)=34.541 E(BOND)=2575.191 E(ANGL)=2425.988 | | E(DIHE)=1856.171 E(IMPR)=199.797 E(VDW )=465.272 E(ELEC)=-18875.318 | | E(HARM)=0.000 E(CDIH)=29.214 E(NCS )=0.000 E(NOE )=61.749 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2531.539 E(kin)=8737.385 temperature=499.955 | | Etotal =-11268.923 grad(E)=34.388 E(BOND)=2609.940 E(ANGL)=2397.456 | | E(DIHE)=1864.095 E(IMPR)=209.699 E(VDW )=444.855 E(ELEC)=-18886.859 | | E(HARM)=0.000 E(CDIH)=23.964 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.546 E(kin)=49.229 temperature=2.817 | | Etotal =58.424 grad(E)=0.223 E(BOND)=46.225 E(ANGL)=26.954 | | E(DIHE)=7.452 E(IMPR)=4.801 E(VDW )=30.914 E(ELEC)=58.731 | | E(HARM)=0.000 E(CDIH)=6.893 E(NCS )=0.000 E(NOE )=4.727 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1972.033 E(kin)=8752.839 temperature=500.839 | | Etotal =-10724.872 grad(E)=34.759 E(BOND)=2675.214 E(ANGL)=2399.363 | | E(DIHE)=1951.560 E(IMPR)=206.450 E(VDW )=597.049 E(ELEC)=-18649.852 | | E(HARM)=0.000 E(CDIH)=22.623 E(NCS )=0.000 E(NOE )=72.722 | | E(COUP)=0.000 E(CARB)=0.000 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)=636.413 E(kin)=61.552 temperature=3.522 | | Etotal =623.852 grad(E)=0.648 E(BOND)=94.905 E(ANGL)=58.563 | | E(DIHE)=100.260 E(IMPR)=15.219 E(VDW )=108.314 E(ELEC)=408.702 | | E(HARM)=0.000 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=11.662 | | 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 687530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2545.875 E(kin)=8749.051 temperature=500.622 | | Etotal =-11294.925 grad(E)=34.102 E(BOND)=2520.133 E(ANGL)=2464.246 | | E(DIHE)=1898.631 E(IMPR)=199.627 E(VDW )=439.804 E(ELEC)=-18899.986 | | E(HARM)=0.000 E(CDIH)=21.514 E(NCS )=0.000 E(NOE )=61.106 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2556.413 E(kin)=8743.531 temperature=500.306 | | Etotal =-11299.944 grad(E)=34.304 E(BOND)=2605.296 E(ANGL)=2382.150 | | E(DIHE)=1887.444 E(IMPR)=198.543 E(VDW )=433.787 E(ELEC)=-18891.632 | | E(HARM)=0.000 E(CDIH)=21.318 E(NCS )=0.000 E(NOE )=63.151 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.607 E(kin)=39.085 temperature=2.236 | | Etotal =42.391 grad(E)=0.231 E(BOND)=37.373 E(ANGL)=33.714 | | E(DIHE)=13.881 E(IMPR)=5.378 E(VDW )=16.274 E(ELEC)=16.826 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=4.237 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1999.861 E(kin)=8752.396 temperature=500.814 | | Etotal =-10752.256 grad(E)=34.737 E(BOND)=2671.885 E(ANGL)=2398.543 | | E(DIHE)=1948.507 E(IMPR)=206.073 E(VDW )=589.274 E(ELEC)=-18661.365 | | E(HARM)=0.000 E(CDIH)=22.561 E(NCS )=0.000 E(NOE )=72.266 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=633.452 E(kin)=60.704 temperature=3.473 | | Etotal =621.082 grad(E)=0.642 E(BOND)=94.160 E(ANGL)=57.739 | | E(DIHE)=98.838 E(IMPR)=14.993 E(VDW )=111.331 E(ELEC)=402.179 | | E(HARM)=0.000 E(CDIH)=5.653 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 | ------------------------------------------------------------------------------- NBONDS: found 688879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2492.457 E(kin)=8789.750 temperature=502.951 | | Etotal =-11282.207 grad(E)=34.245 E(BOND)=2553.192 E(ANGL)=2435.202 | | E(DIHE)=1884.564 E(IMPR)=202.515 E(VDW )=441.728 E(ELEC)=-18886.480 | | E(HARM)=0.000 E(CDIH)=13.359 E(NCS )=0.000 E(NOE )=73.714 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2515.785 E(kin)=8733.500 temperature=499.732 | | Etotal =-11249.285 grad(E)=34.311 E(BOND)=2609.890 E(ANGL)=2402.134 | | E(DIHE)=1899.988 E(IMPR)=204.439 E(VDW )=436.299 E(ELEC)=-18894.721 | | E(HARM)=0.000 E(CDIH)=21.866 E(NCS )=0.000 E(NOE )=70.820 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.627 E(kin)=45.503 temperature=2.604 | | Etotal =51.903 grad(E)=0.225 E(BOND)=37.012 E(ANGL)=35.543 | | E(DIHE)=11.271 E(IMPR)=5.713 E(VDW )=30.977 E(ELEC)=53.183 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=6.363 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2023.312 E(kin)=8751.537 temperature=500.765 | | Etotal =-10774.849 grad(E)=34.718 E(BOND)=2669.067 E(ANGL)=2398.706 | | E(DIHE)=1946.302 E(IMPR)=205.999 E(VDW )=582.321 E(ELEC)=-18671.972 | | E(HARM)=0.000 E(CDIH)=22.529 E(NCS )=0.000 E(NOE )=72.200 | | E(COUP)=0.000 E(CARB)=0.000 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)=628.185 E(kin)=60.225 temperature=3.446 | | Etotal =615.670 grad(E)=0.635 E(BOND)=93.232 E(ANGL)=56.923 | | E(DIHE)=97.123 E(IMPR)=14.703 E(VDW )=113.535 E(ELEC)=396.090 | | E(HARM)=0.000 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=11.417 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2529.339 E(kin)=8787.819 temperature=502.841 | | Etotal =-11317.158 grad(E)=33.966 E(BOND)=2580.235 E(ANGL)=2408.674 | | E(DIHE)=1881.627 E(IMPR)=190.465 E(VDW )=414.714 E(ELEC)=-18876.244 | | E(HARM)=0.000 E(CDIH)=22.961 E(NCS )=0.000 E(NOE )=60.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2556.285 E(kin)=8741.579 temperature=500.195 | | Etotal =-11297.864 grad(E)=34.269 E(BOND)=2606.238 E(ANGL)=2411.724 | | E(DIHE)=1877.324 E(IMPR)=193.346 E(VDW )=394.250 E(ELEC)=-18866.976 | | E(HARM)=0.000 E(CDIH)=19.568 E(NCS )=0.000 E(NOE )=66.662 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.752 E(kin)=48.288 temperature=2.763 | | Etotal =47.846 grad(E)=0.243 E(BOND)=41.956 E(ANGL)=37.995 | | E(DIHE)=6.934 E(IMPR)=2.982 E(VDW )=20.164 E(ELEC)=28.624 | | E(HARM)=0.000 E(CDIH)=6.583 E(NCS )=0.000 E(NOE )=7.248 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-2046.484 E(kin)=8751.104 temperature=500.740 | | Etotal =-10797.588 grad(E)=34.698 E(BOND)=2666.335 E(ANGL)=2399.272 | | E(DIHE)=1943.303 E(IMPR)=205.449 E(VDW )=574.144 E(ELEC)=-18680.451 | | E(HARM)=0.000 E(CDIH)=22.400 E(NCS )=0.000 E(NOE )=71.959 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=623.936 E(kin)=59.790 temperature=3.421 | | Etotal =611.592 grad(E)=0.630 E(BOND)=92.493 E(ANGL)=56.296 | | E(DIHE)=96.035 E(IMPR)=14.623 E(VDW )=117.552 E(ELEC)=389.465 | | E(HARM)=0.000 E(CDIH)=5.727 E(NCS )=0.000 E(NOE )=11.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2630.531 E(kin)=8732.521 temperature=499.676 | | Etotal =-11363.052 grad(E)=34.106 E(BOND)=2607.143 E(ANGL)=2367.148 | | E(DIHE)=1882.328 E(IMPR)=196.786 E(VDW )=370.111 E(ELEC)=-18890.085 | | E(HARM)=0.000 E(CDIH)=29.628 E(NCS )=0.000 E(NOE )=73.888 | | 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)=-2607.993 E(kin)=8749.954 temperature=500.674 | | Etotal =-11357.947 grad(E)=34.220 E(BOND)=2599.310 E(ANGL)=2387.220 | | E(DIHE)=1887.698 E(IMPR)=196.801 E(VDW )=395.152 E(ELEC)=-18915.137 | | E(HARM)=0.000 E(CDIH)=20.286 E(NCS )=0.000 E(NOE )=70.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.997 E(kin)=54.629 temperature=3.126 | | Etotal =81.378 grad(E)=0.217 E(BOND)=31.351 E(ANGL)=27.945 | | E(DIHE)=5.168 E(IMPR)=3.160 E(VDW )=34.611 E(ELEC)=52.578 | | E(HARM)=0.000 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=8.142 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-2069.881 E(kin)=8751.056 temperature=500.737 | | Etotal =-10820.937 grad(E)=34.678 E(BOND)=2663.542 E(ANGL)=2398.770 | | E(DIHE)=1940.986 E(IMPR)=205.088 E(VDW )=566.686 E(ELEC)=-18690.229 | | E(HARM)=0.000 E(CDIH)=22.312 E(NCS )=0.000 E(NOE )=71.908 | | 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 1200 steps ----------------------- | E(kin)+E(total)=621.188 E(kin)=59.585 temperature=3.409 | | Etotal =609.323 grad(E)=0.626 E(BOND)=91.754 E(ANGL)=55.457 | | E(DIHE)=94.673 E(IMPR)=14.433 E(VDW )=120.714 E(ELEC)=384.288 | | E(HARM)=0.000 E(CDIH)=5.760 E(NCS )=0.000 E(NOE )=11.213 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 692728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2654.305 E(kin)=8775.560 temperature=502.139 | | Etotal =-11429.865 grad(E)=34.279 E(BOND)=2603.209 E(ANGL)=2294.590 | | E(DIHE)=1915.877 E(IMPR)=190.126 E(VDW )=433.472 E(ELEC)=-18951.208 | | E(HARM)=0.000 E(CDIH)=22.417 E(NCS )=0.000 E(NOE )=61.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2676.975 E(kin)=8742.725 temperature=500.260 | | Etotal =-11419.700 grad(E)=34.171 E(BOND)=2592.642 E(ANGL)=2339.873 | | E(DIHE)=1896.322 E(IMPR)=190.119 E(VDW )=401.138 E(ELEC)=-18933.383 | | E(HARM)=0.000 E(CDIH)=21.494 E(NCS )=0.000 E(NOE )=72.096 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.106 E(kin)=47.262 temperature=2.704 | | Etotal =46.499 grad(E)=0.161 E(BOND)=34.879 E(ANGL)=38.583 | | E(DIHE)=8.566 E(IMPR)=4.323 E(VDW )=26.748 E(ELEC)=31.475 | | E(HARM)=0.000 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=7.458 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2094.164 E(kin)=8750.723 temperature=500.718 | | Etotal =-10844.887 grad(E)=34.658 E(BOND)=2660.706 E(ANGL)=2396.414 | | E(DIHE)=1939.199 E(IMPR)=204.490 E(VDW )=560.064 E(ELEC)=-18699.956 | | E(HARM)=0.000 E(CDIH)=22.279 E(NCS )=0.000 E(NOE )=71.916 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=620.179 E(kin)=59.164 temperature=3.385 | | Etotal =608.504 grad(E)=0.622 E(BOND)=91.235 E(ANGL)=56.082 | | E(DIHE)=93.188 E(IMPR)=14.468 E(VDW )=122.760 E(ELEC)=379.579 | | E(HARM)=0.000 E(CDIH)=5.729 E(NCS )=0.000 E(NOE )=11.087 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 693105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2538.713 E(kin)=8682.456 temperature=496.812 | | Etotal =-11221.169 grad(E)=34.573 E(BOND)=2586.008 E(ANGL)=2396.585 | | E(DIHE)=1909.204 E(IMPR)=215.796 E(VDW )=332.343 E(ELEC)=-18749.803 | | E(HARM)=0.000 E(CDIH)=14.422 E(NCS )=0.000 E(NOE )=74.276 | | 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)=-2589.954 E(kin)=8722.339 temperature=499.094 | | Etotal =-11312.293 grad(E)=34.289 E(BOND)=2600.595 E(ANGL)=2386.631 | | E(DIHE)=1901.893 E(IMPR)=209.259 E(VDW )=376.275 E(ELEC)=-18870.697 | | E(HARM)=0.000 E(CDIH)=19.137 E(NCS )=0.000 E(NOE )=64.615 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.126 E(kin)=36.964 temperature=2.115 | | Etotal =41.621 grad(E)=0.103 E(BOND)=26.075 E(ANGL)=44.255 | | E(DIHE)=8.275 E(IMPR)=9.455 E(VDW )=33.178 E(ELEC)=54.754 | | E(HARM)=0.000 E(CDIH)=4.834 E(NCS )=0.000 E(NOE )=5.197 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2113.233 E(kin)=8749.631 temperature=500.655 | | Etotal =-10862.864 grad(E)=34.644 E(BOND)=2658.394 E(ANGL)=2396.038 | | E(DIHE)=1937.764 E(IMPR)=204.673 E(VDW )=552.995 E(ELEC)=-18706.523 | | E(HARM)=0.000 E(CDIH)=22.159 E(NCS )=0.000 E(NOE )=71.635 | | 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 1300 steps ----------------------- | E(kin)+E(total)=615.596 E(kin)=58.720 temperature=3.360 | | Etotal =603.474 grad(E)=0.614 E(BOND)=90.352 E(ANGL)=55.706 | | E(DIHE)=91.674 E(IMPR)=14.338 E(VDW )=125.626 E(ELEC)=373.807 | | E(HARM)=0.000 E(CDIH)=5.729 E(NCS )=0.000 E(NOE )=11.009 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 693327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2475.490 E(kin)=8775.776 temperature=502.151 | | Etotal =-11251.265 grad(E)=34.721 E(BOND)=2628.598 E(ANGL)=2322.428 | | E(DIHE)=1883.117 E(IMPR)=207.513 E(VDW )=386.094 E(ELEC)=-18763.436 | | E(HARM)=0.000 E(CDIH)=13.907 E(NCS )=0.000 E(NOE )=70.514 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2465.258 E(kin)=8733.505 temperature=499.733 | | Etotal =-11198.763 grad(E)=34.453 E(BOND)=2610.632 E(ANGL)=2379.239 | | E(DIHE)=1893.256 E(IMPR)=217.160 E(VDW )=330.763 E(ELEC)=-18725.148 | | E(HARM)=0.000 E(CDIH)=22.337 E(NCS )=0.000 E(NOE )=72.998 | | 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)=28.385 E(kin)=40.004 temperature=2.289 | | Etotal =43.597 grad(E)=0.279 E(BOND)=39.197 E(ANGL)=38.555 | | E(DIHE)=3.990 E(IMPR)=7.720 E(VDW )=51.795 E(ELEC)=46.861 | | E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=8.658 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2126.271 E(kin)=8749.034 temperature=500.621 | | Etotal =-10875.305 grad(E)=34.637 E(BOND)=2656.625 E(ANGL)=2395.416 | | E(DIHE)=1936.116 E(IMPR)=205.136 E(VDW )=544.764 E(ELEC)=-18707.212 | | E(HARM)=0.000 E(CDIH)=22.165 E(NCS )=0.000 E(NOE )=71.685 | | E(COUP)=0.000 E(CARB)=0.000 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)=607.761 E(kin)=58.214 temperature=3.331 | | Etotal =595.640 grad(E)=0.606 E(BOND)=89.439 E(ANGL)=55.257 | | E(DIHE)=90.355 E(IMPR)=14.343 E(VDW )=130.607 E(ELEC)=366.947 | | E(HARM)=0.000 E(CDIH)=5.755 E(NCS )=0.000 E(NOE )=10.934 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 693903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2510.285 E(kin)=8718.601 temperature=498.880 | | Etotal =-11228.887 grad(E)=34.796 E(BOND)=2680.012 E(ANGL)=2393.149 | | E(DIHE)=1867.785 E(IMPR)=220.983 E(VDW )=245.451 E(ELEC)=-18704.162 | | E(HARM)=0.000 E(CDIH)=23.100 E(NCS )=0.000 E(NOE )=44.795 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2532.905 E(kin)=8742.111 temperature=500.225 | | Etotal =-11275.015 grad(E)=34.350 E(BOND)=2599.823 E(ANGL)=2365.205 | | E(DIHE)=1866.960 E(IMPR)=214.061 E(VDW )=297.911 E(ELEC)=-18712.751 | | E(HARM)=0.000 E(CDIH)=19.994 E(NCS )=0.000 E(NOE )=73.782 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.547 E(kin)=47.028 temperature=2.691 | | Etotal =50.192 grad(E)=0.299 E(BOND)=37.490 E(ANGL)=40.381 | | E(DIHE)=6.471 E(IMPR)=7.134 E(VDW )=43.649 E(ELEC)=67.270 | | E(HARM)=0.000 E(CDIH)=4.606 E(NCS )=0.000 E(NOE )=9.804 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2140.794 E(kin)=8748.787 temperature=500.607 | | Etotal =-10889.580 grad(E)=34.626 E(BOND)=2654.597 E(ANGL)=2394.337 | | E(DIHE)=1933.646 E(IMPR)=205.454 E(VDW )=535.948 E(ELEC)=-18707.410 | | E(HARM)=0.000 E(CDIH)=22.088 E(NCS )=0.000 E(NOE )=71.760 | | E(COUP)=0.000 E(CARB)=0.000 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)=601.580 E(kin)=57.866 temperature=3.311 | | Etotal =589.668 grad(E)=0.600 E(BOND)=88.741 E(ANGL)=55.081 | | E(DIHE)=89.659 E(IMPR)=14.245 E(VDW )=136.439 E(ELEC)=360.561 | | E(HARM)=0.000 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=10.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2542.360 E(kin)=8758.447 temperature=501.160 | | Etotal =-11300.807 grad(E)=34.215 E(BOND)=2611.966 E(ANGL)=2414.945 | | E(DIHE)=1850.300 E(IMPR)=204.389 E(VDW )=282.252 E(ELEC)=-18752.890 | | E(HARM)=0.000 E(CDIH)=16.244 E(NCS )=0.000 E(NOE )=71.988 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2519.850 E(kin)=8740.550 temperature=500.136 | | Etotal =-11260.400 grad(E)=34.376 E(BOND)=2608.886 E(ANGL)=2400.464 | | E(DIHE)=1850.133 E(IMPR)=216.029 E(VDW )=300.816 E(ELEC)=-18721.308 | | E(HARM)=0.000 E(CDIH)=20.823 E(NCS )=0.000 E(NOE )=63.756 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.180 E(kin)=41.367 temperature=2.367 | | Etotal =47.132 grad(E)=0.301 E(BOND)=36.834 E(ANGL)=37.994 | | E(DIHE)=10.418 E(IMPR)=6.119 E(VDW )=35.074 E(ELEC)=28.736 | | E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=10.715 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2153.865 E(kin)=8748.503 temperature=500.591 | | Etotal =-10902.367 grad(E)=34.618 E(BOND)=2653.020 E(ANGL)=2394.548 | | E(DIHE)=1930.766 E(IMPR)=205.819 E(VDW )=527.840 E(ELEC)=-18707.889 | | E(HARM)=0.000 E(CDIH)=22.044 E(NCS )=0.000 E(NOE )=71.484 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=595.162 E(kin)=57.396 temperature=3.284 | | Etotal =583.415 grad(E)=0.594 E(BOND)=87.862 E(ANGL)=54.593 | | E(DIHE)=89.428 E(IMPR)=14.176 E(VDW )=140.914 E(ELEC)=354.339 | | E(HARM)=0.000 E(CDIH)=5.741 E(NCS )=0.000 E(NOE )=10.994 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 693961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2488.716 E(kin)=8771.563 temperature=501.910 | | Etotal =-11260.280 grad(E)=33.958 E(BOND)=2587.803 E(ANGL)=2363.591 | | E(DIHE)=1855.007 E(IMPR)=206.417 E(VDW )=421.065 E(ELEC)=-18767.900 | | E(HARM)=0.000 E(CDIH)=18.300 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2519.684 E(kin)=8731.084 temperature=499.594 | | Etotal =-11250.768 grad(E)=34.410 E(BOND)=2614.937 E(ANGL)=2400.770 | | E(DIHE)=1851.490 E(IMPR)=212.094 E(VDW )=359.478 E(ELEC)=-18782.381 | | E(HARM)=0.000 E(CDIH)=21.804 E(NCS )=0.000 E(NOE )=71.040 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.149 E(kin)=31.927 temperature=1.827 | | Etotal =39.816 grad(E)=0.247 E(BOND)=36.333 E(ANGL)=35.816 | | E(DIHE)=4.987 E(IMPR)=7.161 E(VDW )=46.852 E(ELEC)=36.674 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=10.068 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2166.059 E(kin)=8747.922 temperature=500.558 | | Etotal =-10913.981 grad(E)=34.611 E(BOND)=2651.751 E(ANGL)=2394.756 | | E(DIHE)=1928.124 E(IMPR)=206.028 E(VDW )=522.228 E(ELEC)=-18710.373 | | E(HARM)=0.000 E(CDIH)=22.036 E(NCS )=0.000 E(NOE )=71.469 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=588.844 E(kin)=56.818 temperature=3.251 | | Etotal =577.054 grad(E)=0.587 E(BOND)=86.909 E(ANGL)=54.083 | | E(DIHE)=89.074 E(IMPR)=14.044 E(VDW )=142.062 E(ELEC)=348.704 | | E(HARM)=0.000 E(CDIH)=5.708 E(NCS )=0.000 E(NOE )=10.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2489.913 E(kin)=8721.706 temperature=499.058 | | Etotal =-11211.619 grad(E)=34.412 E(BOND)=2647.275 E(ANGL)=2423.496 | | E(DIHE)=1836.640 E(IMPR)=205.958 E(VDW )=289.403 E(ELEC)=-18712.587 | | E(HARM)=0.000 E(CDIH)=29.011 E(NCS )=0.000 E(NOE )=69.187 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2476.395 E(kin)=8738.206 temperature=500.002 | | Etotal =-11214.601 grad(E)=34.447 E(BOND)=2605.593 E(ANGL)=2395.055 | | E(DIHE)=1861.374 E(IMPR)=203.894 E(VDW )=404.585 E(ELEC)=-18768.251 | | E(HARM)=0.000 E(CDIH)=22.255 E(NCS )=0.000 E(NOE )=60.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.740 E(kin)=40.430 temperature=2.313 | | Etotal =46.620 grad(E)=0.171 E(BOND)=35.288 E(ANGL)=31.854 | | E(DIHE)=10.949 E(IMPR)=7.366 E(VDW )=58.972 E(ELEC)=52.746 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=5.999 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2176.070 E(kin)=8747.608 temperature=500.540 | | Etotal =-10923.678 grad(E)=34.606 E(BOND)=2650.262 E(ANGL)=2394.765 | | E(DIHE)=1925.971 E(IMPR)=205.959 E(VDW )=518.433 E(ELEC)=-18712.240 | | E(HARM)=0.000 E(CDIH)=22.043 E(NCS )=0.000 E(NOE )=71.128 | | 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 1550 steps ----------------------- | E(kin)+E(total)=581.881 E(kin)=56.390 temperature=3.227 | | Etotal =570.212 grad(E)=0.579 E(BOND)=86.117 E(ANGL)=53.511 | | E(DIHE)=88.438 E(IMPR)=13.884 E(VDW )=141.685 E(ELEC)=343.317 | | E(HARM)=0.000 E(CDIH)=5.673 E(NCS )=0.000 E(NOE )=11.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2576.709 E(kin)=8769.415 temperature=501.788 | | Etotal =-11346.124 grad(E)=34.088 E(BOND)=2588.055 E(ANGL)=2351.296 | | E(DIHE)=1826.258 E(IMPR)=209.571 E(VDW )=340.572 E(ELEC)=-18756.794 | | E(HARM)=0.000 E(CDIH)=17.186 E(NCS )=0.000 E(NOE )=77.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2554.747 E(kin)=8750.064 temperature=500.680 | | Etotal =-11304.810 grad(E)=34.425 E(BOND)=2602.184 E(ANGL)=2380.000 | | E(DIHE)=1839.073 E(IMPR)=208.794 E(VDW )=311.714 E(ELEC)=-18743.765 | | E(HARM)=0.000 E(CDIH)=23.197 E(NCS )=0.000 E(NOE )=73.992 | | 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)=40.911 E(kin)=38.463 temperature=2.201 | | Etotal =47.850 grad(E)=0.172 E(BOND)=38.584 E(ANGL)=39.389 | | E(DIHE)=12.240 E(IMPR)=3.509 E(VDW )=36.432 E(ELEC)=41.719 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=8.637 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2187.903 E(kin)=8747.685 temperature=500.544 | | Etotal =-10935.588 grad(E)=34.600 E(BOND)=2648.760 E(ANGL)=2394.304 | | E(DIHE)=1923.255 E(IMPR)=206.048 E(VDW )=511.973 E(ELEC)=-18713.225 | | E(HARM)=0.000 E(CDIH)=22.079 E(NCS )=0.000 E(NOE )=71.218 | | 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 1600 steps ----------------------- | E(kin)+E(total)=576.540 E(kin)=55.918 temperature=3.200 | | Etotal =565.199 grad(E)=0.572 E(BOND)=85.446 E(ANGL)=53.188 | | E(DIHE)=88.375 E(IMPR)=13.688 E(VDW )=144.161 E(ELEC)=338.035 | | E(HARM)=0.000 E(CDIH)=5.664 E(NCS )=0.000 E(NOE )=10.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2417.296 E(kin)=8845.167 temperature=506.122 | | Etotal =-11262.463 grad(E)=34.362 E(BOND)=2613.237 E(ANGL)=2407.388 | | E(DIHE)=1857.993 E(IMPR)=198.400 E(VDW )=386.457 E(ELEC)=-18818.959 | | E(HARM)=0.000 E(CDIH)=22.743 E(NCS )=0.000 E(NOE )=70.278 | | 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)=-2467.838 E(kin)=8720.110 temperature=498.966 | | Etotal =-11187.948 grad(E)=34.551 E(BOND)=2616.796 E(ANGL)=2386.228 | | E(DIHE)=1856.867 E(IMPR)=208.184 E(VDW )=354.872 E(ELEC)=-18708.573 | | E(HARM)=0.000 E(CDIH)=20.754 E(NCS )=0.000 E(NOE )=76.925 | | 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)=54.121 E(kin)=43.406 temperature=2.484 | | Etotal =55.850 grad(E)=0.181 E(BOND)=42.481 E(ANGL)=23.533 | | E(DIHE)=7.459 E(IMPR)=5.493 E(VDW )=32.329 E(ELEC)=43.374 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=5.803 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2196.386 E(kin)=8746.850 temperature=500.496 | | Etotal =-10943.236 grad(E)=34.598 E(BOND)=2647.791 E(ANGL)=2394.059 | | E(DIHE)=1921.243 E(IMPR)=206.113 E(VDW )=507.212 E(ELEC)=-18713.084 | | E(HARM)=0.000 E(CDIH)=22.039 E(NCS )=0.000 E(NOE )=71.391 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=569.839 E(kin)=55.781 temperature=3.192 | | Etotal =558.333 grad(E)=0.564 E(BOND)=84.643 E(ANGL)=52.554 | | E(DIHE)=87.776 E(IMPR)=13.518 E(VDW )=144.602 E(ELEC)=332.960 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=10.869 | | 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 690509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2549.321 E(kin)=8727.040 temperature=499.363 | | Etotal =-11276.361 grad(E)=34.377 E(BOND)=2619.602 E(ANGL)=2408.524 | | E(DIHE)=1852.177 E(IMPR)=219.702 E(VDW )=362.430 E(ELEC)=-18834.261 | | E(HARM)=0.000 E(CDIH)=28.414 E(NCS )=0.000 E(NOE )=67.051 | | 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)=-2474.285 E(kin)=8752.467 temperature=500.818 | | Etotal =-11226.752 grad(E)=34.496 E(BOND)=2617.281 E(ANGL)=2425.295 | | E(DIHE)=1865.382 E(IMPR)=203.427 E(VDW )=388.987 E(ELEC)=-18814.625 | | E(HARM)=0.000 E(CDIH)=23.521 E(NCS )=0.000 E(NOE )=63.979 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.472 E(kin)=53.434 temperature=3.057 | | Etotal =65.666 grad(E)=0.181 E(BOND)=36.077 E(ANGL)=25.158 | | E(DIHE)=13.832 E(IMPR)=12.885 E(VDW )=32.968 E(ELEC)=45.150 | | E(HARM)=0.000 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=6.296 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2204.560 E(kin)=8747.015 temperature=500.506 | | Etotal =-10951.574 grad(E)=34.595 E(BOND)=2646.894 E(ANGL)=2394.978 | | E(DIHE)=1919.600 E(IMPR)=206.034 E(VDW )=503.735 E(ELEC)=-18716.070 | | E(HARM)=0.000 E(CDIH)=22.083 E(NCS )=0.000 E(NOE )=71.173 | | 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 1700 steps ----------------------- | E(kin)+E(total)=563.402 E(kin)=55.721 temperature=3.188 | | Etotal =552.257 grad(E)=0.557 E(BOND)=83.777 E(ANGL)=52.223 | | E(DIHE)=87.021 E(IMPR)=13.507 E(VDW )=143.964 E(ELEC)=328.567 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=10.835 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 688925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2586.287 E(kin)=8683.337 temperature=496.862 | | Etotal =-11269.624 grad(E)=34.580 E(BOND)=2594.594 E(ANGL)=2411.129 | | E(DIHE)=1848.353 E(IMPR)=182.879 E(VDW )=278.462 E(ELEC)=-18678.428 | | E(HARM)=0.000 E(CDIH)=18.822 E(NCS )=0.000 E(NOE )=74.565 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2529.306 E(kin)=8741.728 temperature=500.203 | | Etotal =-11271.035 grad(E)=34.445 E(BOND)=2608.128 E(ANGL)=2371.592 | | E(DIHE)=1856.972 E(IMPR)=191.259 E(VDW )=284.364 E(ELEC)=-18675.453 | | E(HARM)=0.000 E(CDIH)=21.853 E(NCS )=0.000 E(NOE )=70.249 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.399 E(kin)=44.170 temperature=2.527 | | Etotal =58.375 grad(E)=0.174 E(BOND)=32.633 E(ANGL)=30.769 | | E(DIHE)=7.219 E(IMPR)=12.526 E(VDW )=36.435 E(ELEC)=53.879 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=8.475 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2213.838 E(kin)=8746.864 temperature=500.497 | | Etotal =-10960.702 grad(E)=34.591 E(BOND)=2645.786 E(ANGL)=2394.310 | | E(DIHE)=1917.811 E(IMPR)=205.612 E(VDW )=497.468 E(ELEC)=-18714.910 | | E(HARM)=0.000 E(CDIH)=22.076 E(NCS )=0.000 E(NOE )=71.146 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=557.964 E(kin)=55.432 temperature=3.172 | | Etotal =546.996 grad(E)=0.550 E(BOND)=83.007 E(ANGL)=51.880 | | E(DIHE)=86.410 E(IMPR)=13.703 E(VDW )=146.653 E(ELEC)=324.038 | | E(HARM)=0.000 E(CDIH)=5.602 E(NCS )=0.000 E(NOE )=10.776 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 686925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2638.192 E(kin)=8603.563 temperature=492.297 | | Etotal =-11241.755 grad(E)=34.853 E(BOND)=2599.504 E(ANGL)=2447.338 | | E(DIHE)=1860.143 E(IMPR)=198.146 E(VDW )=272.810 E(ELEC)=-18713.244 | | E(HARM)=0.000 E(CDIH)=25.670 E(NCS )=0.000 E(NOE )=67.878 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2588.635 E(kin)=8744.498 temperature=500.362 | | Etotal =-11333.133 grad(E)=34.345 E(BOND)=2598.381 E(ANGL)=2394.535 | | E(DIHE)=1858.114 E(IMPR)=190.647 E(VDW )=319.101 E(ELEC)=-18782.796 | | E(HARM)=0.000 E(CDIH)=21.597 E(NCS )=0.000 E(NOE )=67.287 | | 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)=43.475 E(kin)=58.649 temperature=3.356 | | Etotal =71.151 grad(E)=0.308 E(BOND)=44.110 E(ANGL)=32.634 | | E(DIHE)=9.695 E(IMPR)=4.536 E(VDW )=28.705 E(ELEC)=79.961 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=8.133 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2224.249 E(kin)=8746.798 temperature=500.493 | | Etotal =-10971.047 grad(E)=34.584 E(BOND)=2644.469 E(ANGL)=2394.316 | | E(DIHE)=1916.153 E(IMPR)=205.196 E(VDW )=492.513 E(ELEC)=-18716.796 | | E(HARM)=0.000 E(CDIH)=22.063 E(NCS )=0.000 E(NOE )=71.039 | | 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 1800 steps ----------------------- | E(kin)+E(total)=553.644 E(kin)=55.525 temperature=3.177 | | Etotal =542.936 grad(E)=0.546 E(BOND)=82.544 E(ANGL)=51.442 | | E(DIHE)=85.780 E(IMPR)=13.754 E(VDW )=147.620 E(ELEC)=319.978 | | E(HARM)=0.000 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=10.730 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 685489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2579.634 E(kin)=8697.175 temperature=497.654 | | Etotal =-11276.809 grad(E)=34.474 E(BOND)=2549.023 E(ANGL)=2444.359 | | E(DIHE)=1865.788 E(IMPR)=218.269 E(VDW )=330.808 E(ELEC)=-18757.171 | | E(HARM)=0.000 E(CDIH)=17.299 E(NCS )=0.000 E(NOE )=54.816 | | 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)=-2601.753 E(kin)=8731.332 temperature=499.608 | | Etotal =-11333.085 grad(E)=34.306 E(BOND)=2587.783 E(ANGL)=2406.136 | | E(DIHE)=1846.667 E(IMPR)=201.047 E(VDW )=300.673 E(ELEC)=-18765.121 | | E(HARM)=0.000 E(CDIH)=23.949 E(NCS )=0.000 E(NOE )=65.781 | | 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)=12.748 E(kin)=49.351 temperature=2.824 | | Etotal =50.575 grad(E)=0.320 E(BOND)=40.116 E(ANGL)=31.213 | | E(DIHE)=12.813 E(IMPR)=11.743 E(VDW )=34.158 E(ELEC)=48.122 | | E(HARM)=0.000 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=6.716 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2234.452 E(kin)=8746.380 temperature=500.469 | | Etotal =-10980.832 grad(E)=34.577 E(BOND)=2642.937 E(ANGL)=2394.635 | | E(DIHE)=1914.275 E(IMPR)=205.084 E(VDW )=487.328 E(ELEC)=-18718.102 | | E(HARM)=0.000 E(CDIH)=22.114 E(NCS )=0.000 E(NOE )=70.897 | | E(COUP)=0.000 E(CARB)=0.000 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)=549.536 E(kin)=55.424 temperature=3.171 | | Etotal =538.821 grad(E)=0.543 E(BOND)=82.203 E(ANGL)=51.037 | | E(DIHE)=85.386 E(IMPR)=13.720 E(VDW )=149.004 E(ELEC)=315.821 | | E(HARM)=0.000 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=10.676 | | 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 685140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2543.444 E(kin)=8716.927 temperature=498.784 | | Etotal =-11260.371 grad(E)=34.779 E(BOND)=2612.965 E(ANGL)=2421.316 | | E(DIHE)=1880.654 E(IMPR)=201.961 E(VDW )=403.913 E(ELEC)=-18889.138 | | E(HARM)=0.000 E(CDIH)=29.772 E(NCS )=0.000 E(NOE )=78.185 | | 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)=-2532.295 E(kin)=8736.709 temperature=499.916 | | Etotal =-11269.004 grad(E)=34.360 E(BOND)=2585.479 E(ANGL)=2378.630 | | E(DIHE)=1867.913 E(IMPR)=196.030 E(VDW )=368.183 E(ELEC)=-18761.065 | | E(HARM)=0.000 E(CDIH)=18.426 E(NCS )=0.000 E(NOE )=77.399 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.876 E(kin)=46.921 temperature=2.685 | | Etotal =47.756 grad(E)=0.271 E(BOND)=38.991 E(ANGL)=31.217 | | E(DIHE)=14.063 E(IMPR)=6.610 E(VDW )=26.243 E(ELEC)=59.480 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=8.539 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2242.290 E(kin)=8746.126 temperature=500.455 | | Etotal =-10988.415 grad(E)=34.571 E(BOND)=2641.425 E(ANGL)=2394.214 | | E(DIHE)=1913.055 E(IMPR)=204.845 E(VDW )=484.193 E(ELEC)=-18719.232 | | E(HARM)=0.000 E(CDIH)=22.017 E(NCS )=0.000 E(NOE )=71.068 | | 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 1900 steps ----------------------- | E(kin)+E(total)=544.355 E(kin)=55.239 temperature=3.161 | | Etotal =533.738 grad(E)=0.539 E(BOND)=81.879 E(ANGL)=50.680 | | E(DIHE)=84.612 E(IMPR)=13.658 E(VDW )=148.323 E(ELEC)=311.863 | | E(HARM)=0.000 E(CDIH)=5.633 E(NCS )=0.000 E(NOE )=10.676 | | 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 685232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2410.304 E(kin)=8727.025 temperature=499.362 | | Etotal =-11137.329 grad(E)=34.735 E(BOND)=2593.558 E(ANGL)=2522.467 | | E(DIHE)=1852.937 E(IMPR)=198.838 E(VDW )=331.815 E(ELEC)=-18716.564 | | E(HARM)=0.000 E(CDIH)=19.954 E(NCS )=0.000 E(NOE )=59.666 | | 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)=-2465.909 E(kin)=8721.431 temperature=499.042 | | Etotal =-11187.340 grad(E)=34.363 E(BOND)=2592.486 E(ANGL)=2444.292 | | E(DIHE)=1857.469 E(IMPR)=205.717 E(VDW )=368.168 E(ELEC)=-18749.383 | | E(HARM)=0.000 E(CDIH)=21.310 E(NCS )=0.000 E(NOE )=72.601 | | 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)=53.839 E(kin)=51.014 temperature=2.919 | | Etotal =68.323 grad(E)=0.299 E(BOND)=47.533 E(ANGL)=36.192 | | E(DIHE)=9.281 E(IMPR)=3.059 E(VDW )=34.340 E(ELEC)=59.001 | | E(HARM)=0.000 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=11.450 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2248.024 E(kin)=8745.492 temperature=500.419 | | Etotal =-10993.516 grad(E)=34.566 E(BOND)=2640.170 E(ANGL)=2395.498 | | E(DIHE)=1911.629 E(IMPR)=204.868 E(VDW )=481.218 E(ELEC)=-18720.005 | | E(HARM)=0.000 E(CDIH)=21.999 E(NCS )=0.000 E(NOE )=71.107 | | E(COUP)=0.000 E(CARB)=0.000 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)=538.561 E(kin)=55.272 temperature=3.163 | | Etotal =527.901 grad(E)=0.535 E(BOND)=81.547 E(ANGL)=50.979 | | E(DIHE)=83.994 E(IMPR)=13.491 E(VDW )=147.655 E(ELEC)=308.020 | | E(HARM)=0.000 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=10.699 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 685791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2452.055 E(kin)=8747.760 temperature=500.548 | | Etotal =-11199.815 grad(E)=34.410 E(BOND)=2577.120 E(ANGL)=2411.277 | | E(DIHE)=1854.501 E(IMPR)=199.467 E(VDW )=365.836 E(ELEC)=-18699.244 | | E(HARM)=0.000 E(CDIH)=15.638 E(NCS )=0.000 E(NOE )=75.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2489.157 E(kin)=8743.919 temperature=500.329 | | Etotal =-11233.076 grad(E)=34.328 E(BOND)=2600.735 E(ANGL)=2427.269 | | E(DIHE)=1858.057 E(IMPR)=198.718 E(VDW )=343.544 E(ELEC)=-18755.919 | | E(HARM)=0.000 E(CDIH)=25.228 E(NCS )=0.000 E(NOE )=69.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.347 E(kin)=48.528 temperature=2.777 | | Etotal =53.985 grad(E)=0.232 E(BOND)=34.380 E(ANGL)=32.600 | | E(DIHE)=7.524 E(IMPR)=7.045 E(VDW )=24.765 E(ELEC)=25.358 | | E(HARM)=0.000 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=4.864 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2254.052 E(kin)=8745.453 temperature=500.416 | | Etotal =-10999.505 grad(E)=34.560 E(BOND)=2639.184 E(ANGL)=2396.293 | | E(DIHE)=1910.290 E(IMPR)=204.714 E(VDW )=477.776 E(ELEC)=-18720.903 | | E(HARM)=0.000 E(CDIH)=22.079 E(NCS )=0.000 E(NOE )=71.062 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=533.152 E(kin)=55.114 temperature=3.154 | | Etotal =522.670 grad(E)=0.531 E(BOND)=80.939 E(ANGL)=50.843 | | E(DIHE)=83.366 E(IMPR)=13.403 E(VDW )=147.426 E(ELEC)=304.224 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=10.596 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5863 SELRPN: 0 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 velocity [A/ps] : 0.06969 -0.04482 -0.00569 ang. mom. [amu A/ps] :-159101.16876-353910.73075-354402.01483 kin. ener. [Kcal/mol] : 2.41643 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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 14951 exclusions, 5050 interactions(1-4) and 9901 GB exclusions NBONDS: found 685979 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)=-1191.919 E(kin)=8673.425 temperature=496.295 | | Etotal =-9865.344 grad(E)=33.935 E(BOND)=2527.762 E(ANGL)=2478.985 | | E(DIHE)=3090.835 E(IMPR)=279.254 E(VDW )=365.836 E(ELEC)=-18699.244 | | E(HARM)=0.000 E(CDIH)=15.638 E(NCS )=0.000 E(NOE )=75.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1109.086 E(kin)=8765.720 temperature=501.576 | | Etotal =-9874.806 grad(E)=35.531 E(BOND)=2681.138 E(ANGL)=2468.176 | | E(DIHE)=2951.763 E(IMPR)=243.167 E(VDW )=284.044 E(ELEC)=-18591.245 | | E(HARM)=0.000 E(CDIH)=17.820 E(NCS )=0.000 E(NOE )=70.331 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1095.993 E(kin)=8734.480 temperature=499.789 | | Etotal =-9830.474 grad(E)=35.358 E(BOND)=2696.106 E(ANGL)=2475.122 | | E(DIHE)=2988.026 E(IMPR)=250.567 E(VDW )=323.455 E(ELEC)=-18659.030 | | E(HARM)=0.000 E(CDIH)=22.516 E(NCS )=0.000 E(NOE )=72.764 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.448 E(kin)=86.183 temperature=4.931 | | Etotal =87.156 grad(E)=0.571 E(BOND)=47.946 E(ANGL)=52.828 | | E(DIHE)=31.755 E(IMPR)=9.152 E(VDW )=28.868 E(ELEC)=61.416 | | E(HARM)=0.000 E(CDIH)=5.736 E(NCS )=0.000 E(NOE )=8.125 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 685938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1186.751 E(kin)=8805.709 temperature=503.864 | | Etotal =-9992.459 grad(E)=35.226 E(BOND)=2615.225 E(ANGL)=2445.900 | | E(DIHE)=2952.523 E(IMPR)=235.483 E(VDW )=255.233 E(ELEC)=-18566.210 | | E(HARM)=0.000 E(CDIH)=17.232 E(NCS )=0.000 E(NOE )=52.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1109.090 E(kin)=8748.056 temperature=500.565 | | Etotal =-9857.146 grad(E)=35.344 E(BOND)=2698.534 E(ANGL)=2429.106 | | E(DIHE)=2941.640 E(IMPR)=241.042 E(VDW )=330.642 E(ELEC)=-18583.850 | | E(HARM)=0.000 E(CDIH)=18.120 E(NCS )=0.000 E(NOE )=67.620 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.456 E(kin)=71.183 temperature=4.073 | | Etotal =88.393 grad(E)=0.266 E(BOND)=41.440 E(ANGL)=58.501 | | E(DIHE)=9.034 E(IMPR)=8.812 E(VDW )=37.757 E(ELEC)=26.679 | | E(HARM)=0.000 E(CDIH)=5.944 E(NCS )=0.000 E(NOE )=6.685 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1102.541 E(kin)=8741.268 temperature=500.177 | | Etotal =-9843.810 grad(E)=35.351 E(BOND)=2697.320 E(ANGL)=2452.114 | | E(DIHE)=2964.833 E(IMPR)=245.805 E(VDW )=327.048 E(ELEC)=-18621.440 | | E(HARM)=0.000 E(CDIH)=20.318 E(NCS )=0.000 E(NOE )=70.192 | | E(COUP)=0.000 E(CARB)=0.000 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)=42.078 E(kin)=79.331 temperature=4.539 | | Etotal =88.784 grad(E)=0.446 E(BOND)=44.828 E(ANGL)=60.299 | | E(DIHE)=32.907 E(IMPR)=10.168 E(VDW )=33.799 E(ELEC)=60.456 | | E(HARM)=0.000 E(CDIH)=6.241 E(NCS )=0.000 E(NOE )=7.872 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 686632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1248.851 E(kin)=8720.816 temperature=499.007 | | Etotal =-9969.667 grad(E)=35.466 E(BOND)=2678.346 E(ANGL)=2471.939 | | E(DIHE)=2924.179 E(IMPR)=266.130 E(VDW )=480.032 E(ELEC)=-18874.524 | | E(HARM)=0.000 E(CDIH)=16.409 E(NCS )=0.000 E(NOE )=67.823 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1176.829 E(kin)=8745.202 temperature=500.402 | | Etotal =-9922.031 grad(E)=35.317 E(BOND)=2696.269 E(ANGL)=2432.689 | | E(DIHE)=2931.880 E(IMPR)=244.889 E(VDW )=396.589 E(ELEC)=-18722.617 | | E(HARM)=0.000 E(CDIH)=19.626 E(NCS )=0.000 E(NOE )=78.645 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.781 E(kin)=44.425 temperature=2.542 | | Etotal =57.728 grad(E)=0.195 E(BOND)=39.459 E(ANGL)=40.932 | | E(DIHE)=15.775 E(IMPR)=10.943 E(VDW )=68.706 E(ELEC)=114.799 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=13.245 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1127.304 E(kin)=8742.580 temperature=500.252 | | Etotal =-9869.884 grad(E)=35.340 E(BOND)=2696.969 E(ANGL)=2445.639 | | E(DIHE)=2953.849 E(IMPR)=245.499 E(VDW )=350.229 E(ELEC)=-18655.166 | | E(HARM)=0.000 E(CDIH)=20.087 E(NCS )=0.000 E(NOE )=73.010 | | E(COUP)=0.000 E(CARB)=0.000 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)=52.377 E(kin)=69.691 temperature=3.988 | | Etotal =87.896 grad(E)=0.381 E(BOND)=43.116 E(ANGL)=55.374 | | E(DIHE)=32.345 E(IMPR)=10.442 E(VDW )=58.393 E(ELEC)=95.417 | | E(HARM)=0.000 E(CDIH)=5.928 E(NCS )=0.000 E(NOE )=10.755 | | 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 686271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1376.121 E(kin)=8721.419 temperature=499.041 | | Etotal =-10097.540 grad(E)=35.202 E(BOND)=2690.538 E(ANGL)=2408.657 | | E(DIHE)=2905.298 E(IMPR)=208.927 E(VDW )=465.124 E(ELEC)=-18856.630 | | E(HARM)=0.000 E(CDIH)=18.987 E(NCS )=0.000 E(NOE )=61.558 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1325.064 E(kin)=8752.390 temperature=500.813 | | Etotal =-10077.454 grad(E)=35.187 E(BOND)=2687.783 E(ANGL)=2431.206 | | E(DIHE)=2899.737 E(IMPR)=239.234 E(VDW )=442.717 E(ELEC)=-18879.436 | | E(HARM)=0.000 E(CDIH)=21.832 E(NCS )=0.000 E(NOE )=79.474 | | 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)=35.005 E(kin)=33.718 temperature=1.929 | | Etotal =42.682 grad(E)=0.180 E(BOND)=33.453 E(ANGL)=31.558 | | E(DIHE)=12.117 E(IMPR)=20.673 E(VDW )=25.488 E(ELEC)=40.057 | | E(HARM)=0.000 E(CDIH)=5.859 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1176.744 E(kin)=8745.032 temperature=500.392 | | Etotal =-9921.776 grad(E)=35.301 E(BOND)=2694.673 E(ANGL)=2442.031 | | E(DIHE)=2940.321 E(IMPR)=243.933 E(VDW )=373.351 E(ELEC)=-18711.233 | | E(HARM)=0.000 E(CDIH)=20.524 E(NCS )=0.000 E(NOE )=74.626 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.472 E(kin)=62.809 temperature=3.594 | | Etotal =119.701 grad(E)=0.349 E(BOND)=41.107 E(ANGL)=50.870 | | E(DIHE)=37.018 E(IMPR)=13.999 E(VDW )=65.754 E(ELEC)=129.074 | | E(HARM)=0.000 E(CDIH)=5.959 E(NCS )=0.000 E(NOE )=11.683 | | E(COUP)=0.000 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] : 16.81502 -25.54604 29.56301 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 velocity [A/ps] : 0.01214 0.08366 0.00555 ang. mom. [amu A/ps] : 175670.25327 -45743.54224-312639.02189 kin. ener. [Kcal/mol] : 2.51441 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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)=-1584.838 E(kin)=8414.836 temperature=481.498 | | Etotal =-9999.674 grad(E)=34.710 E(BOND)=2639.597 E(ANGL)=2473.892 | | E(DIHE)=2905.298 E(IMPR)=292.498 E(VDW )=465.124 E(ELEC)=-18856.630 | | E(HARM)=0.000 E(CDIH)=18.987 E(NCS )=0.000 E(NOE )=61.558 | | 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 685644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2019.889 E(kin)=8264.409 temperature=472.891 | | Etotal =-10284.298 grad(E)=34.808 E(BOND)=2709.391 E(ANGL)=2292.744 | | E(DIHE)=2915.684 E(IMPR)=271.540 E(VDW )=420.384 E(ELEC)=-18976.923 | | E(HARM)=0.000 E(CDIH)=16.229 E(NCS )=0.000 E(NOE )=66.653 | | 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)=-1805.455 E(kin)=8352.107 temperature=477.909 | | Etotal =-10157.562 grad(E)=34.954 E(BOND)=2676.780 E(ANGL)=2356.157 | | E(DIHE)=2905.201 E(IMPR)=274.817 E(VDW )=364.793 E(ELEC)=-18831.934 | | E(HARM)=0.000 E(CDIH)=19.303 E(NCS )=0.000 E(NOE )=77.323 | | 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)=128.515 E(kin)=58.006 temperature=3.319 | | Etotal =134.823 grad(E)=0.327 E(BOND)=45.128 E(ANGL)=52.793 | | E(DIHE)=11.260 E(IMPR)=8.302 E(VDW )=54.975 E(ELEC)=49.928 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=8.905 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 686999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2070.560 E(kin)=8383.829 temperature=479.724 | | Etotal =-10454.389 grad(E)=34.886 E(BOND)=2681.429 E(ANGL)=2296.892 | | E(DIHE)=2895.007 E(IMPR)=265.928 E(VDW )=423.626 E(ELEC)=-19088.770 | | E(HARM)=0.000 E(CDIH)=18.379 E(NCS )=0.000 E(NOE )=53.120 | | 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)=-2049.412 E(kin)=8311.992 temperature=475.614 | | Etotal =-10361.403 grad(E)=34.738 E(BOND)=2644.621 E(ANGL)=2322.904 | | E(DIHE)=2910.871 E(IMPR)=270.719 E(VDW )=363.018 E(ELEC)=-18960.863 | | E(HARM)=0.000 E(CDIH)=18.324 E(NCS )=0.000 E(NOE )=69.002 | | 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)=31.513 E(kin)=61.004 temperature=3.491 | | Etotal =65.077 grad(E)=0.304 E(BOND)=38.010 E(ANGL)=36.433 | | E(DIHE)=8.437 E(IMPR)=8.106 E(VDW )=43.671 E(ELEC)=79.734 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=9.193 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1927.433 E(kin)=8332.049 temperature=476.761 | | Etotal =-10259.482 grad(E)=34.846 E(BOND)=2660.700 E(ANGL)=2339.530 | | E(DIHE)=2908.036 E(IMPR)=272.768 E(VDW )=363.905 E(ELEC)=-18896.398 | | E(HARM)=0.000 E(CDIH)=18.813 E(NCS )=0.000 E(NOE )=73.163 | | E(COUP)=0.000 E(CARB)=0.000 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)=153.731 E(kin)=62.812 temperature=3.594 | | Etotal =146.949 grad(E)=0.334 E(BOND)=44.712 E(ANGL)=48.308 | | E(DIHE)=10.345 E(IMPR)=8.456 E(VDW )=49.654 E(ELEC)=92.633 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=9.961 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 688352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2218.442 E(kin)=8232.874 temperature=471.087 | | Etotal =-10451.316 grad(E)=35.002 E(BOND)=2681.394 E(ANGL)=2309.379 | | E(DIHE)=2885.142 E(IMPR)=257.965 E(VDW )=389.207 E(ELEC)=-19061.734 | | E(HARM)=0.000 E(CDIH)=15.525 E(NCS )=0.000 E(NOE )=71.806 | | 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)=-2204.494 E(kin)=8316.181 temperature=475.853 | | Etotal =-10520.675 grad(E)=34.563 E(BOND)=2634.079 E(ANGL)=2283.842 | | E(DIHE)=2908.628 E(IMPR)=268.109 E(VDW )=381.052 E(ELEC)=-19077.698 | | E(HARM)=0.000 E(CDIH)=16.401 E(NCS )=0.000 E(NOE )=64.912 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.969 E(kin)=59.688 temperature=3.415 | | Etotal =55.485 grad(E)=0.341 E(BOND)=51.823 E(ANGL)=38.198 | | E(DIHE)=12.797 E(IMPR)=7.215 E(VDW )=14.331 E(ELEC)=33.756 | | E(HARM)=0.000 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=8.939 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2019.787 E(kin)=8326.760 temperature=476.459 | | Etotal =-10346.547 grad(E)=34.751 E(BOND)=2651.827 E(ANGL)=2320.968 | | E(DIHE)=2908.233 E(IMPR)=271.215 E(VDW )=369.621 E(ELEC)=-18956.832 | | E(HARM)=0.000 E(CDIH)=18.009 E(NCS )=0.000 E(NOE )=70.413 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.332 E(kin)=62.239 temperature=3.561 | | Etotal =174.879 grad(E)=0.362 E(BOND)=48.842 E(ANGL)=52.262 | | E(DIHE)=11.226 E(IMPR)=8.357 E(VDW )=42.160 E(ELEC)=115.779 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=10.388 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 689977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2160.560 E(kin)=8333.845 temperature=476.864 | | Etotal =-10494.405 grad(E)=34.422 E(BOND)=2566.757 E(ANGL)=2377.205 | | E(DIHE)=2891.139 E(IMPR)=272.079 E(VDW )=391.938 E(ELEC)=-19075.377 | | E(HARM)=0.000 E(CDIH)=17.060 E(NCS )=0.000 E(NOE )=64.794 | | 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)=-2233.811 E(kin)=8295.144 temperature=474.650 | | Etotal =-10528.955 grad(E)=34.549 E(BOND)=2628.403 E(ANGL)=2302.503 | | E(DIHE)=2901.400 E(IMPR)=260.932 E(VDW )=413.043 E(ELEC)=-19120.590 | | E(HARM)=0.000 E(CDIH)=17.403 E(NCS )=0.000 E(NOE )=67.952 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.848 E(kin)=44.802 temperature=2.564 | | Etotal =61.250 grad(E)=0.201 E(BOND)=36.525 E(ANGL)=43.857 | | E(DIHE)=14.117 E(IMPR)=7.398 E(VDW )=22.039 E(ELEC)=30.109 | | E(HARM)=0.000 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=4.900 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2073.293 E(kin)=8318.856 temperature=476.006 | | Etotal =-10392.149 grad(E)=34.701 E(BOND)=2645.971 E(ANGL)=2316.352 | | E(DIHE)=2906.525 E(IMPR)=268.644 E(VDW )=380.476 E(ELEC)=-18997.771 | | E(HARM)=0.000 E(CDIH)=17.858 E(NCS )=0.000 E(NOE )=69.797 | | E(COUP)=0.000 E(CARB)=0.000 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)=184.119 E(kin)=59.954 temperature=3.431 | | Etotal =173.532 grad(E)=0.340 E(BOND)=47.175 E(ANGL)=50.924 | | E(DIHE)=12.373 E(IMPR)=9.268 E(VDW )=42.521 E(ELEC)=123.727 | | E(HARM)=0.000 E(CDIH)=4.119 E(NCS )=0.000 E(NOE )=9.384 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 velocity [A/ps] : -0.02857 -0.00741 -0.00153 ang. mom. [amu A/ps] :-303916.59867 108598.48601 222063.99728 kin. ener. [Kcal/mol] : 0.30592 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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)=-2492.687 E(kin)=7870.243 temperature=450.337 | | Etotal =-10362.929 grad(E)=34.067 E(BOND)=2523.978 E(ANGL)=2442.628 | | E(DIHE)=2891.139 E(IMPR)=380.911 E(VDW )=391.938 E(ELEC)=-19075.377 | | E(HARM)=0.000 E(CDIH)=17.060 E(NCS )=0.000 E(NOE )=64.794 | | 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 690459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2973.189 E(kin)=7849.272 temperature=449.137 | | Etotal =-10822.461 grad(E)=33.581 E(BOND)=2519.856 E(ANGL)=2192.194 | | E(DIHE)=2869.626 E(IMPR)=299.065 E(VDW )=326.845 E(ELEC)=-19132.213 | | E(HARM)=0.000 E(CDIH)=22.861 E(NCS )=0.000 E(NOE )=79.306 | | 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)=-2755.248 E(kin)=7923.115 temperature=453.362 | | Etotal =-10678.363 grad(E)=33.730 E(BOND)=2534.350 E(ANGL)=2243.547 | | E(DIHE)=2899.899 E(IMPR)=309.982 E(VDW )=362.577 E(ELEC)=-19117.613 | | E(HARM)=0.000 E(CDIH)=20.156 E(NCS )=0.000 E(NOE )=68.740 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=169.399 E(kin)=52.881 temperature=3.026 | | Etotal =165.413 grad(E)=0.317 E(BOND)=42.395 E(ANGL)=78.982 | | E(DIHE)=15.450 E(IMPR)=20.687 E(VDW )=43.919 E(ELEC)=41.744 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=3.423 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2976.991 E(kin)=7878.517 temperature=450.810 | | Etotal =-10855.508 grad(E)=33.366 E(BOND)=2556.201 E(ANGL)=2131.724 | | E(DIHE)=2887.677 E(IMPR)=299.439 E(VDW )=327.002 E(ELEC)=-19153.108 | | E(HARM)=0.000 E(CDIH)=25.406 E(NCS )=0.000 E(NOE )=70.151 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3004.924 E(kin)=7865.384 temperature=450.059 | | Etotal =-10870.308 grad(E)=33.465 E(BOND)=2503.610 E(ANGL)=2180.205 | | E(DIHE)=2876.578 E(IMPR)=297.824 E(VDW )=258.414 E(ELEC)=-19076.674 | | E(HARM)=0.000 E(CDIH)=17.442 E(NCS )=0.000 E(NOE )=72.294 | | 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)=25.313 E(kin)=47.552 temperature=2.721 | | Etotal =52.120 grad(E)=0.281 E(BOND)=42.663 E(ANGL)=46.663 | | E(DIHE)=7.362 E(IMPR)=6.030 E(VDW )=50.698 E(ELEC)=52.566 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=4.283 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2880.086 E(kin)=7894.250 temperature=451.710 | | Etotal =-10774.335 grad(E)=33.598 E(BOND)=2518.980 E(ANGL)=2211.876 | | E(DIHE)=2888.238 E(IMPR)=303.903 E(VDW )=310.496 E(ELEC)=-19097.144 | | E(HARM)=0.000 E(CDIH)=18.799 E(NCS )=0.000 E(NOE )=70.517 | | E(COUP)=0.000 E(CARB)=0.000 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)=173.933 E(kin)=57.983 temperature=3.318 | | Etotal =155.723 grad(E)=0.327 E(BOND)=45.221 E(ANGL)=72.186 | | E(DIHE)=16.805 E(IMPR)=16.404 E(VDW )=70.442 E(ELEC)=51.690 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=4.265 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3140.072 E(kin)=7893.277 temperature=451.655 | | Etotal =-11033.349 grad(E)=33.032 E(BOND)=2501.848 E(ANGL)=2104.274 | | E(DIHE)=2887.519 E(IMPR)=287.486 E(VDW )=470.073 E(ELEC)=-19367.471 | | E(HARM)=0.000 E(CDIH)=16.627 E(NCS )=0.000 E(NOE )=66.295 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3054.346 E(kin)=7883.207 temperature=451.079 | | Etotal =-10937.553 grad(E)=33.477 E(BOND)=2504.147 E(ANGL)=2175.089 | | E(DIHE)=2881.082 E(IMPR)=297.159 E(VDW )=392.478 E(ELEC)=-19276.668 | | E(HARM)=0.000 E(CDIH)=17.256 E(NCS )=0.000 E(NOE )=71.905 | | 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)=53.460 E(kin)=43.413 temperature=2.484 | | Etotal =67.323 grad(E)=0.267 E(BOND)=33.589 E(ANGL)=38.581 | | E(DIHE)=6.734 E(IMPR)=9.901 E(VDW )=31.282 E(ELEC)=52.338 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=4.623 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2938.173 E(kin)=7890.569 temperature=451.500 | | Etotal =-10828.741 grad(E)=33.558 E(BOND)=2514.036 E(ANGL)=2199.613 | | E(DIHE)=2885.853 E(IMPR)=301.655 E(VDW )=337.823 E(ELEC)=-19156.985 | | E(HARM)=0.000 E(CDIH)=18.285 E(NCS )=0.000 E(NOE )=70.980 | | 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)=166.941 E(kin)=53.821 temperature=3.080 | | Etotal =153.614 grad(E)=0.314 E(BOND)=42.288 E(ANGL)=65.351 | | E(DIHE)=14.655 E(IMPR)=14.906 E(VDW )=71.609 E(ELEC)=99.279 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=4.436 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 691733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3147.346 E(kin)=7944.264 temperature=454.572 | | Etotal =-11091.610 grad(E)=33.044 E(BOND)=2471.237 E(ANGL)=2207.951 | | E(DIHE)=2888.491 E(IMPR)=298.126 E(VDW )=422.241 E(ELEC)=-19461.658 | | E(HARM)=0.000 E(CDIH)=15.151 E(NCS )=0.000 E(NOE )=66.850 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3130.893 E(kin)=7867.884 temperature=450.202 | | Etotal =-10998.777 grad(E)=33.433 E(BOND)=2501.977 E(ANGL)=2173.023 | | E(DIHE)=2874.876 E(IMPR)=295.125 E(VDW )=457.067 E(ELEC)=-19387.834 | | E(HARM)=0.000 E(CDIH)=14.976 E(NCS )=0.000 E(NOE )=72.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.663 E(kin)=36.698 temperature=2.100 | | Etotal =39.068 grad(E)=0.235 E(BOND)=35.890 E(ANGL)=41.334 | | E(DIHE)=9.905 E(IMPR)=6.875 E(VDW )=17.950 E(ELEC)=36.270 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=6.742 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2986.353 E(kin)=7884.897 temperature=451.175 | | Etotal =-10871.250 grad(E)=33.526 E(BOND)=2511.021 E(ANGL)=2192.966 | | E(DIHE)=2883.108 E(IMPR)=300.022 E(VDW )=367.634 E(ELEC)=-19214.697 | | E(HARM)=0.000 E(CDIH)=17.458 E(NCS )=0.000 E(NOE )=71.238 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.033 E(kin)=51.046 temperature=2.921 | | Etotal =153.299 grad(E)=0.301 E(BOND)=41.115 E(ANGL)=61.342 | | E(DIHE)=14.429 E(IMPR)=13.655 E(VDW )=81.194 E(ELEC)=133.091 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=5.130 | | 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] : 16.81502 -25.54604 29.56301 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 velocity [A/ps] : -0.04045 0.06512 0.03935 ang. mom. [amu A/ps] : 9565.80161 384329.40080 201090.03879 kin. ener. [Kcal/mol] : 2.60156 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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)=-3472.806 E(kin)=7473.162 temperature=427.616 | | Etotal =-10945.968 grad(E)=32.810 E(BOND)=2433.884 E(ANGL)=2271.695 | | E(DIHE)=2888.491 E(IMPR)=417.377 E(VDW )=422.241 E(ELEC)=-19461.658 | | E(HARM)=0.000 E(CDIH)=15.151 E(NCS )=0.000 E(NOE )=66.850 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 692745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3867.354 E(kin)=7391.874 temperature=422.964 | | Etotal =-11259.228 grad(E)=32.792 E(BOND)=2498.887 E(ANGL)=2025.565 | | E(DIHE)=2889.318 E(IMPR)=336.678 E(VDW )=435.736 E(ELEC)=-19542.955 | | E(HARM)=0.000 E(CDIH)=20.372 E(NCS )=0.000 E(NOE )=77.172 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3730.794 E(kin)=7475.103 temperature=427.727 | | Etotal =-11205.897 grad(E)=32.542 E(BOND)=2433.523 E(ANGL)=2095.457 | | E(DIHE)=2881.636 E(IMPR)=358.294 E(VDW )=403.376 E(ELEC)=-19470.814 | | E(HARM)=0.000 E(CDIH)=18.537 E(NCS )=0.000 E(NOE )=74.095 | | 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)=125.758 E(kin)=45.945 temperature=2.629 | | Etotal =107.257 grad(E)=0.282 E(BOND)=39.740 E(ANGL)=50.276 | | E(DIHE)=8.054 E(IMPR)=23.581 E(VDW )=19.991 E(ELEC)=42.336 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=5.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4009.690 E(kin)=7488.133 temperature=428.472 | | Etotal =-11497.823 grad(E)=32.318 E(BOND)=2371.989 E(ANGL)=2049.936 | | E(DIHE)=2877.240 E(IMPR)=310.860 E(VDW )=360.944 E(ELEC)=-19546.261 | | E(HARM)=0.000 E(CDIH)=13.552 E(NCS )=0.000 E(NOE )=63.918 | | 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)=-3979.660 E(kin)=7446.957 temperature=426.116 | | Etotal =-11426.617 grad(E)=32.284 E(BOND)=2401.326 E(ANGL)=2035.183 | | E(DIHE)=2877.067 E(IMPR)=325.639 E(VDW )=387.260 E(ELEC)=-19543.072 | | E(HARM)=0.000 E(CDIH)=13.429 E(NCS )=0.000 E(NOE )=76.553 | | 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)=68.482 E(kin)=46.800 temperature=2.678 | | Etotal =71.941 grad(E)=0.230 E(BOND)=38.748 E(ANGL)=31.430 | | E(DIHE)=9.345 E(IMPR)=9.919 E(VDW )=35.949 E(ELEC)=29.180 | | E(HARM)=0.000 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=6.647 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3855.227 E(kin)=7461.030 temperature=426.921 | | Etotal =-11316.257 grad(E)=32.413 E(BOND)=2417.424 E(ANGL)=2065.320 | | E(DIHE)=2879.351 E(IMPR)=341.966 E(VDW )=395.318 E(ELEC)=-19506.943 | | E(HARM)=0.000 E(CDIH)=15.983 E(NCS )=0.000 E(NOE )=75.324 | | 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 100 steps ----------------------- | E(kin)+E(total)=160.424 E(kin)=48.463 temperature=2.773 | | Etotal =143.245 grad(E)=0.288 E(BOND)=42.421 E(ANGL)=51.633 | | E(DIHE)=9.018 E(IMPR)=24.368 E(VDW )=30.181 E(ELEC)=51.256 | | E(HARM)=0.000 E(CDIH)=5.062 E(NCS )=0.000 E(NOE )=6.151 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 692960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4173.083 E(kin)=7449.618 temperature=426.268 | | Etotal =-11622.700 grad(E)=32.150 E(BOND)=2367.454 E(ANGL)=2049.120 | | E(DIHE)=2868.976 E(IMPR)=314.828 E(VDW )=406.345 E(ELEC)=-19730.104 | | E(HARM)=0.000 E(CDIH)=25.022 E(NCS )=0.000 E(NOE )=75.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4148.994 E(kin)=7446.632 temperature=426.098 | | Etotal =-11595.626 grad(E)=32.084 E(BOND)=2388.068 E(ANGL)=2027.943 | | E(DIHE)=2875.508 E(IMPR)=309.368 E(VDW )=370.265 E(ELEC)=-19644.709 | | E(HARM)=0.000 E(CDIH)=16.335 E(NCS )=0.000 E(NOE )=61.595 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.746 E(kin)=41.278 temperature=2.362 | | Etotal =33.878 grad(E)=0.150 E(BOND)=33.475 E(ANGL)=25.894 | | E(DIHE)=5.757 E(IMPR)=10.813 E(VDW )=40.070 E(ELEC)=69.439 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=7.732 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3953.149 E(kin)=7456.231 temperature=426.647 | | Etotal =-11409.380 grad(E)=32.303 E(BOND)=2407.639 E(ANGL)=2052.861 | | E(DIHE)=2878.070 E(IMPR)=331.100 E(VDW )=386.967 E(ELEC)=-19552.865 | | E(HARM)=0.000 E(CDIH)=16.100 E(NCS )=0.000 E(NOE )=70.748 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=192.063 E(kin)=46.688 temperature=2.671 | | Etotal =177.217 grad(E)=0.294 E(BOND)=42.008 E(ANGL)=48.076 | | E(DIHE)=8.279 E(IMPR)=25.903 E(VDW )=35.804 E(ELEC)=87.043 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=9.329 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 694473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4217.823 E(kin)=7449.941 temperature=426.287 | | Etotal =-11667.763 grad(E)=31.908 E(BOND)=2364.861 E(ANGL)=2041.960 | | E(DIHE)=2868.022 E(IMPR)=319.862 E(VDW )=481.643 E(ELEC)=-19822.572 | | E(HARM)=0.000 E(CDIH)=14.075 E(NCS )=0.000 E(NOE )=64.385 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4173.291 E(kin)=7432.586 temperature=425.294 | | Etotal =-11605.877 grad(E)=32.061 E(BOND)=2395.922 E(ANGL)=2013.134 | | E(DIHE)=2885.009 E(IMPR)=307.658 E(VDW )=457.654 E(ELEC)=-19753.496 | | E(HARM)=0.000 E(CDIH)=17.161 E(NCS )=0.000 E(NOE )=71.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.939 E(kin)=41.457 temperature=2.372 | | Etotal =47.243 grad(E)=0.212 E(BOND)=28.663 E(ANGL)=31.597 | | E(DIHE)=10.013 E(IMPR)=6.678 E(VDW )=22.983 E(ELEC)=35.498 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=12.194 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4008.184 E(kin)=7450.320 temperature=426.309 | | Etotal =-11458.504 grad(E)=32.243 E(BOND)=2404.710 E(ANGL)=2042.929 | | E(DIHE)=2879.805 E(IMPR)=325.240 E(VDW )=404.639 E(ELEC)=-19603.023 | | E(HARM)=0.000 E(CDIH)=16.365 E(NCS )=0.000 E(NOE )=70.831 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=192.024 E(kin)=46.576 temperature=2.665 | | Etotal =177.065 grad(E)=0.295 E(BOND)=39.429 E(ANGL)=47.739 | | E(DIHE)=9.247 E(IMPR)=24.848 E(VDW )=45.060 E(ELEC)=116.382 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=10.123 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 velocity [A/ps] : 0.02211 -0.04741 0.00107 ang. mom. [amu A/ps] :-129421.58068 -63858.64942 60430.18464 kin. ener. [Kcal/mol] : 0.95893 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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)=-4490.468 E(kin)=7031.492 temperature=402.343 | | Etotal =-11521.960 grad(E)=31.680 E(BOND)=2323.855 E(ANGL)=2100.824 | | E(DIHE)=2868.022 E(IMPR)=447.807 E(VDW )=481.643 E(ELEC)=-19822.572 | | E(HARM)=0.000 E(CDIH)=14.075 E(NCS )=0.000 E(NOE )=64.385 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 696513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4971.145 E(kin)=7067.273 temperature=404.391 | | Etotal =-12038.418 grad(E)=31.075 E(BOND)=2256.388 E(ANGL)=1965.421 | | E(DIHE)=2881.675 E(IMPR)=336.841 E(VDW )=445.971 E(ELEC)=-20012.328 | | E(HARM)=0.000 E(CDIH)=17.272 E(NCS )=0.000 E(NOE )=70.342 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4779.723 E(kin)=7050.854 temperature=403.451 | | Etotal =-11830.577 grad(E)=31.404 E(BOND)=2321.300 E(ANGL)=1964.462 | | E(DIHE)=2879.840 E(IMPR)=360.338 E(VDW )=493.092 E(ELEC)=-19937.602 | | E(HARM)=0.000 E(CDIH)=15.218 E(NCS )=0.000 E(NOE )=72.776 | | 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)=135.508 E(kin)=42.717 temperature=2.444 | | Etotal =119.077 grad(E)=0.218 E(BOND)=35.338 E(ANGL)=40.175 | | E(DIHE)=9.264 E(IMPR)=28.171 E(VDW )=36.088 E(ELEC)=41.882 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=7.333 | | 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 696616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4986.660 E(kin)=6989.677 temperature=399.951 | | Etotal =-11976.337 grad(E)=31.391 E(BOND)=2316.015 E(ANGL)=1873.053 | | E(DIHE)=2881.371 E(IMPR)=325.425 E(VDW )=497.953 E(ELEC)=-19950.144 | | E(HARM)=0.000 E(CDIH)=10.783 E(NCS )=0.000 E(NOE )=69.205 | | 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)=-5014.986 E(kin)=6991.829 temperature=400.074 | | Etotal =-12006.815 grad(E)=31.148 E(BOND)=2289.831 E(ANGL)=1908.900 | | E(DIHE)=2888.726 E(IMPR)=324.261 E(VDW )=423.145 E(ELEC)=-19927.750 | | E(HARM)=0.000 E(CDIH)=16.755 E(NCS )=0.000 E(NOE )=69.316 | | 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)=31.335 E(kin)=43.004 temperature=2.461 | | Etotal =49.502 grad(E)=0.200 E(BOND)=25.588 E(ANGL)=39.300 | | E(DIHE)=7.329 E(IMPR)=11.024 E(VDW )=32.677 E(ELEC)=65.452 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=4.448 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4897.354 E(kin)=7021.342 temperature=401.762 | | Etotal =-11918.696 grad(E)=31.276 E(BOND)=2305.566 E(ANGL)=1936.681 | | E(DIHE)=2884.283 E(IMPR)=342.299 E(VDW )=458.119 E(ELEC)=-19932.676 | | E(HARM)=0.000 E(CDIH)=15.986 E(NCS )=0.000 E(NOE )=71.046 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.327 E(kin)=52.038 temperature=2.978 | | Etotal =126.807 grad(E)=0.246 E(BOND)=34.631 E(ANGL)=48.487 | | E(DIHE)=9.460 E(IMPR)=27.981 E(VDW )=49.074 E(ELEC)=55.166 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=6.306 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 697084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5183.455 E(kin)=7013.056 temperature=401.288 | | Etotal =-12196.511 grad(E)=30.814 E(BOND)=2253.138 E(ANGL)=1855.511 | | E(DIHE)=2885.328 E(IMPR)=349.102 E(VDW )=579.347 E(ELEC)=-20205.057 | | E(HARM)=0.000 E(CDIH)=17.842 E(NCS )=0.000 E(NOE )=68.278 | | 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)=-5085.545 E(kin)=7013.649 temperature=401.322 | | Etotal =-12099.193 grad(E)=31.084 E(BOND)=2291.325 E(ANGL)=1898.793 | | E(DIHE)=2873.268 E(IMPR)=331.430 E(VDW )=515.752 E(ELEC)=-20098.955 | | E(HARM)=0.000 E(CDIH)=14.573 E(NCS )=0.000 E(NOE )=74.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.936 E(kin)=36.064 temperature=2.064 | | Etotal =68.401 grad(E)=0.279 E(BOND)=37.226 E(ANGL)=27.759 | | E(DIHE)=10.726 E(IMPR)=13.081 E(VDW )=26.428 E(ELEC)=57.104 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=4.837 | | E(COUP)=0.000 E(CARB)=0.000 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)=-4960.084 E(kin)=7018.777 temperature=401.616 | | Etotal =-11978.862 grad(E)=31.212 E(BOND)=2300.819 E(ANGL)=1924.052 | | E(DIHE)=2880.611 E(IMPR)=338.676 E(VDW )=477.330 E(ELEC)=-19988.102 | | E(HARM)=0.000 E(CDIH)=15.515 E(NCS )=0.000 E(NOE )=72.238 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.919 E(kin)=47.455 temperature=2.715 | | Etotal =139.712 grad(E)=0.273 E(BOND)=36.146 E(ANGL)=46.295 | | E(DIHE)=11.179 E(IMPR)=24.602 E(VDW )=50.759 E(ELEC)=96.229 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=6.095 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 697789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5275.894 E(kin)=7029.475 temperature=402.228 | | Etotal =-12305.369 grad(E)=30.739 E(BOND)=2290.181 E(ANGL)=1844.908 | | E(DIHE)=2855.657 E(IMPR)=298.433 E(VDW )=593.887 E(ELEC)=-20279.747 | | E(HARM)=0.000 E(CDIH)=19.537 E(NCS )=0.000 E(NOE )=71.775 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5244.932 E(kin)=7002.496 temperature=400.684 | | Etotal =-12247.427 grad(E)=30.897 E(BOND)=2271.297 E(ANGL)=1885.616 | | E(DIHE)=2870.238 E(IMPR)=326.179 E(VDW )=565.044 E(ELEC)=-20252.367 | | E(HARM)=0.000 E(CDIH)=18.010 E(NCS )=0.000 E(NOE )=68.555 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.344 E(kin)=34.224 temperature=1.958 | | Etotal =42.290 grad(E)=0.165 E(BOND)=28.906 E(ANGL)=29.751 | | E(DIHE)=13.913 E(IMPR)=15.863 E(VDW )=40.457 E(ELEC)=39.447 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=5.387 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5031.296 E(kin)=7014.707 temperature=401.383 | | Etotal =-12046.003 grad(E)=31.133 E(BOND)=2293.438 E(ANGL)=1914.443 | | E(DIHE)=2878.018 E(IMPR)=335.552 E(VDW )=499.258 E(ELEC)=-20054.169 | | E(HARM)=0.000 E(CDIH)=16.139 E(NCS )=0.000 E(NOE )=71.317 | | E(COUP)=0.000 E(CARB)=0.000 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)=184.280 E(kin)=45.073 temperature=2.579 | | Etotal =169.146 grad(E)=0.285 E(BOND)=36.772 E(ANGL)=45.888 | | E(DIHE)=12.740 E(IMPR)=23.370 E(VDW )=61.515 E(ELEC)=142.927 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=6.137 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 velocity [A/ps] : -0.03055 -0.03473 0.02920 ang. mom. [amu A/ps] :-162972.92233-112396.00497-214700.52956 kin. ener. [Kcal/mol] : 1.04821 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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)=-5569.792 E(kin)=6597.020 temperature=377.483 | | Etotal =-12166.812 grad(E)=30.633 E(BOND)=2255.323 E(ANGL)=1898.949 | | E(DIHE)=2855.657 E(IMPR)=417.807 E(VDW )=593.887 E(ELEC)=-20279.747 | | E(HARM)=0.000 E(CDIH)=19.537 E(NCS )=0.000 E(NOE )=71.775 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 698688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6094.938 E(kin)=6577.541 temperature=376.368 | | Etotal =-12672.479 grad(E)=29.982 E(BOND)=2240.150 E(ANGL)=1718.837 | | E(DIHE)=2883.753 E(IMPR)=335.936 E(VDW )=478.485 E(ELEC)=-20420.264 | | E(HARM)=0.000 E(CDIH)=21.964 E(NCS )=0.000 E(NOE )=68.660 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5891.547 E(kin)=6618.128 temperature=378.690 | | Etotal =-12509.675 grad(E)=30.281 E(BOND)=2246.737 E(ANGL)=1806.891 | | E(DIHE)=2867.892 E(IMPR)=352.608 E(VDW )=565.397 E(ELEC)=-20434.939 | | E(HARM)=0.000 E(CDIH)=18.317 E(NCS )=0.000 E(NOE )=67.422 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.377 E(kin)=48.789 temperature=2.792 | | Etotal =139.495 grad(E)=0.279 E(BOND)=33.175 E(ANGL)=38.441 | | E(DIHE)=9.182 E(IMPR)=19.402 E(VDW )=41.542 E(ELEC)=55.719 | | E(HARM)=0.000 E(CDIH)=6.230 E(NCS )=0.000 E(NOE )=4.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5994.569 E(kin)=6525.684 temperature=373.401 | | Etotal =-12520.253 grad(E)=30.264 E(BOND)=2281.892 E(ANGL)=1706.743 | | E(DIHE)=2886.148 E(IMPR)=323.363 E(VDW )=550.758 E(ELEC)=-20343.076 | | E(HARM)=0.000 E(CDIH)=11.465 E(NCS )=0.000 E(NOE )=62.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6060.079 E(kin)=6540.167 temperature=374.230 | | Etotal =-12600.246 grad(E)=30.106 E(BOND)=2221.836 E(ANGL)=1764.115 | | E(DIHE)=2883.676 E(IMPR)=318.122 E(VDW )=508.620 E(ELEC)=-20380.358 | | E(HARM)=0.000 E(CDIH)=15.174 E(NCS )=0.000 E(NOE )=68.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.647 E(kin)=27.105 temperature=1.551 | | Etotal =41.399 grad(E)=0.126 E(BOND)=27.628 E(ANGL)=25.433 | | E(DIHE)=5.961 E(IMPR)=11.495 E(VDW )=33.502 E(ELEC)=24.319 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=7.026 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5975.813 E(kin)=6579.147 temperature=376.460 | | Etotal =-12554.960 grad(E)=30.194 E(BOND)=2234.287 E(ANGL)=1785.503 | | E(DIHE)=2875.784 E(IMPR)=335.365 E(VDW )=537.009 E(ELEC)=-20407.649 | | E(HARM)=0.000 E(CDIH)=16.746 E(NCS )=0.000 E(NOE )=67.996 | | 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)=142.630 E(kin)=55.471 temperature=3.174 | | Etotal =112.415 grad(E)=0.234 E(BOND)=32.969 E(ANGL)=38.984 | | E(DIHE)=11.055 E(IMPR)=23.486 E(VDW )=47.223 E(ELEC)=50.919 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=6.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6183.853 E(kin)=6555.622 temperature=375.114 | | Etotal =-12739.475 grad(E)=29.881 E(BOND)=2222.668 E(ANGL)=1718.661 | | E(DIHE)=2894.822 E(IMPR)=296.048 E(VDW )=593.777 E(ELEC)=-20558.914 | | E(HARM)=0.000 E(CDIH)=24.513 E(NCS )=0.000 E(NOE )=68.950 | | 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)=-6071.767 E(kin)=6577.085 temperature=376.342 | | Etotal =-12648.852 grad(E)=30.075 E(BOND)=2219.636 E(ANGL)=1763.375 | | E(DIHE)=2885.789 E(IMPR)=315.299 E(VDW )=554.582 E(ELEC)=-20471.231 | | E(HARM)=0.000 E(CDIH)=14.687 E(NCS )=0.000 E(NOE )=69.011 | | 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 50 steps ----------------------- | E(kin)+E(total)=73.291 E(kin)=33.891 temperature=1.939 | | Etotal =82.908 grad(E)=0.220 E(BOND)=24.894 E(ANGL)=29.374 | | E(DIHE)=10.044 E(IMPR)=11.458 E(VDW )=11.299 E(ELEC)=73.770 | | E(HARM)=0.000 E(CDIH)=3.687 E(NCS )=0.000 E(NOE )=4.746 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6007.798 E(kin)=6578.460 temperature=376.421 | | Etotal =-12586.257 grad(E)=30.154 E(BOND)=2229.403 E(ANGL)=1778.127 | | E(DIHE)=2879.119 E(IMPR)=328.676 E(VDW )=542.866 E(ELEC)=-20428.843 | | E(HARM)=0.000 E(CDIH)=16.059 E(NCS )=0.000 E(NOE )=68.334 | | E(COUP)=0.000 E(CARB)=0.000 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)=131.904 E(kin)=49.347 temperature=2.824 | | Etotal =112.583 grad(E)=0.236 E(BOND)=31.287 E(ANGL)=37.544 | | E(DIHE)=11.720 E(IMPR)=22.382 E(VDW )=39.973 E(ELEC)=66.640 | | E(HARM)=0.000 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=5.660 | | 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 697949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6256.219 E(kin)=6563.800 temperature=375.582 | | Etotal =-12820.019 grad(E)=30.146 E(BOND)=2218.615 E(ANGL)=1762.509 | | E(DIHE)=2879.935 E(IMPR)=300.891 E(VDW )=611.893 E(ELEC)=-20672.044 | | E(HARM)=0.000 E(CDIH)=16.122 E(NCS )=0.000 E(NOE )=62.061 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6215.250 E(kin)=6564.067 temperature=375.597 | | Etotal =-12779.317 grad(E)=29.938 E(BOND)=2223.001 E(ANGL)=1748.361 | | E(DIHE)=2884.497 E(IMPR)=308.420 E(VDW )=620.304 E(ELEC)=-20645.928 | | E(HARM)=0.000 E(CDIH)=14.057 E(NCS )=0.000 E(NOE )=67.972 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.559 E(kin)=38.917 temperature=2.227 | | Etotal =50.135 grad(E)=0.297 E(BOND)=32.319 E(ANGL)=30.355 | | E(DIHE)=5.143 E(IMPR)=7.886 E(VDW )=17.989 E(ELEC)=38.337 | | E(HARM)=0.000 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=3.925 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6059.661 E(kin)=6574.862 temperature=376.215 | | Etotal =-12634.522 grad(E)=30.100 E(BOND)=2227.803 E(ANGL)=1770.685 | | E(DIHE)=2880.463 E(IMPR)=323.612 E(VDW )=562.226 E(ELEC)=-20483.114 | | E(HARM)=0.000 E(CDIH)=15.559 E(NCS )=0.000 E(NOE )=68.244 | | E(COUP)=0.000 E(CARB)=0.000 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)=146.071 E(kin)=47.369 temperature=2.710 | | Etotal =130.855 grad(E)=0.269 E(BOND)=31.670 E(ANGL)=38.127 | | E(DIHE)=10.726 E(IMPR)=21.638 E(VDW )=49.027 E(ELEC)=111.956 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=5.282 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 velocity [A/ps] : -0.03025 0.02777 0.06352 ang. mom. [amu A/ps] : 14491.19986 134933.65824 135138.27950 kin. ener. [Kcal/mol] : 2.00424 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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)=-6578.604 E(kin)=6111.595 temperature=349.707 | | Etotal =-12690.199 grad(E)=30.022 E(BOND)=2179.548 E(ANGL)=1811.039 | | E(DIHE)=2879.935 E(IMPR)=421.247 E(VDW )=611.893 E(ELEC)=-20672.044 | | E(HARM)=0.000 E(CDIH)=16.122 E(NCS )=0.000 E(NOE )=62.061 | | 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 699581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7037.437 E(kin)=6201.930 temperature=354.876 | | Etotal =-13239.367 grad(E)=29.241 E(BOND)=2090.502 E(ANGL)=1639.382 | | E(DIHE)=2890.713 E(IMPR)=294.695 E(VDW )=568.468 E(ELEC)=-20798.764 | | E(HARM)=0.000 E(CDIH)=11.078 E(NCS )=0.000 E(NOE )=64.558 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6854.692 E(kin)=6175.297 temperature=353.352 | | Etotal =-13029.989 grad(E)=29.614 E(BOND)=2148.559 E(ANGL)=1728.386 | | E(DIHE)=2882.303 E(IMPR)=326.104 E(VDW )=599.138 E(ELEC)=-20793.298 | | E(HARM)=0.000 E(CDIH)=13.722 E(NCS )=0.000 E(NOE )=65.097 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.940 E(kin)=46.233 temperature=2.645 | | Etotal =140.097 grad(E)=0.278 E(BOND)=38.387 E(ANGL)=43.052 | | E(DIHE)=6.849 E(IMPR)=33.294 E(VDW )=11.978 E(ELEC)=70.065 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=6.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7151.644 E(kin)=6175.800 temperature=353.380 | | Etotal =-13327.444 grad(E)=28.898 E(BOND)=2050.261 E(ANGL)=1671.314 | | E(DIHE)=2882.018 E(IMPR)=313.354 E(VDW )=632.654 E(ELEC)=-20960.608 | | E(HARM)=0.000 E(CDIH)=9.068 E(NCS )=0.000 E(NOE )=74.496 | | 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)=-7088.801 E(kin)=6129.512 temperature=350.732 | | Etotal =-13218.313 grad(E)=29.281 E(BOND)=2113.881 E(ANGL)=1681.994 | | E(DIHE)=2876.664 E(IMPR)=307.594 E(VDW )=619.100 E(ELEC)=-20902.384 | | E(HARM)=0.000 E(CDIH)=14.131 E(NCS )=0.000 E(NOE )=70.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.102 E(kin)=39.854 temperature=2.280 | | Etotal =54.527 grad(E)=0.310 E(BOND)=34.463 E(ANGL)=26.288 | | E(DIHE)=5.162 E(IMPR)=12.413 E(VDW )=30.826 E(ELEC)=63.081 | | E(HARM)=0.000 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=4.020 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6971.747 E(kin)=6152.405 temperature=352.042 | | Etotal =-13124.151 grad(E)=29.447 E(BOND)=2131.220 E(ANGL)=1705.190 | | E(DIHE)=2879.483 E(IMPR)=316.849 E(VDW )=609.119 E(ELEC)=-20847.841 | | E(HARM)=0.000 E(CDIH)=13.926 E(NCS )=0.000 E(NOE )=67.903 | | E(COUP)=0.000 E(CARB)=0.000 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)=160.973 E(kin)=48.857 temperature=2.796 | | Etotal =142.009 grad(E)=0.338 E(BOND)=40.389 E(ANGL)=42.548 | | E(DIHE)=6.688 E(IMPR)=26.776 E(VDW )=25.426 E(ELEC)=86.134 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=6.307 | | 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 702831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7253.544 E(kin)=6138.185 temperature=351.228 | | Etotal =-13391.728 grad(E)=28.877 E(BOND)=2061.155 E(ANGL)=1675.288 | | E(DIHE)=2850.618 E(IMPR)=307.570 E(VDW )=716.414 E(ELEC)=-21088.288 | | E(HARM)=0.000 E(CDIH)=14.114 E(NCS )=0.000 E(NOE )=71.401 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7173.873 E(kin)=6128.785 temperature=350.690 | | Etotal =-13302.658 grad(E)=29.116 E(BOND)=2106.159 E(ANGL)=1685.099 | | E(DIHE)=2875.804 E(IMPR)=310.331 E(VDW )=715.537 E(ELEC)=-21075.162 | | E(HARM)=0.000 E(CDIH)=13.739 E(NCS )=0.000 E(NOE )=65.835 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.005 E(kin)=45.524 temperature=2.605 | | Etotal =62.357 grad(E)=0.238 E(BOND)=36.611 E(ANGL)=27.766 | | E(DIHE)=8.767 E(IMPR)=9.339 E(VDW )=34.027 E(ELEC)=45.731 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=8.819 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7039.122 E(kin)=6144.531 temperature=351.591 | | Etotal =-13183.653 grad(E)=29.337 E(BOND)=2122.866 E(ANGL)=1698.493 | | E(DIHE)=2878.257 E(IMPR)=314.676 E(VDW )=644.592 E(ELEC)=-20923.615 | | E(HARM)=0.000 E(CDIH)=13.864 E(NCS )=0.000 E(NOE )=67.214 | | 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 150 steps ----------------------- | E(kin)+E(total)=163.815 E(kin)=49.052 temperature=2.807 | | Etotal =147.721 grad(E)=0.346 E(BOND)=40.913 E(ANGL)=39.415 | | E(DIHE)=7.645 E(IMPR)=22.726 E(VDW )=57.737 E(ELEC)=130.868 | | E(HARM)=0.000 E(CDIH)=3.361 E(NCS )=0.000 E(NOE )=7.307 | | 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 705535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7341.950 E(kin)=6127.694 temperature=350.628 | | Etotal =-13469.644 grad(E)=28.996 E(BOND)=2103.777 E(ANGL)=1623.464 | | E(DIHE)=2871.742 E(IMPR)=284.323 E(VDW )=663.098 E(ELEC)=-21112.632 | | E(HARM)=0.000 E(CDIH)=19.678 E(NCS )=0.000 E(NOE )=76.906 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7286.212 E(kin)=6127.459 temperature=350.614 | | Etotal =-13413.671 grad(E)=28.984 E(BOND)=2088.857 E(ANGL)=1678.201 | | E(DIHE)=2865.467 E(IMPR)=314.918 E(VDW )=669.900 E(ELEC)=-21116.874 | | E(HARM)=0.000 E(CDIH)=13.303 E(NCS )=0.000 E(NOE )=72.559 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.773 E(kin)=37.361 temperature=2.138 | | Etotal =50.689 grad(E)=0.226 E(BOND)=34.355 E(ANGL)=25.342 | | E(DIHE)=6.584 E(IMPR)=10.000 E(VDW )=18.491 E(ELEC)=27.169 | | E(HARM)=0.000 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=3.901 | | E(COUP)=0.000 E(CARB)=0.000 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)=-7100.894 E(kin)=6140.263 temperature=351.347 | | Etotal =-13241.158 grad(E)=29.249 E(BOND)=2114.364 E(ANGL)=1693.420 | | E(DIHE)=2875.059 E(IMPR)=314.737 E(VDW )=650.919 E(ELEC)=-20971.930 | | E(HARM)=0.000 E(CDIH)=13.724 E(NCS )=0.000 E(NOE )=68.550 | | E(COUP)=0.000 E(CARB)=0.000 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)=178.444 E(kin)=46.992 temperature=2.689 | | Etotal =164.100 grad(E)=0.355 E(BOND)=42.040 E(ANGL)=37.456 | | E(DIHE)=9.238 E(IMPR)=20.307 E(VDW )=52.017 E(ELEC)=141.536 | | E(HARM)=0.000 E(CDIH)=3.129 E(NCS )=0.000 E(NOE )=7.015 | | 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] : 16.81502 -25.54604 29.56301 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 velocity [A/ps] : 0.01854 -0.01479 0.00427 ang. mom. [amu A/ps] :-138389.58736 -31479.40078 101337.85734 kin. ener. [Kcal/mol] : 0.20351 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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)=-7679.189 E(kin)=5666.805 temperature=324.256 | | Etotal =-13345.995 grad(E)=28.994 E(BOND)=2066.300 E(ANGL)=1670.861 | | E(DIHE)=2871.742 E(IMPR)=398.052 E(VDW )=663.098 E(ELEC)=-21112.632 | | E(HARM)=0.000 E(CDIH)=19.678 E(NCS )=0.000 E(NOE )=76.906 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 708989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8149.750 E(kin)=5751.632 temperature=329.109 | | Etotal =-13901.383 grad(E)=27.813 E(BOND)=1952.220 E(ANGL)=1547.089 | | E(DIHE)=2871.282 E(IMPR)=303.208 E(VDW )=753.785 E(ELEC)=-21409.969 | | E(HARM)=0.000 E(CDIH)=7.705 E(NCS )=0.000 E(NOE )=73.297 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7975.631 E(kin)=5738.389 temperature=328.352 | | Etotal =-13714.020 grad(E)=28.240 E(BOND)=2025.716 E(ANGL)=1575.045 | | E(DIHE)=2876.227 E(IMPR)=321.235 E(VDW )=681.994 E(ELEC)=-21278.337 | | E(HARM)=0.000 E(CDIH)=11.361 E(NCS )=0.000 E(NOE )=72.737 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.764 E(kin)=49.011 temperature=2.804 | | Etotal =121.803 grad(E)=0.346 E(BOND)=53.702 E(ANGL)=32.465 | | E(DIHE)=5.526 E(IMPR)=19.225 E(VDW )=35.767 E(ELEC)=77.894 | | E(HARM)=0.000 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=5.643 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 710725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8341.563 E(kin)=5726.652 temperature=327.680 | | Etotal =-14068.216 grad(E)=27.684 E(BOND)=1958.726 E(ANGL)=1521.037 | | E(DIHE)=2869.882 E(IMPR)=274.149 E(VDW )=760.912 E(ELEC)=-21525.740 | | E(HARM)=0.000 E(CDIH)=11.337 E(NCS )=0.000 E(NOE )=61.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8275.937 E(kin)=5703.032 temperature=326.329 | | Etotal =-13978.969 grad(E)=27.926 E(BOND)=1997.600 E(ANGL)=1526.191 | | E(DIHE)=2876.148 E(IMPR)=297.344 E(VDW )=786.748 E(ELEC)=-21539.914 | | E(HARM)=0.000 E(CDIH)=11.995 E(NCS )=0.000 E(NOE )=64.919 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.023 E(kin)=43.200 temperature=2.472 | | Etotal =46.672 grad(E)=0.228 E(BOND)=45.627 E(ANGL)=25.307 | | E(DIHE)=7.888 E(IMPR)=10.640 E(VDW )=25.520 E(ELEC)=38.438 | | E(HARM)=0.000 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=4.939 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8125.784 E(kin)=5720.710 temperature=327.340 | | Etotal =-13846.495 grad(E)=28.083 E(BOND)=2011.658 E(ANGL)=1550.618 | | E(DIHE)=2876.188 E(IMPR)=309.290 E(VDW )=734.371 E(ELEC)=-21409.125 | | E(HARM)=0.000 E(CDIH)=11.678 E(NCS )=0.000 E(NOE )=68.828 | | 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 100 steps ----------------------- | E(kin)+E(total)=182.969 E(kin)=49.464 temperature=2.830 | | Etotal =161.421 grad(E)=0.332 E(BOND)=51.773 E(ANGL)=37.999 | | E(DIHE)=6.810 E(IMPR)=19.598 E(VDW )=60.898 E(ELEC)=144.493 | | E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=6.588 | | 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 713121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8433.437 E(kin)=5688.380 temperature=325.490 | | Etotal =-14121.817 grad(E)=27.874 E(BOND)=1969.442 E(ANGL)=1534.396 | | E(DIHE)=2892.815 E(IMPR)=316.900 E(VDW )=767.730 E(ELEC)=-21685.817 | | E(HARM)=0.000 E(CDIH)=13.430 E(NCS )=0.000 E(NOE )=69.287 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8396.626 E(kin)=5690.560 temperature=325.615 | | Etotal =-14087.187 grad(E)=27.780 E(BOND)=1982.243 E(ANGL)=1518.601 | | E(DIHE)=2887.173 E(IMPR)=289.616 E(VDW )=768.727 E(ELEC)=-21613.281 | | E(HARM)=0.000 E(CDIH)=12.902 E(NCS )=0.000 E(NOE )=66.832 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.473 E(kin)=33.372 temperature=1.910 | | Etotal =37.586 grad(E)=0.235 E(BOND)=45.168 E(ANGL)=23.911 | | E(DIHE)=7.354 E(IMPR)=17.574 E(VDW )=24.624 E(ELEC)=53.445 | | E(HARM)=0.000 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=6.193 | | E(COUP)=0.000 E(CARB)=0.000 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)=-8216.065 E(kin)=5710.660 temperature=326.765 | | Etotal =-13926.725 grad(E)=27.982 E(BOND)=2001.853 E(ANGL)=1539.946 | | E(DIHE)=2879.849 E(IMPR)=302.732 E(VDW )=745.823 E(ELEC)=-21477.177 | | E(HARM)=0.000 E(CDIH)=12.086 E(NCS )=0.000 E(NOE )=68.163 | | E(COUP)=0.000 E(CARB)=0.000 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)=196.947 E(kin)=46.951 temperature=2.687 | | Etotal =175.260 grad(E)=0.335 E(BOND)=51.568 E(ANGL)=37.162 | | E(DIHE)=8.704 E(IMPR)=21.096 E(VDW )=54.192 E(ELEC)=155.348 | | E(HARM)=0.000 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=6.527 | | 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 717479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8499.416 E(kin)=5646.426 temperature=323.090 | | Etotal =-14145.842 grad(E)=27.775 E(BOND)=2020.545 E(ANGL)=1477.769 | | E(DIHE)=2869.138 E(IMPR)=316.625 E(VDW )=887.009 E(ELEC)=-21809.044 | | E(HARM)=0.000 E(CDIH)=17.193 E(NCS )=0.000 E(NOE )=74.922 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8469.317 E(kin)=5687.101 temperature=325.417 | | Etotal =-14156.418 grad(E)=27.700 E(BOND)=1986.552 E(ANGL)=1519.712 | | E(DIHE)=2875.712 E(IMPR)=296.764 E(VDW )=860.199 E(ELEC)=-21773.996 | | E(HARM)=0.000 E(CDIH)=13.408 E(NCS )=0.000 E(NOE )=65.231 | | 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)=18.694 E(kin)=30.152 temperature=1.725 | | Etotal =33.115 grad(E)=0.177 E(BOND)=46.486 E(ANGL)=22.951 | | E(DIHE)=10.446 E(IMPR)=12.400 E(VDW )=62.297 E(ELEC)=63.449 | | E(HARM)=0.000 E(CDIH)=4.740 E(NCS )=0.000 E(NOE )=7.825 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8279.378 E(kin)=5704.770 temperature=326.428 | | Etotal =-13984.148 grad(E)=27.912 E(BOND)=1998.028 E(ANGL)=1534.887 | | E(DIHE)=2878.815 E(IMPR)=301.240 E(VDW )=774.417 E(ELEC)=-21551.382 | | E(HARM)=0.000 E(CDIH)=12.416 E(NCS )=0.000 E(NOE )=67.430 | | 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 200 steps ----------------------- | E(kin)+E(total)=202.988 E(kin)=44.549 temperature=2.549 | | Etotal =182.218 grad(E)=0.327 E(BOND)=50.780 E(ANGL)=35.273 | | E(DIHE)=9.344 E(IMPR)=19.465 E(VDW )=75.005 E(ELEC)=188.747 | | E(HARM)=0.000 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=6.991 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 velocity [A/ps] : 0.00491 -0.02158 -0.00997 ang. mom. [amu A/ps] :-111062.15609 185280.54397 61276.14649 kin. ener. [Kcal/mol] : 0.20646 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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)=-8831.912 E(kin)=5180.616 temperature=296.436 | | Etotal =-14012.528 grad(E)=27.936 E(BOND)=1988.929 E(ANGL)=1519.039 | | E(DIHE)=2869.138 E(IMPR)=440.286 E(VDW )=887.009 E(ELEC)=-21809.044 | | E(HARM)=0.000 E(CDIH)=17.193 E(NCS )=0.000 E(NOE )=74.922 | | 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 721160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9301.541 E(kin)=5337.972 temperature=305.440 | | Etotal =-14639.513 grad(E)=26.747 E(BOND)=1921.258 E(ANGL)=1388.565 | | E(DIHE)=2895.573 E(IMPR)=294.320 E(VDW )=829.440 E(ELEC)=-22045.758 | | E(HARM)=0.000 E(CDIH)=11.664 E(NCS )=0.000 E(NOE )=65.425 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9052.411 E(kin)=5303.641 temperature=303.475 | | Etotal =-14356.052 grad(E)=27.273 E(BOND)=1936.019 E(ANGL)=1472.262 | | E(DIHE)=2896.028 E(IMPR)=306.451 E(VDW )=852.434 E(ELEC)=-21897.184 | | E(HARM)=0.000 E(CDIH)=15.199 E(NCS )=0.000 E(NOE )=62.738 | | 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 50 steps ----------------------- | E(kin)+E(total)=139.820 E(kin)=31.596 temperature=1.808 | | Etotal =148.498 grad(E)=0.258 E(BOND)=29.158 E(ANGL)=32.481 | | E(DIHE)=8.588 E(IMPR)=30.316 E(VDW )=20.925 E(ELEC)=87.489 | | E(HARM)=0.000 E(CDIH)=3.745 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 | ------------------------------------------------------------------------------- NBONDS: found 721056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9406.792 E(kin)=5346.768 temperature=305.943 | | Etotal =-14753.560 grad(E)=26.438 E(BOND)=1885.923 E(ANGL)=1363.277 | | E(DIHE)=2873.923 E(IMPR)=287.619 E(VDW )=822.457 E(ELEC)=-22070.929 | | E(HARM)=0.000 E(CDIH)=12.255 E(NCS )=0.000 E(NOE )=71.915 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9381.519 E(kin)=5255.044 temperature=300.695 | | Etotal =-14636.563 grad(E)=26.888 E(BOND)=1904.109 E(ANGL)=1436.104 | | E(DIHE)=2887.766 E(IMPR)=290.311 E(VDW )=847.795 E(ELEC)=-22085.478 | | E(HARM)=0.000 E(CDIH)=15.872 E(NCS )=0.000 E(NOE )=66.957 | | 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)=23.352 E(kin)=38.322 temperature=2.193 | | Etotal =38.661 grad(E)=0.237 E(BOND)=25.837 E(ANGL)=26.661 | | E(DIHE)=7.009 E(IMPR)=13.664 E(VDW )=21.947 E(ELEC)=40.751 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=6.096 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9216.965 E(kin)=5279.343 temperature=302.085 | | Etotal =-14496.308 grad(E)=27.080 E(BOND)=1920.064 E(ANGL)=1454.183 | | E(DIHE)=2891.897 E(IMPR)=298.381 E(VDW )=850.115 E(ELEC)=-21991.331 | | E(HARM)=0.000 E(CDIH)=15.536 E(NCS )=0.000 E(NOE )=64.848 | | 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 100 steps ----------------------- | E(kin)+E(total)=192.680 E(kin)=42.706 temperature=2.444 | | Etotal =177.327 grad(E)=0.314 E(BOND)=31.834 E(ANGL)=34.781 | | E(DIHE)=8.860 E(IMPR)=24.860 E(VDW )=21.567 E(ELEC)=116.281 | | E(HARM)=0.000 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=6.717 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 722435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9542.488 E(kin)=5205.887 temperature=297.882 | | Etotal =-14748.375 grad(E)=26.622 E(BOND)=1918.562 E(ANGL)=1399.356 | | E(DIHE)=2858.428 E(IMPR)=297.953 E(VDW )=884.805 E(ELEC)=-22193.269 | | E(HARM)=0.000 E(CDIH)=13.651 E(NCS )=0.000 E(NOE )=72.140 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9476.657 E(kin)=5256.790 temperature=300.795 | | Etotal =-14733.447 grad(E)=26.777 E(BOND)=1901.501 E(ANGL)=1431.597 | | E(DIHE)=2866.302 E(IMPR)=288.098 E(VDW )=851.073 E(ELEC)=-22148.994 | | E(HARM)=0.000 E(CDIH)=11.624 E(NCS )=0.000 E(NOE )=65.351 | | 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 50 steps ----------------------- | E(kin)+E(total)=37.698 E(kin)=27.632 temperature=1.581 | | Etotal =45.355 grad(E)=0.204 E(BOND)=21.505 E(ANGL)=27.224 | | E(DIHE)=6.085 E(IMPR)=11.107 E(VDW )=21.551 E(ELEC)=52.079 | | E(HARM)=0.000 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=5.697 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9303.529 E(kin)=5271.825 temperature=301.655 | | Etotal =-14575.354 grad(E)=26.979 E(BOND)=1913.877 E(ANGL)=1446.654 | | E(DIHE)=2883.365 E(IMPR)=294.953 E(VDW )=850.434 E(ELEC)=-22043.886 | | E(HARM)=0.000 E(CDIH)=14.232 E(NCS )=0.000 E(NOE )=65.016 | | E(COUP)=0.000 E(CARB)=0.000 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)=200.526 E(kin)=39.792 temperature=2.277 | | Etotal =184.785 grad(E)=0.316 E(BOND)=30.106 E(ANGL)=34.160 | | E(DIHE)=14.500 E(IMPR)=21.832 E(VDW )=21.567 E(ELEC)=124.266 | | E(HARM)=0.000 E(CDIH)=3.588 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 724164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9568.268 E(kin)=5243.509 temperature=300.035 | | Etotal =-14811.776 grad(E)=26.602 E(BOND)=1868.272 E(ANGL)=1440.912 | | E(DIHE)=2858.958 E(IMPR)=293.487 E(VDW )=796.199 E(ELEC)=-22148.863 | | E(HARM)=0.000 E(CDIH)=12.962 E(NCS )=0.000 E(NOE )=66.296 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9510.460 E(kin)=5246.739 temperature=300.219 | | Etotal =-14757.199 grad(E)=26.751 E(BOND)=1889.790 E(ANGL)=1427.718 | | E(DIHE)=2866.949 E(IMPR)=288.341 E(VDW )=886.850 E(ELEC)=-22206.377 | | E(HARM)=0.000 E(CDIH)=15.277 E(NCS )=0.000 E(NOE )=74.252 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.897 E(kin)=32.568 temperature=1.864 | | Etotal =38.861 grad(E)=0.160 E(BOND)=21.850 E(ANGL)=21.152 | | E(DIHE)=8.457 E(IMPR)=12.296 E(VDW )=46.738 E(ELEC)=34.996 | | E(HARM)=0.000 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=4.673 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9355.262 E(kin)=5265.553 temperature=301.296 | | Etotal =-14620.815 grad(E)=26.922 E(BOND)=1907.855 E(ANGL)=1441.920 | | E(DIHE)=2879.261 E(IMPR)=293.300 E(VDW )=859.538 E(ELEC)=-22084.508 | | E(HARM)=0.000 E(CDIH)=14.493 E(NCS )=0.000 E(NOE )=67.325 | | E(COUP)=0.000 E(CARB)=0.000 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)=195.643 E(kin)=39.633 temperature=2.268 | | Etotal =179.407 grad(E)=0.302 E(BOND)=30.131 E(ANGL)=32.469 | | E(DIHE)=15.037 E(IMPR)=20.087 E(VDW )=33.817 E(ELEC)=129.763 | | E(HARM)=0.000 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=7.223 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 velocity [A/ps] : 0.00722 0.01495 0.01113 ang. mom. [amu A/ps] : 32170.69602 48680.99917 44896.77157 kin. ener. [Kcal/mol] : 0.14001 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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)=-9881.749 E(kin)=4813.672 temperature=275.439 | | Etotal =-14695.421 grad(E)=26.843 E(BOND)=1841.910 E(ANGL)=1483.549 | | E(DIHE)=2858.958 E(IMPR)=393.568 E(VDW )=796.199 E(ELEC)=-22148.863 | | E(HARM)=0.000 E(CDIH)=12.962 E(NCS )=0.000 E(NOE )=66.296 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 726397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10354.618 E(kin)=4881.444 temperature=279.317 | | Etotal =-15236.062 grad(E)=25.993 E(BOND)=1786.279 E(ANGL)=1351.078 | | E(DIHE)=2861.016 E(IMPR)=284.541 E(VDW )=987.548 E(ELEC)=-22574.085 | | E(HARM)=0.000 E(CDIH)=13.325 E(NCS )=0.000 E(NOE )=54.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10166.485 E(kin)=4865.716 temperature=278.417 | | Etotal =-15032.201 grad(E)=26.116 E(BOND)=1814.131 E(ANGL)=1370.976 | | E(DIHE)=2868.936 E(IMPR)=292.011 E(VDW )=863.277 E(ELEC)=-22318.981 | | E(HARM)=0.000 E(CDIH)=14.808 E(NCS )=0.000 E(NOE )=62.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.330 E(kin)=35.036 temperature=2.005 | | Etotal =125.278 grad(E)=0.223 E(BOND)=26.597 E(ANGL)=27.775 | | E(DIHE)=6.890 E(IMPR)=16.967 E(VDW )=52.489 E(ELEC)=127.104 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=4.580 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 726691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10539.683 E(kin)=4790.617 temperature=274.120 | | Etotal =-15330.300 grad(E)=25.592 E(BOND)=1784.818 E(ANGL)=1325.875 | | E(DIHE)=2863.023 E(IMPR)=261.114 E(VDW )=991.222 E(ELEC)=-22636.572 | | E(HARM)=0.000 E(CDIH)=9.913 E(NCS )=0.000 E(NOE )=70.307 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10471.316 E(kin)=4826.131 temperature=276.152 | | Etotal =-15297.447 grad(E)=25.672 E(BOND)=1794.774 E(ANGL)=1331.395 | | E(DIHE)=2867.218 E(IMPR)=275.413 E(VDW )=987.694 E(ELEC)=-22624.009 | | E(HARM)=0.000 E(CDIH)=8.483 E(NCS )=0.000 E(NOE )=61.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.762 E(kin)=29.871 temperature=1.709 | | Etotal =41.859 grad(E)=0.204 E(BOND)=25.430 E(ANGL)=22.366 | | E(DIHE)=5.855 E(IMPR)=11.290 E(VDW )=9.446 E(ELEC)=35.218 | | E(HARM)=0.000 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=7.952 | | 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)=-10318.900 E(kin)=4845.923 temperature=277.285 | | Etotal =-15164.824 grad(E)=25.894 E(BOND)=1804.452 E(ANGL)=1351.186 | | E(DIHE)=2868.077 E(IMPR)=283.712 E(VDW )=925.485 E(ELEC)=-22471.495 | | E(HARM)=0.000 E(CDIH)=11.646 E(NCS )=0.000 E(NOE )=62.113 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.522 E(kin)=38.101 temperature=2.180 | | Etotal =162.211 grad(E)=0.308 E(BOND)=27.762 E(ANGL)=32.055 | | E(DIHE)=6.451 E(IMPR)=16.629 E(VDW )=72.746 E(ELEC)=178.769 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=6.511 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 728014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10599.312 E(kin)=4864.479 temperature=278.346 | | Etotal =-15463.792 grad(E)=25.286 E(BOND)=1753.955 E(ANGL)=1262.527 | | E(DIHE)=2873.530 E(IMPR)=285.563 E(VDW )=941.131 E(ELEC)=-22665.640 | | E(HARM)=0.000 E(CDIH)=9.263 E(NCS )=0.000 E(NOE )=75.879 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10554.429 E(kin)=4814.745 temperature=275.501 | | Etotal =-15369.174 grad(E)=25.560 E(BOND)=1781.459 E(ANGL)=1331.281 | | E(DIHE)=2867.230 E(IMPR)=279.993 E(VDW )=979.212 E(ELEC)=-22689.641 | | E(HARM)=0.000 E(CDIH)=13.213 E(NCS )=0.000 E(NOE )=68.079 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.961 E(kin)=21.166 temperature=1.211 | | Etotal =33.763 grad(E)=0.114 E(BOND)=22.843 E(ANGL)=29.240 | | E(DIHE)=9.229 E(IMPR)=11.313 E(VDW )=19.710 E(ELEC)=22.446 | | E(HARM)=0.000 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=8.024 | | E(COUP)=0.000 E(CARB)=0.000 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)=-10397.410 E(kin)=4835.530 temperature=276.690 | | Etotal =-15232.940 grad(E)=25.783 E(BOND)=1796.788 E(ANGL)=1344.551 | | E(DIHE)=2867.795 E(IMPR)=282.472 E(VDW )=943.394 E(ELEC)=-22544.210 | | E(HARM)=0.000 E(CDIH)=12.168 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 150 steps ----------------------- | E(kin)+E(total)=187.544 E(kin)=36.512 temperature=2.089 | | Etotal =164.928 grad(E)=0.304 E(BOND)=28.377 E(ANGL)=32.528 | | E(DIHE)=7.503 E(IMPR)=15.169 E(VDW )=65.566 E(ELEC)=179.021 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=7.592 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 730191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10569.853 E(kin)=4843.960 temperature=277.172 | | Etotal =-15413.813 grad(E)=25.290 E(BOND)=1800.460 E(ANGL)=1276.954 | | E(DIHE)=2873.581 E(IMPR)=278.676 E(VDW )=998.809 E(ELEC)=-22732.063 | | E(HARM)=0.000 E(CDIH)=12.172 E(NCS )=0.000 E(NOE )=77.598 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10609.409 E(kin)=4801.765 temperature=274.758 | | Etotal =-15411.174 grad(E)=25.489 E(BOND)=1774.334 E(ANGL)=1308.948 | | E(DIHE)=2877.349 E(IMPR)=278.983 E(VDW )=1002.859 E(ELEC)=-22733.856 | | E(HARM)=0.000 E(CDIH)=13.179 E(NCS )=0.000 E(NOE )=67.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.458 E(kin)=39.454 temperature=2.258 | | Etotal =60.461 grad(E)=0.156 E(BOND)=25.187 E(ANGL)=17.352 | | E(DIHE)=10.928 E(IMPR)=12.707 E(VDW )=41.245 E(ELEC)=31.428 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=8.016 | | E(COUP)=0.000 E(CARB)=0.000 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)=-10450.410 E(kin)=4827.089 temperature=276.207 | | Etotal =-15277.499 grad(E)=25.709 E(BOND)=1791.175 E(ANGL)=1335.650 | | E(DIHE)=2870.183 E(IMPR)=281.600 E(VDW )=958.260 E(ELEC)=-22591.622 | | E(HARM)=0.000 E(CDIH)=12.421 E(NCS )=0.000 E(NOE )=64.834 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=188.132 E(kin)=40.035 temperature=2.291 | | Etotal =165.140 grad(E)=0.302 E(BOND)=29.275 E(ANGL)=33.264 | | E(DIHE)=9.444 E(IMPR)=14.670 E(VDW )=65.670 E(ELEC)=176.144 | | E(HARM)=0.000 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=7.803 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 velocity [A/ps] : 0.00238 0.01081 0.01540 ang. mom. [amu A/ps] : 97485.92517 -24810.13047 142778.08622 kin. ener. [Kcal/mol] : 0.12598 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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)=-10943.005 E(kin)=4364.712 temperature=249.750 | | Etotal =-15307.717 grad(E)=25.674 E(BOND)=1773.256 E(ANGL)=1318.476 | | E(DIHE)=2873.581 E(IMPR)=370.454 E(VDW )=998.809 E(ELEC)=-22732.063 | | E(HARM)=0.000 E(CDIH)=12.172 E(NCS )=0.000 E(NOE )=77.598 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 732110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11502.335 E(kin)=4421.417 temperature=252.994 | | Etotal =-15923.751 grad(E)=24.556 E(BOND)=1705.472 E(ANGL)=1180.134 | | E(DIHE)=2876.379 E(IMPR)=285.809 E(VDW )=999.291 E(ELEC)=-23049.962 | | E(HARM)=0.000 E(CDIH)=8.959 E(NCS )=0.000 E(NOE )=70.168 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11225.223 E(kin)=4438.437 temperature=253.968 | | Etotal =-15663.659 grad(E)=25.200 E(BOND)=1737.323 E(ANGL)=1273.456 | | E(DIHE)=2881.475 E(IMPR)=282.526 E(VDW )=990.626 E(ELEC)=-22903.526 | | E(HARM)=0.000 E(CDIH)=12.083 E(NCS )=0.000 E(NOE )=62.378 | | 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 50 steps ----------------------- | E(kin)+E(total)=167.013 E(kin)=25.738 temperature=1.473 | | Etotal =164.660 grad(E)=0.309 E(BOND)=24.031 E(ANGL)=35.059 | | E(DIHE)=7.365 E(IMPR)=19.634 E(VDW )=9.764 E(ELEC)=106.758 | | E(HARM)=0.000 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=5.387 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 733331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11584.164 E(kin)=4378.773 temperature=250.554 | | Etotal =-15962.936 grad(E)=24.623 E(BOND)=1696.618 E(ANGL)=1205.489 | | E(DIHE)=2879.996 E(IMPR)=264.523 E(VDW )=1092.404 E(ELEC)=-23187.889 | | E(HARM)=0.000 E(CDIH)=13.370 E(NCS )=0.000 E(NOE )=72.554 | | 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)=-11548.955 E(kin)=4378.406 temperature=250.533 | | Etotal =-15927.360 grad(E)=24.731 E(BOND)=1704.055 E(ANGL)=1229.132 | | E(DIHE)=2864.972 E(IMPR)=268.204 E(VDW )=1025.260 E(ELEC)=-23099.430 | | E(HARM)=0.000 E(CDIH)=13.354 E(NCS )=0.000 E(NOE )=67.093 | | 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)=16.605 E(kin)=25.403 temperature=1.454 | | Etotal =26.657 grad(E)=0.125 E(BOND)=21.764 E(ANGL)=19.931 | | E(DIHE)=6.271 E(IMPR)=9.823 E(VDW )=40.091 E(ELEC)=47.581 | | E(HARM)=0.000 E(CDIH)=2.805 E(NCS )=0.000 E(NOE )=3.069 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11387.089 E(kin)=4408.421 temperature=252.251 | | Etotal =-15795.510 grad(E)=24.966 E(BOND)=1720.689 E(ANGL)=1251.294 | | E(DIHE)=2873.224 E(IMPR)=275.365 E(VDW )=1007.943 E(ELEC)=-23001.478 | | E(HARM)=0.000 E(CDIH)=12.718 E(NCS )=0.000 E(NOE )=64.735 | | 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 100 steps ----------------------- | E(kin)+E(total)=200.712 E(kin)=39.431 temperature=2.256 | | Etotal =176.908 grad(E)=0.333 E(BOND)=28.324 E(ANGL)=36.116 | | E(DIHE)=10.718 E(IMPR)=17.096 E(VDW )=33.929 E(ELEC)=128.161 | | E(HARM)=0.000 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=4.978 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 734943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11644.781 E(kin)=4370.397 temperature=250.075 | | Etotal =-16015.178 grad(E)=24.605 E(BOND)=1690.016 E(ANGL)=1220.647 | | E(DIHE)=2870.393 E(IMPR)=269.569 E(VDW )=1154.623 E(ELEC)=-23298.671 | | E(HARM)=0.000 E(CDIH)=15.171 E(NCS )=0.000 E(NOE )=63.075 | | 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)=-11596.599 E(kin)=4376.486 temperature=250.423 | | Etotal =-15973.085 grad(E)=24.673 E(BOND)=1703.603 E(ANGL)=1219.994 | | E(DIHE)=2869.423 E(IMPR)=271.481 E(VDW )=1129.357 E(ELEC)=-23247.883 | | E(HARM)=0.000 E(CDIH)=11.036 E(NCS )=0.000 E(NOE )=69.904 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.614 E(kin)=26.308 temperature=1.505 | | Etotal =41.645 grad(E)=0.218 E(BOND)=19.803 E(ANGL)=20.784 | | E(DIHE)=4.652 E(IMPR)=6.653 E(VDW )=19.513 E(ELEC)=50.424 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=3.813 | | 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)=-11456.925 E(kin)=4397.776 temperature=251.642 | | Etotal =-15854.702 grad(E)=24.868 E(BOND)=1714.994 E(ANGL)=1240.861 | | E(DIHE)=2871.957 E(IMPR)=274.070 E(VDW )=1048.414 E(ELEC)=-23083.613 | | E(HARM)=0.000 E(CDIH)=12.158 E(NCS )=0.000 E(NOE )=66.458 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=192.103 E(kin)=38.651 temperature=2.212 | | Etotal =168.670 grad(E)=0.330 E(BOND)=27.027 E(ANGL)=35.089 | | E(DIHE)=9.328 E(IMPR)=14.593 E(VDW )=64.577 E(ELEC)=159.029 | | E(HARM)=0.000 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=5.225 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 736733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11717.208 E(kin)=4372.564 temperature=250.199 | | Etotal =-16089.772 grad(E)=24.647 E(BOND)=1722.794 E(ANGL)=1232.811 | | E(DIHE)=2859.249 E(IMPR)=264.411 E(VDW )=1027.589 E(ELEC)=-23276.057 | | E(HARM)=0.000 E(CDIH)=14.231 E(NCS )=0.000 E(NOE )=65.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11692.957 E(kin)=4378.564 temperature=250.542 | | Etotal =-16071.522 grad(E)=24.535 E(BOND)=1698.073 E(ANGL)=1217.572 | | E(DIHE)=2868.981 E(IMPR)=261.513 E(VDW )=1086.689 E(ELEC)=-23280.140 | | E(HARM)=0.000 E(CDIH)=11.881 E(NCS )=0.000 E(NOE )=63.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.314 E(kin)=26.381 temperature=1.510 | | Etotal =28.674 grad(E)=0.164 E(BOND)=21.873 E(ANGL)=19.319 | | E(DIHE)=5.955 E(IMPR)=10.170 E(VDW )=35.215 E(ELEC)=31.967 | | E(HARM)=0.000 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=4.409 | | E(COUP)=0.000 E(CARB)=0.000 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)=-11515.933 E(kin)=4392.973 temperature=251.367 | | Etotal =-15908.907 grad(E)=24.785 E(BOND)=1710.763 E(ANGL)=1235.038 | | E(DIHE)=2871.213 E(IMPR)=270.931 E(VDW )=1057.983 E(ELEC)=-23132.745 | | E(HARM)=0.000 E(CDIH)=12.088 E(NCS )=0.000 E(NOE )=65.821 | | E(COUP)=0.000 E(CARB)=0.000 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)=195.543 E(kin)=36.927 temperature=2.113 | | Etotal =174.234 grad(E)=0.330 E(BOND)=26.854 E(ANGL)=33.443 | | E(DIHE)=8.705 E(IMPR)=14.668 E(VDW )=60.929 E(ELEC)=162.680 | | E(HARM)=0.000 E(CDIH)=2.649 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 velocity [A/ps] : 0.01345 -0.00967 0.00939 ang. mom. [amu A/ps] :-107131.18524 139693.59940 39392.12485 kin. ener. [Kcal/mol] : 0.12698 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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)=-11971.774 E(kin)=4019.552 temperature=229.999 | | Etotal =-15991.326 grad(E)=25.181 E(BOND)=1695.438 E(ANGL)=1273.522 | | E(DIHE)=2859.249 E(IMPR)=349.502 E(VDW )=1027.589 E(ELEC)=-23276.057 | | E(HARM)=0.000 E(CDIH)=14.231 E(NCS )=0.000 E(NOE )=65.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12541.193 E(kin)=3997.584 temperature=228.742 | | Etotal =-16538.777 grad(E)=23.742 E(BOND)=1622.306 E(ANGL)=1126.195 | | E(DIHE)=2864.570 E(IMPR)=245.401 E(VDW )=1175.122 E(ELEC)=-23639.080 | | E(HARM)=0.000 E(CDIH)=9.026 E(NCS )=0.000 E(NOE )=57.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12351.375 E(kin)=4001.157 temperature=228.947 | | Etotal =-16352.531 grad(E)=24.339 E(BOND)=1639.468 E(ANGL)=1177.007 | | E(DIHE)=2865.579 E(IMPR)=262.761 E(VDW )=1097.403 E(ELEC)=-23473.866 | | E(HARM)=0.000 E(CDIH)=10.541 E(NCS )=0.000 E(NOE )=68.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.845 E(kin)=51.742 temperature=2.961 | | Etotal =131.813 grad(E)=0.382 E(BOND)=25.888 E(ANGL)=32.901 | | E(DIHE)=5.837 E(IMPR)=19.159 E(VDW )=32.813 E(ELEC)=103.371 | | E(HARM)=0.000 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=4.298 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 739301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12683.824 E(kin)=3958.124 temperature=226.485 | | Etotal =-16641.948 grad(E)=23.540 E(BOND)=1613.414 E(ANGL)=1116.258 | | E(DIHE)=2854.643 E(IMPR)=232.101 E(VDW )=1164.125 E(ELEC)=-23700.286 | | E(HARM)=0.000 E(CDIH)=8.373 E(NCS )=0.000 E(NOE )=69.424 | | 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)=-12643.223 E(kin)=3948.299 temperature=225.922 | | Etotal =-16591.523 grad(E)=23.896 E(BOND)=1613.785 E(ANGL)=1133.156 | | E(DIHE)=2858.111 E(IMPR)=255.085 E(VDW )=1191.576 E(ELEC)=-23720.182 | | E(HARM)=0.000 E(CDIH)=10.468 E(NCS )=0.000 E(NOE )=66.478 | | 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 50 steps ----------------------- | E(kin)+E(total)=51.048 E(kin)=33.382 temperature=1.910 | | Etotal =51.833 grad(E)=0.276 E(BOND)=24.265 E(ANGL)=20.658 | | E(DIHE)=5.223 E(IMPR)=13.072 E(VDW )=18.651 E(ELEC)=31.673 | | E(HARM)=0.000 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=5.587 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12497.299 E(kin)=3974.728 temperature=227.435 | | Etotal =-16472.027 grad(E)=24.117 E(BOND)=1626.626 E(ANGL)=1155.081 | | E(DIHE)=2861.845 E(IMPR)=258.923 E(VDW )=1144.490 E(ELEC)=-23597.024 | | E(HARM)=0.000 E(CDIH)=10.505 E(NCS )=0.000 E(NOE )=67.527 | | 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 100 steps ----------------------- | E(kin)+E(total)=191.090 E(kin)=50.934 temperature=2.914 | | Etotal =155.916 grad(E)=0.400 E(BOND)=28.185 E(ANGL)=35.148 | | E(DIHE)=6.679 E(IMPR)=16.844 E(VDW )=54.124 E(ELEC)=144.956 | | E(HARM)=0.000 E(CDIH)=2.385 E(NCS )=0.000 E(NOE )=5.093 | | 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 741102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12765.734 E(kin)=3982.604 temperature=227.885 | | Etotal =-16748.339 grad(E)=23.384 E(BOND)=1558.998 E(ANGL)=1101.299 | | E(DIHE)=2865.715 E(IMPR)=252.768 E(VDW )=1148.732 E(ELEC)=-23751.061 | | E(HARM)=0.000 E(CDIH)=11.031 E(NCS )=0.000 E(NOE )=64.178 | | 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)=-12740.919 E(kin)=3943.101 temperature=225.625 | | Etotal =-16684.020 grad(E)=23.704 E(BOND)=1600.583 E(ANGL)=1123.721 | | E(DIHE)=2863.035 E(IMPR)=249.733 E(VDW )=1146.609 E(ELEC)=-23744.417 | | E(HARM)=0.000 E(CDIH)=10.919 E(NCS )=0.000 E(NOE )=65.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.131 E(kin)=27.948 temperature=1.599 | | Etotal =37.620 grad(E)=0.247 E(BOND)=19.664 E(ANGL)=18.364 | | E(DIHE)=4.293 E(IMPR)=12.082 E(VDW )=21.053 E(ELEC)=20.193 | | E(HARM)=0.000 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=4.489 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12578.506 E(kin)=3964.186 temperature=226.831 | | Etotal =-16542.691 grad(E)=23.979 E(BOND)=1617.945 E(ANGL)=1144.628 | | E(DIHE)=2862.242 E(IMPR)=255.860 E(VDW )=1145.196 E(ELEC)=-23646.155 | | E(HARM)=0.000 E(CDIH)=10.643 E(NCS )=0.000 E(NOE )=66.950 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=194.620 E(kin)=47.034 temperature=2.691 | | Etotal =163.295 grad(E)=0.406 E(BOND)=28.447 E(ANGL)=33.978 | | E(DIHE)=6.017 E(IMPR)=16.018 E(VDW )=45.844 E(ELEC)=137.738 | | E(HARM)=0.000 E(CDIH)=2.322 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 742545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12825.650 E(kin)=3909.840 temperature=223.722 | | Etotal =-16735.490 grad(E)=23.776 E(BOND)=1622.871 E(ANGL)=1122.423 | | E(DIHE)=2864.893 E(IMPR)=246.658 E(VDW )=1143.706 E(ELEC)=-23804.168 | | E(HARM)=0.000 E(CDIH)=9.373 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12783.553 E(kin)=3938.931 temperature=225.386 | | Etotal =-16722.483 grad(E)=23.667 E(BOND)=1598.583 E(ANGL)=1113.478 | | E(DIHE)=2867.198 E(IMPR)=245.925 E(VDW )=1115.229 E(ELEC)=-23738.746 | | E(HARM)=0.000 E(CDIH)=12.141 E(NCS )=0.000 E(NOE )=63.709 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.942 E(kin)=31.956 temperature=1.829 | | Etotal =35.993 grad(E)=0.199 E(BOND)=23.586 E(ANGL)=14.752 | | E(DIHE)=4.184 E(IMPR)=9.251 E(VDW )=31.809 E(ELEC)=40.049 | | E(HARM)=0.000 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=4.442 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12629.767 E(kin)=3957.872 temperature=226.470 | | Etotal =-16587.639 grad(E)=23.901 E(BOND)=1613.105 E(ANGL)=1136.840 | | E(DIHE)=2863.481 E(IMPR)=253.376 E(VDW )=1137.704 E(ELEC)=-23669.303 | | E(HARM)=0.000 E(CDIH)=11.017 E(NCS )=0.000 E(NOE )=66.140 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=190.668 E(kin)=45.100 temperature=2.581 | | Etotal =162.431 grad(E)=0.390 E(BOND)=28.571 E(ANGL)=33.200 | | E(DIHE)=6.011 E(IMPR)=15.242 E(VDW )=44.694 E(ELEC)=127.426 | | E(HARM)=0.000 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=5.041 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 velocity [A/ps] : 0.01201 -0.01564 -0.01235 ang. mom. [amu A/ps] : 176746.61634 -1621.96335 -92691.17290 kin. ener. [Kcal/mol] : 0.18964 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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)=-13205.715 E(kin)=3500.014 temperature=200.271 | | Etotal =-16705.729 grad(E)=23.899 E(BOND)=1598.912 E(ANGL)=1157.949 | | E(DIHE)=2864.893 E(IMPR)=264.852 E(VDW )=1143.706 E(ELEC)=-23804.168 | | E(HARM)=0.000 E(CDIH)=9.373 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 | ------------------------------------------------------------------------------- NBONDS: found 744314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13606.644 E(kin)=3543.730 temperature=202.773 | | Etotal =-17150.374 grad(E)=22.814 E(BOND)=1533.811 E(ANGL)=1026.742 | | E(DIHE)=2845.139 E(IMPR)=238.923 E(VDW )=1212.688 E(ELEC)=-24074.179 | | E(HARM)=0.000 E(CDIH)=11.346 E(NCS )=0.000 E(NOE )=55.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13425.532 E(kin)=3545.133 temperature=202.853 | | Etotal =-16970.665 grad(E)=22.993 E(BOND)=1540.559 E(ANGL)=1058.307 | | E(DIHE)=2862.115 E(IMPR)=234.980 E(VDW )=1170.893 E(ELEC)=-23911.092 | | E(HARM)=0.000 E(CDIH)=11.847 E(NCS )=0.000 E(NOE )=61.726 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.441 E(kin)=25.066 temperature=1.434 | | Etotal =104.528 grad(E)=0.249 E(BOND)=24.580 E(ANGL)=28.753 | | E(DIHE)=8.335 E(IMPR)=9.128 E(VDW )=23.565 E(ELEC)=93.792 | | E(HARM)=0.000 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=3.725 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 745182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13696.669 E(kin)=3510.576 temperature=200.876 | | Etotal =-17207.245 grad(E)=22.638 E(BOND)=1509.390 E(ANGL)=1006.903 | | E(DIHE)=2849.500 E(IMPR)=221.048 E(VDW )=1353.439 E(ELEC)=-24224.315 | | E(HARM)=0.000 E(CDIH)=17.620 E(NCS )=0.000 E(NOE )=59.169 | | 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)=-13688.551 E(kin)=3504.890 temperature=200.550 | | Etotal =-17193.441 grad(E)=22.603 E(BOND)=1514.001 E(ANGL)=1022.063 | | E(DIHE)=2851.753 E(IMPR)=222.130 E(VDW )=1248.663 E(ELEC)=-24127.907 | | E(HARM)=0.000 E(CDIH)=11.083 E(NCS )=0.000 E(NOE )=64.773 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.479 E(kin)=21.090 temperature=1.207 | | Etotal =17.660 grad(E)=0.105 E(BOND)=24.827 E(ANGL)=15.106 | | E(DIHE)=4.763 E(IMPR)=7.837 E(VDW )=40.235 E(ELEC)=53.643 | | E(HARM)=0.000 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=3.638 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13557.041 E(kin)=3525.011 temperature=201.702 | | Etotal =-17082.053 grad(E)=22.798 E(BOND)=1527.280 E(ANGL)=1040.185 | | E(DIHE)=2856.934 E(IMPR)=228.555 E(VDW )=1209.778 E(ELEC)=-24019.500 | | E(HARM)=0.000 E(CDIH)=11.465 E(NCS )=0.000 E(NOE )=63.250 | | E(COUP)=0.000 E(CARB)=0.000 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)=153.490 E(kin)=30.682 temperature=1.756 | | Etotal =134.262 grad(E)=0.273 E(BOND)=28.046 E(ANGL)=29.255 | | E(DIHE)=8.539 E(IMPR)=10.661 E(VDW )=50.982 E(ELEC)=132.625 | | E(HARM)=0.000 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=3.984 | | 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 746941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13793.675 E(kin)=3488.562 temperature=199.616 | | Etotal =-17282.237 grad(E)=22.478 E(BOND)=1488.677 E(ANGL)=1025.418 | | E(DIHE)=2847.952 E(IMPR)=225.691 E(VDW )=1317.793 E(ELEC)=-24252.110 | | E(HARM)=0.000 E(CDIH)=6.933 E(NCS )=0.000 E(NOE )=57.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13750.312 E(kin)=3506.292 temperature=200.631 | | Etotal =-17256.604 grad(E)=22.543 E(BOND)=1512.933 E(ANGL)=1027.343 | | E(DIHE)=2844.552 E(IMPR)=221.284 E(VDW )=1345.684 E(ELEC)=-24279.643 | | E(HARM)=0.000 E(CDIH)=10.692 E(NCS )=0.000 E(NOE )=60.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.648 E(kin)=18.807 temperature=1.076 | | Etotal =37.143 grad(E)=0.204 E(BOND)=30.296 E(ANGL)=15.997 | | E(DIHE)=5.474 E(IMPR)=8.299 E(VDW )=28.875 E(ELEC)=30.133 | | E(HARM)=0.000 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=5.427 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13621.465 E(kin)=3518.772 temperature=201.345 | | Etotal =-17140.236 grad(E)=22.713 E(BOND)=1522.498 E(ANGL)=1035.904 | | E(DIHE)=2852.806 E(IMPR)=226.131 E(VDW )=1255.080 E(ELEC)=-24106.214 | | E(HARM)=0.000 E(CDIH)=11.208 E(NCS )=0.000 E(NOE )=62.350 | | 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 150 steps ----------------------- | E(kin)+E(total)=156.227 E(kin)=28.695 temperature=1.642 | | Etotal =138.737 grad(E)=0.279 E(BOND)=29.599 E(ANGL)=26.316 | | E(DIHE)=9.627 E(IMPR)=10.511 E(VDW )=78.200 E(ELEC)=164.523 | | E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=4.693 | | 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 748435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13780.682 E(kin)=3523.684 temperature=201.626 | | Etotal =-17304.365 grad(E)=22.463 E(BOND)=1454.657 E(ANGL)=1001.922 | | E(DIHE)=2857.981 E(IMPR)=248.531 E(VDW )=1333.402 E(ELEC)=-24280.008 | | E(HARM)=0.000 E(CDIH)=12.404 E(NCS )=0.000 E(NOE )=66.745 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13780.353 E(kin)=3495.063 temperature=199.988 | | Etotal =-17275.416 grad(E)=22.488 E(BOND)=1504.527 E(ANGL)=1017.012 | | E(DIHE)=2858.476 E(IMPR)=234.477 E(VDW )=1331.116 E(ELEC)=-24292.174 | | E(HARM)=0.000 E(CDIH)=10.247 E(NCS )=0.000 E(NOE )=60.904 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.236 E(kin)=23.606 temperature=1.351 | | Etotal =26.605 grad(E)=0.183 E(BOND)=26.649 E(ANGL)=16.890 | | E(DIHE)=5.468 E(IMPR)=8.074 E(VDW )=29.457 E(ELEC)=38.265 | | E(HARM)=0.000 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=3.336 | | 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)=-13661.187 E(kin)=3512.844 temperature=201.006 | | Etotal =-17174.031 grad(E)=22.657 E(BOND)=1518.005 E(ANGL)=1031.181 | | E(DIHE)=2854.224 E(IMPR)=228.218 E(VDW )=1274.089 E(ELEC)=-24152.704 | | E(HARM)=0.000 E(CDIH)=10.967 E(NCS )=0.000 E(NOE )=61.989 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.976 E(kin)=29.364 temperature=1.680 | | Etotal =134.311 grad(E)=0.276 E(BOND)=29.919 E(ANGL)=25.645 | | E(DIHE)=9.111 E(IMPR)=10.593 E(VDW )=76.729 E(ELEC)=164.775 | | E(HARM)=0.000 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=4.437 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 velocity [A/ps] : -0.01180 -0.00167 -0.01762 ang. mom. [amu A/ps] : 108135.63905 201738.45213 177502.39325 kin. ener. [Kcal/mol] : 0.15848 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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)=-14314.998 E(kin)=2963.236 temperature=169.557 | | Etotal =-17278.235 grad(E)=22.552 E(BOND)=1435.173 E(ANGL)=1035.938 | | E(DIHE)=2857.981 E(IMPR)=260.130 E(VDW )=1333.402 E(ELEC)=-24280.008 | | E(HARM)=0.000 E(CDIH)=12.404 E(NCS )=0.000 E(NOE )=66.745 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 749677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14684.345 E(kin)=3072.745 temperature=175.823 | | Etotal =-17757.091 grad(E)=20.984 E(BOND)=1392.758 E(ANGL)=931.422 | | E(DIHE)=2848.990 E(IMPR)=193.972 E(VDW )=1305.491 E(ELEC)=-24502.280 | | E(HARM)=0.000 E(CDIH)=6.763 E(NCS )=0.000 E(NOE )=65.793 | | 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)=-14528.850 E(kin)=3104.755 temperature=177.655 | | Etotal =-17633.605 grad(E)=21.403 E(BOND)=1427.641 E(ANGL)=944.111 | | E(DIHE)=2855.967 E(IMPR)=213.055 E(VDW )=1314.787 E(ELEC)=-24465.584 | | E(HARM)=0.000 E(CDIH)=10.587 E(NCS )=0.000 E(NOE )=65.832 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.093 E(kin)=36.506 temperature=2.089 | | Etotal =114.938 grad(E)=0.350 E(BOND)=26.357 E(ANGL)=28.602 | | E(DIHE)=6.557 E(IMPR)=9.010 E(VDW )=13.075 E(ELEC)=70.538 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=3.605 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 750537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14734.580 E(kin)=3072.219 temperature=175.793 | | Etotal =-17806.800 grad(E)=20.947 E(BOND)=1381.908 E(ANGL)=908.989 | | E(DIHE)=2848.576 E(IMPR)=202.572 E(VDW )=1418.319 E(ELEC)=-24632.658 | | E(HARM)=0.000 E(CDIH)=9.183 E(NCS )=0.000 E(NOE )=56.311 | | 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)=-14714.314 E(kin)=3064.654 temperature=175.360 | | Etotal =-17778.968 grad(E)=21.052 E(BOND)=1410.609 E(ANGL)=926.323 | | E(DIHE)=2850.115 E(IMPR)=204.430 E(VDW )=1356.777 E(ELEC)=-24597.611 | | E(HARM)=0.000 E(CDIH)=9.385 E(NCS )=0.000 E(NOE )=61.005 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.255 E(kin)=25.282 temperature=1.447 | | Etotal =27.966 grad(E)=0.276 E(BOND)=18.771 E(ANGL)=20.838 | | E(DIHE)=3.310 E(IMPR)=7.430 E(VDW )=48.488 E(ELEC)=65.463 | | E(HARM)=0.000 E(CDIH)=1.575 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14621.582 E(kin)=3084.704 temperature=176.507 | | Etotal =-17706.286 grad(E)=21.227 E(BOND)=1419.125 E(ANGL)=935.217 | | E(DIHE)=2853.041 E(IMPR)=208.743 E(VDW )=1335.782 E(ELEC)=-24531.598 | | E(HARM)=0.000 E(CDIH)=9.986 E(NCS )=0.000 E(NOE )=63.419 | | 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 100 steps ----------------------- | E(kin)+E(total)=128.550 E(kin)=37.255 temperature=2.132 | | Etotal =110.811 grad(E)=0.361 E(BOND)=24.414 E(ANGL)=26.557 | | E(DIHE)=5.961 E(IMPR)=9.316 E(VDW )=41.253 E(ELEC)=94.806 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=4.592 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 751484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14790.551 E(kin)=3106.421 temperature=177.750 | | Etotal =-17896.972 grad(E)=20.383 E(BOND)=1363.684 E(ANGL)=911.820 | | E(DIHE)=2853.651 E(IMPR)=202.981 E(VDW )=1431.243 E(ELEC)=-24722.457 | | E(HARM)=0.000 E(CDIH)=7.861 E(NCS )=0.000 E(NOE )=54.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14751.528 E(kin)=3065.240 temperature=175.394 | | Etotal =-17816.768 grad(E)=20.980 E(BOND)=1403.824 E(ANGL)=923.773 | | E(DIHE)=2847.009 E(IMPR)=205.019 E(VDW )=1401.490 E(ELEC)=-24669.462 | | E(HARM)=0.000 E(CDIH)=9.807 E(NCS )=0.000 E(NOE )=61.772 | | 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)=21.862 E(kin)=25.371 temperature=1.452 | | Etotal =35.403 grad(E)=0.254 E(BOND)=29.609 E(ANGL)=18.343 | | E(DIHE)=5.121 E(IMPR)=7.855 E(VDW )=12.487 E(ELEC)=39.727 | | E(HARM)=0.000 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=2.910 | | E(COUP)=0.000 E(CARB)=0.000 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)=-14664.897 E(kin)=3078.216 temperature=176.136 | | Etotal =-17743.114 grad(E)=21.145 E(BOND)=1414.024 E(ANGL)=931.402 | | E(DIHE)=2851.030 E(IMPR)=207.501 E(VDW )=1357.685 E(ELEC)=-24577.553 | | E(HARM)=0.000 E(CDIH)=9.926 E(NCS )=0.000 E(NOE )=62.870 | | 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)=122.182 E(kin)=34.987 temperature=2.002 | | Etotal =106.378 grad(E)=0.349 E(BOND)=27.233 E(ANGL)=24.727 | | E(DIHE)=6.365 E(IMPR)=9.028 E(VDW )=46.325 E(ELEC)=103.643 | | E(HARM)=0.000 E(CDIH)=2.484 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 | ------------------------------------------------------------------------------- NBONDS: found 753741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14828.827 E(kin)=3089.769 temperature=176.797 | | Etotal =-17918.596 grad(E)=20.659 E(BOND)=1381.693 E(ANGL)=911.487 | | E(DIHE)=2857.223 E(IMPR)=200.479 E(VDW )=1396.570 E(ELEC)=-24733.694 | | E(HARM)=0.000 E(CDIH)=14.099 E(NCS )=0.000 E(NOE )=53.547 | | 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)=-14795.587 E(kin)=3063.240 temperature=175.279 | | Etotal =-17858.827 grad(E)=20.899 E(BOND)=1396.819 E(ANGL)=918.793 | | E(DIHE)=2851.723 E(IMPR)=205.460 E(VDW )=1437.165 E(ELEC)=-24739.473 | | E(HARM)=0.000 E(CDIH)=10.043 E(NCS )=0.000 E(NOE )=60.643 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.788 E(kin)=21.801 temperature=1.247 | | Etotal =27.777 grad(E)=0.206 E(BOND)=28.333 E(ANGL)=19.326 | | E(DIHE)=7.229 E(IMPR)=6.839 E(VDW )=32.889 E(ELEC)=31.261 | | E(HARM)=0.000 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=3.480 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14697.570 E(kin)=3074.472 temperature=175.922 | | Etotal =-17772.042 grad(E)=21.083 E(BOND)=1409.723 E(ANGL)=928.250 | | E(DIHE)=2851.203 E(IMPR)=206.991 E(VDW )=1377.555 E(ELEC)=-24618.033 | | E(HARM)=0.000 E(CDIH)=9.955 E(NCS )=0.000 E(NOE )=62.313 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.193 E(kin)=32.847 temperature=1.880 | | Etotal =105.786 grad(E)=0.337 E(BOND)=28.503 E(ANGL)=24.120 | | E(DIHE)=6.599 E(IMPR)=8.579 E(VDW )=55.357 E(ELEC)=114.964 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=4.131 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 velocity [A/ps] : 0.01891 -0.01035 -0.00186 ang. mom. [amu A/ps] :-174236.35751-159785.79337 -63667.19786 kin. ener. [Kcal/mol] : 0.16405 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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)=-15251.994 E(kin)=2638.280 temperature=150.963 | | Etotal =-17890.274 grad(E)=20.792 E(BOND)=1371.126 E(ANGL)=941.787 | | E(DIHE)=2857.223 E(IMPR)=209.069 E(VDW )=1396.570 E(ELEC)=-24733.694 | | E(HARM)=0.000 E(CDIH)=14.099 E(NCS )=0.000 E(NOE )=53.547 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 754633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15676.105 E(kin)=2621.510 temperature=150.003 | | Etotal =-18297.614 grad(E)=19.737 E(BOND)=1280.027 E(ANGL)=839.641 | | E(DIHE)=2846.975 E(IMPR)=188.024 E(VDW )=1398.321 E(ELEC)=-24929.931 | | E(HARM)=0.000 E(CDIH)=13.092 E(NCS )=0.000 E(NOE )=66.237 | | 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)=-15520.051 E(kin)=2672.449 temperature=152.918 | | Etotal =-18192.500 grad(E)=19.966 E(BOND)=1322.827 E(ANGL)=849.409 | | E(DIHE)=2853.417 E(IMPR)=193.300 E(VDW )=1384.618 E(ELEC)=-24870.696 | | E(HARM)=0.000 E(CDIH)=10.943 E(NCS )=0.000 E(NOE )=63.681 | | 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)=143.828 E(kin)=34.750 temperature=1.988 | | Etotal =123.784 grad(E)=0.288 E(BOND)=24.301 E(ANGL)=30.613 | | E(DIHE)=4.017 E(IMPR)=10.161 E(VDW )=15.819 E(ELEC)=85.994 | | E(HARM)=0.000 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=5.557 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 754871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15741.784 E(kin)=2641.029 temperature=151.120 | | Etotal =-18382.812 grad(E)=19.578 E(BOND)=1261.114 E(ANGL)=807.617 | | E(DIHE)=2851.343 E(IMPR)=179.248 E(VDW )=1451.411 E(ELEC)=-25011.504 | | E(HARM)=0.000 E(CDIH)=12.111 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15715.874 E(kin)=2630.232 temperature=150.502 | | Etotal =-18346.106 grad(E)=19.609 E(BOND)=1305.700 E(ANGL)=827.849 | | E(DIHE)=2846.383 E(IMPR)=184.876 E(VDW )=1420.166 E(ELEC)=-25003.491 | | E(HARM)=0.000 E(CDIH)=10.097 E(NCS )=0.000 E(NOE )=62.313 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.906 E(kin)=19.810 temperature=1.134 | | Etotal =26.918 grad(E)=0.120 E(BOND)=29.486 E(ANGL)=16.427 | | E(DIHE)=2.935 E(IMPR)=5.786 E(VDW )=26.564 E(ELEC)=42.354 | | E(HARM)=0.000 E(CDIH)=1.453 E(NCS )=0.000 E(NOE )=4.797 | | E(COUP)=0.000 E(CARB)=0.000 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)=-15617.962 E(kin)=2651.341 temperature=151.710 | | Etotal =-18269.303 grad(E)=19.788 E(BOND)=1314.264 E(ANGL)=838.629 | | E(DIHE)=2849.900 E(IMPR)=189.088 E(VDW )=1402.392 E(ELEC)=-24937.094 | | E(HARM)=0.000 E(CDIH)=10.520 E(NCS )=0.000 E(NOE )=62.997 | | E(COUP)=0.000 E(CARB)=0.000 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)=142.099 E(kin)=35.293 temperature=2.019 | | Etotal =117.992 grad(E)=0.284 E(BOND)=28.343 E(ANGL)=26.827 | | E(DIHE)=4.975 E(IMPR)=9.279 E(VDW )=28.176 E(ELEC)=94.885 | | E(HARM)=0.000 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=5.236 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15810.834 E(kin)=2631.885 temperature=150.597 | | Etotal =-18442.719 grad(E)=19.513 E(BOND)=1278.600 E(ANGL)=807.956 | | E(DIHE)=2837.765 E(IMPR)=189.861 E(VDW )=1467.810 E(ELEC)=-25089.682 | | E(HARM)=0.000 E(CDIH)=7.438 E(NCS )=0.000 E(NOE )=57.535 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15788.452 E(kin)=2629.619 temperature=150.467 | | Etotal =-18418.071 grad(E)=19.480 E(BOND)=1298.092 E(ANGL)=821.858 | | E(DIHE)=2841.287 E(IMPR)=182.229 E(VDW )=1458.060 E(ELEC)=-25090.245 | | E(HARM)=0.000 E(CDIH)=8.557 E(NCS )=0.000 E(NOE )=62.091 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.905 E(kin)=15.637 temperature=0.895 | | Etotal =25.547 grad(E)=0.114 E(BOND)=21.437 E(ANGL)=18.537 | | E(DIHE)=4.112 E(IMPR)=7.735 E(VDW )=21.477 E(ELEC)=35.420 | | E(HARM)=0.000 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=4.869 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15674.792 E(kin)=2644.100 temperature=151.296 | | Etotal =-18318.892 grad(E)=19.685 E(BOND)=1308.873 E(ANGL)=833.039 | | E(DIHE)=2847.029 E(IMPR)=186.802 E(VDW )=1420.948 E(ELEC)=-24988.144 | | E(HARM)=0.000 E(CDIH)=9.865 E(NCS )=0.000 E(NOE )=62.695 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.871 E(kin)=31.886 temperature=1.825 | | Etotal =120.072 grad(E)=0.281 E(BOND)=27.328 E(ANGL)=25.629 | | E(DIHE)=6.215 E(IMPR)=9.370 E(VDW )=37.036 E(ELEC)=107.854 | | E(HARM)=0.000 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=5.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15810.360 E(kin)=2616.682 temperature=149.727 | | Etotal =-18427.042 grad(E)=19.492 E(BOND)=1287.289 E(ANGL)=804.946 | | E(DIHE)=2843.955 E(IMPR)=187.673 E(VDW )=1548.178 E(ELEC)=-25171.662 | | E(HARM)=0.000 E(CDIH)=9.125 E(NCS )=0.000 E(NOE )=63.454 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15829.888 E(kin)=2621.065 temperature=149.978 | | Etotal =-18450.953 grad(E)=19.388 E(BOND)=1298.691 E(ANGL)=811.618 | | E(DIHE)=2847.598 E(IMPR)=185.848 E(VDW )=1503.568 E(ELEC)=-25167.728 | | E(HARM)=0.000 E(CDIH)=8.665 E(NCS )=0.000 E(NOE )=60.787 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.497 E(kin)=17.035 temperature=0.975 | | Etotal =20.053 grad(E)=0.164 E(BOND)=22.083 E(ANGL)=14.193 | | E(DIHE)=2.845 E(IMPR)=5.998 E(VDW )=28.957 E(ELEC)=36.329 | | E(HARM)=0.000 E(CDIH)=2.210 E(NCS )=0.000 E(NOE )=3.103 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15713.566 E(kin)=2638.341 temperature=150.966 | | Etotal =-18351.908 grad(E)=19.611 E(BOND)=1306.328 E(ANGL)=827.684 | | E(DIHE)=2847.171 E(IMPR)=186.563 E(VDW )=1441.603 E(ELEC)=-25033.040 | | E(HARM)=0.000 E(CDIH)=9.565 E(NCS )=0.000 E(NOE )=62.218 | | 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 200 steps ----------------------- | E(kin)+E(total)=140.139 E(kin)=30.571 temperature=1.749 | | Etotal =119.094 grad(E)=0.287 E(BOND)=26.486 E(ANGL)=25.080 | | E(DIHE)=5.572 E(IMPR)=8.661 E(VDW )=50.182 E(ELEC)=122.887 | | E(HARM)=0.000 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=4.781 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 velocity [A/ps] : -0.02001 0.00853 -0.00905 ang. mom. [amu A/ps] : -68523.02173 -7849.46979 -2224.88235 kin. ener. [Kcal/mol] : 0.19448 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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)=-16198.207 E(kin)=2194.050 temperature=125.544 | | Etotal =-18392.257 grad(E)=19.684 E(BOND)=1287.289 E(ANGL)=832.708 | | E(DIHE)=2843.955 E(IMPR)=194.696 E(VDW )=1548.178 E(ELEC)=-25171.662 | | E(HARM)=0.000 E(CDIH)=9.125 E(NCS )=0.000 E(NOE )=63.454 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16683.964 E(kin)=2223.031 temperature=127.202 | | Etotal =-18906.995 grad(E)=18.011 E(BOND)=1169.762 E(ANGL)=738.011 | | E(DIHE)=2842.127 E(IMPR)=171.639 E(VDW )=1385.604 E(ELEC)=-25274.391 | | E(HARM)=0.000 E(CDIH)=6.652 E(NCS )=0.000 E(NOE )=53.602 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16490.021 E(kin)=2244.280 temperature=128.418 | | Etotal =-18734.301 grad(E)=18.386 E(BOND)=1222.986 E(ANGL)=754.636 | | E(DIHE)=2842.552 E(IMPR)=173.676 E(VDW )=1469.069 E(ELEC)=-25264.996 | | E(HARM)=0.000 E(CDIH)=8.547 E(NCS )=0.000 E(NOE )=59.229 | | 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 50 steps ----------------------- | E(kin)+E(total)=144.996 E(kin)=31.897 temperature=1.825 | | Etotal =127.209 grad(E)=0.405 E(BOND)=29.046 E(ANGL)=27.832 | | E(DIHE)=3.294 E(IMPR)=7.271 E(VDW )=39.878 E(ELEC)=51.090 | | E(HARM)=0.000 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=4.038 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16744.541 E(kin)=2201.447 temperature=125.967 | | Etotal =-18945.988 grad(E)=17.752 E(BOND)=1165.674 E(ANGL)=706.840 | | E(DIHE)=2844.731 E(IMPR)=157.602 E(VDW )=1493.279 E(ELEC)=-25383.581 | | E(HARM)=0.000 E(CDIH)=7.233 E(NCS )=0.000 E(NOE )=62.234 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16713.649 E(kin)=2191.098 temperature=125.375 | | Etotal =-18904.747 grad(E)=17.925 E(BOND)=1192.342 E(ANGL)=719.646 | | E(DIHE)=2845.362 E(IMPR)=159.642 E(VDW )=1453.238 E(ELEC)=-25342.861 | | E(HARM)=0.000 E(CDIH)=8.248 E(NCS )=0.000 E(NOE )=59.636 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.291 E(kin)=15.845 temperature=0.907 | | Etotal =22.091 grad(E)=0.161 E(BOND)=26.583 E(ANGL)=14.155 | | E(DIHE)=3.215 E(IMPR)=5.660 E(VDW )=34.521 E(ELEC)=51.002 | | E(HARM)=0.000 E(CDIH)=1.469 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16601.835 E(kin)=2217.689 temperature=126.897 | | Etotal =-18819.524 grad(E)=18.155 E(BOND)=1207.664 E(ANGL)=737.141 | | E(DIHE)=2843.957 E(IMPR)=166.659 E(VDW )=1461.154 E(ELEC)=-25303.929 | | E(HARM)=0.000 E(CDIH)=8.398 E(NCS )=0.000 E(NOE )=59.432 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.995 E(kin)=36.624 temperature=2.096 | | Etotal =124.892 grad(E)=0.385 E(BOND)=31.779 E(ANGL)=28.170 | | E(DIHE)=3.545 E(IMPR)=9.576 E(VDW )=38.127 E(ELEC)=64.198 | | E(HARM)=0.000 E(CDIH)=1.838 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 | ------------------------------------------------------------------------------- NBONDS: found 761541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16776.917 E(kin)=2205.879 temperature=126.221 | | Etotal =-18982.796 grad(E)=17.483 E(BOND)=1134.571 E(ANGL)=692.972 | | E(DIHE)=2824.701 E(IMPR)=167.273 E(VDW )=1553.804 E(ELEC)=-25420.628 | | E(HARM)=0.000 E(CDIH)=7.236 E(NCS )=0.000 E(NOE )=57.276 | | 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)=-16770.200 E(kin)=2188.273 temperature=125.213 | | Etotal =-18958.473 grad(E)=17.813 E(BOND)=1193.149 E(ANGL)=719.340 | | E(DIHE)=2829.339 E(IMPR)=163.499 E(VDW )=1504.424 E(ELEC)=-25438.786 | | E(HARM)=0.000 E(CDIH)=7.759 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.569 E(kin)=15.170 temperature=0.868 | | Etotal =16.658 grad(E)=0.192 E(BOND)=22.227 E(ANGL)=13.660 | | E(DIHE)=6.707 E(IMPR)=4.267 E(VDW )=21.236 E(ELEC)=29.382 | | E(HARM)=0.000 E(CDIH)=1.151 E(NCS )=0.000 E(NOE )=3.328 | | 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)=-16657.957 E(kin)=2207.883 temperature=126.335 | | Etotal =-18865.840 grad(E)=18.041 E(BOND)=1202.825 E(ANGL)=731.207 | | E(DIHE)=2839.085 E(IMPR)=165.606 E(VDW )=1475.577 E(ELEC)=-25348.881 | | E(HARM)=0.000 E(CDIH)=8.185 E(NCS )=0.000 E(NOE )=60.556 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.439 E(kin)=34.106 temperature=1.952 | | Etotal =121.579 grad(E)=0.370 E(BOND)=29.745 E(ANGL)=25.723 | | E(DIHE)=8.418 E(IMPR)=8.332 E(VDW )=39.185 E(ELEC)=84.124 | | E(HARM)=0.000 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=4.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16792.160 E(kin)=2183.014 temperature=124.912 | | Etotal =-18975.174 grad(E)=18.052 E(BOND)=1165.880 E(ANGL)=722.998 | | E(DIHE)=2840.706 E(IMPR)=162.146 E(VDW )=1569.252 E(ELEC)=-25507.747 | | E(HARM)=0.000 E(CDIH)=11.698 E(NCS )=0.000 E(NOE )=59.893 | | 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)=-16785.438 E(kin)=2186.681 temperature=125.122 | | Etotal =-18972.120 grad(E)=17.817 E(BOND)=1191.698 E(ANGL)=719.099 | | E(DIHE)=2834.410 E(IMPR)=164.496 E(VDW )=1559.385 E(ELEC)=-25509.100 | | E(HARM)=0.000 E(CDIH)=9.369 E(NCS )=0.000 E(NOE )=58.523 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.272 E(kin)=14.542 temperature=0.832 | | Etotal =16.823 grad(E)=0.133 E(BOND)=21.974 E(ANGL)=13.391 | | E(DIHE)=6.011 E(IMPR)=6.516 E(VDW )=10.486 E(ELEC)=31.381 | | E(HARM)=0.000 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=2.180 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16689.827 E(kin)=2202.583 temperature=126.032 | | Etotal =-18892.410 grad(E)=17.985 E(BOND)=1200.044 E(ANGL)=728.180 | | E(DIHE)=2837.916 E(IMPR)=165.328 E(VDW )=1496.529 E(ELEC)=-25388.936 | | E(HARM)=0.000 E(CDIH)=8.481 E(NCS )=0.000 E(NOE )=60.048 | | 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 200 steps ----------------------- | E(kin)+E(total)=139.202 E(kin)=31.774 temperature=1.818 | | Etotal =115.216 grad(E)=0.341 E(BOND)=28.417 E(ANGL)=23.845 | | E(DIHE)=8.141 E(IMPR)=7.932 E(VDW )=49.961 E(ELEC)=101.818 | | E(HARM)=0.000 E(CDIH)=1.634 E(NCS )=0.000 E(NOE )=3.749 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 velocity [A/ps] : -0.01112 0.00331 0.01263 ang. mom. [amu A/ps] :-100290.46751 -27327.81177 -6859.39490 kin. ener. [Kcal/mol] : 0.10305 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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)=-17226.870 E(kin)=1725.173 temperature=98.715 | | Etotal =-18952.044 grad(E)=18.181 E(BOND)=1165.880 E(ANGL)=746.128 | | E(DIHE)=2840.706 E(IMPR)=162.146 E(VDW )=1569.252 E(ELEC)=-25507.747 | | E(HARM)=0.000 E(CDIH)=11.698 E(NCS )=0.000 E(NOE )=59.893 | | 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 764622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17683.703 E(kin)=1771.354 temperature=101.357 | | Etotal =-19455.057 grad(E)=16.298 E(BOND)=1087.189 E(ANGL)=627.516 | | E(DIHE)=2833.235 E(IMPR)=145.340 E(VDW )=1607.589 E(ELEC)=-25825.707 | | E(HARM)=0.000 E(CDIH)=7.429 E(NCS )=0.000 E(NOE )=62.353 | | 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)=-17506.364 E(kin)=1803.906 temperature=103.220 | | Etotal =-19310.271 grad(E)=16.681 E(BOND)=1125.833 E(ANGL)=647.119 | | E(DIHE)=2836.007 E(IMPR)=149.641 E(VDW )=1582.682 E(ELEC)=-25721.185 | | E(HARM)=0.000 E(CDIH)=8.527 E(NCS )=0.000 E(NOE )=61.106 | | 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)=144.073 E(kin)=30.106 temperature=1.723 | | Etotal =124.391 grad(E)=0.419 E(BOND)=25.825 E(ANGL)=22.700 | | E(DIHE)=4.371 E(IMPR)=5.519 E(VDW )=11.140 E(ELEC)=92.348 | | E(HARM)=0.000 E(CDIH)=1.245 E(NCS )=0.000 E(NOE )=1.240 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 764428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17735.427 E(kin)=1755.727 temperature=100.463 | | Etotal =-19491.154 grad(E)=16.114 E(BOND)=1091.721 E(ANGL)=603.276 | | E(DIHE)=2848.350 E(IMPR)=135.401 E(VDW )=1613.595 E(ELEC)=-25853.010 | | E(HARM)=0.000 E(CDIH)=10.210 E(NCS )=0.000 E(NOE )=59.303 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17710.557 E(kin)=1753.315 temperature=100.325 | | Etotal =-19463.872 grad(E)=16.214 E(BOND)=1102.522 E(ANGL)=621.040 | | E(DIHE)=2839.929 E(IMPR)=141.767 E(VDW )=1608.323 E(ELEC)=-25844.949 | | E(HARM)=0.000 E(CDIH)=7.205 E(NCS )=0.000 E(NOE )=60.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.992 E(kin)=13.672 temperature=0.782 | | Etotal =22.535 grad(E)=0.216 E(BOND)=19.189 E(ANGL)=13.560 | | E(DIHE)=5.114 E(IMPR)=5.239 E(VDW )=9.787 E(ELEC)=19.479 | | E(HARM)=0.000 E(CDIH)=1.001 E(NCS )=0.000 E(NOE )=1.843 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17608.461 E(kin)=1778.611 temperature=101.772 | | Etotal =-19387.071 grad(E)=16.447 E(BOND)=1114.177 E(ANGL)=634.080 | | E(DIHE)=2837.968 E(IMPR)=145.704 E(VDW )=1595.502 E(ELEC)=-25783.067 | | E(HARM)=0.000 E(CDIH)=7.866 E(NCS )=0.000 E(NOE )=60.699 | | 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 100 steps ----------------------- | E(kin)+E(total)=144.729 E(kin)=34.446 temperature=1.971 | | Etotal =117.851 grad(E)=0.407 E(BOND)=25.562 E(ANGL)=22.795 | | E(DIHE)=5.146 E(IMPR)=6.667 E(VDW )=16.562 E(ELEC)=91.012 | | E(HARM)=0.000 E(CDIH)=1.309 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 764281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17727.268 E(kin)=1772.251 temperature=101.409 | | Etotal =-19499.519 grad(E)=16.046 E(BOND)=1067.688 E(ANGL)=606.896 | | E(DIHE)=2842.475 E(IMPR)=150.434 E(VDW )=1537.573 E(ELEC)=-25766.360 | | E(HARM)=0.000 E(CDIH)=7.669 E(NCS )=0.000 E(NOE )=54.105 | | 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)=-17734.816 E(kin)=1747.080 temperature=99.968 | | Etotal =-19481.896 grad(E)=16.161 E(BOND)=1095.195 E(ANGL)=612.312 | | E(DIHE)=2845.441 E(IMPR)=138.038 E(VDW )=1577.382 E(ELEC)=-25816.593 | | E(HARM)=0.000 E(CDIH)=7.836 E(NCS )=0.000 E(NOE )=58.492 | | 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 50 steps ----------------------- | E(kin)+E(total)=7.275 E(kin)=12.615 temperature=0.722 | | Etotal =14.110 grad(E)=0.156 E(BOND)=20.524 E(ANGL)=11.889 | | E(DIHE)=2.161 E(IMPR)=5.885 E(VDW )=16.359 E(ELEC)=29.058 | | E(HARM)=0.000 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=1.935 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17650.579 E(kin)=1768.101 temperature=101.171 | | Etotal =-19418.680 grad(E)=16.352 E(BOND)=1107.850 E(ANGL)=626.824 | | E(DIHE)=2840.459 E(IMPR)=143.149 E(VDW )=1589.462 E(ELEC)=-25794.242 | | E(HARM)=0.000 E(CDIH)=7.856 E(NCS )=0.000 E(NOE )=59.963 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.400 E(kin)=32.634 temperature=1.867 | | Etotal =106.413 grad(E)=0.370 E(BOND)=25.615 E(ANGL)=22.334 | | E(DIHE)=5.623 E(IMPR)=7.365 E(VDW )=18.575 E(ELEC)=77.803 | | E(HARM)=0.000 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=2.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17735.024 E(kin)=1751.775 temperature=100.237 | | Etotal =-19486.800 grad(E)=16.088 E(BOND)=1082.240 E(ANGL)=602.957 | | E(DIHE)=2832.646 E(IMPR)=145.485 E(VDW )=1598.114 E(ELEC)=-25818.625 | | E(HARM)=0.000 E(CDIH)=7.844 E(NCS )=0.000 E(NOE )=62.539 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17738.293 E(kin)=1748.006 temperature=100.021 | | Etotal =-19486.299 grad(E)=16.159 E(BOND)=1097.625 E(ANGL)=616.439 | | E(DIHE)=2836.235 E(IMPR)=142.498 E(VDW )=1550.883 E(ELEC)=-25795.473 | | E(HARM)=0.000 E(CDIH)=7.667 E(NCS )=0.000 E(NOE )=57.827 | | 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)=4.894 E(kin)=8.278 temperature=0.474 | | Etotal =8.731 grad(E)=0.088 E(BOND)=14.629 E(ANGL)=13.308 | | E(DIHE)=2.969 E(IMPR)=4.868 E(VDW )=23.035 E(ELEC)=27.881 | | E(HARM)=0.000 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=2.643 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17672.507 E(kin)=1763.077 temperature=100.884 | | Etotal =-19435.584 grad(E)=16.304 E(BOND)=1105.294 E(ANGL)=624.227 | | E(DIHE)=2839.403 E(IMPR)=142.986 E(VDW )=1579.817 E(ELEC)=-25794.550 | | E(HARM)=0.000 E(CDIH)=7.809 E(NCS )=0.000 E(NOE )=59.429 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.814 E(kin)=29.859 temperature=1.709 | | Etotal =96.794 grad(E)=0.334 E(BOND)=23.774 E(ANGL)=20.943 | | E(DIHE)=5.410 E(IMPR)=6.832 E(VDW )=25.894 E(ELEC)=68.809 | | E(HARM)=0.000 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=2.380 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 velocity [A/ps] : -0.01681 0.01414 -0.01755 ang. mom. [amu A/ps] : 64704.89284 -35542.24200 35785.65403 kin. ener. [Kcal/mol] : 0.27695 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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)=-18175.070 E(kin)=1311.729 temperature=75.057 | | Etotal =-19486.800 grad(E)=16.088 E(BOND)=1082.240 E(ANGL)=602.957 | | E(DIHE)=2832.646 E(IMPR)=145.485 E(VDW )=1598.114 E(ELEC)=-25818.625 | | E(HARM)=0.000 E(CDIH)=7.844 E(NCS )=0.000 E(NOE )=62.539 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 766322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18636.067 E(kin)=1323.084 temperature=75.707 | | Etotal =-19959.152 grad(E)=13.979 E(BOND)=968.034 E(ANGL)=525.537 | | E(DIHE)=2838.096 E(IMPR)=122.216 E(VDW )=1588.948 E(ELEC)=-26059.729 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=51.423 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18474.087 E(kin)=1366.705 temperature=78.203 | | Etotal =-19840.793 grad(E)=14.293 E(BOND)=1011.418 E(ANGL)=537.421 | | E(DIHE)=2833.585 E(IMPR)=123.949 E(VDW )=1555.420 E(ELEC)=-25965.543 | | E(HARM)=0.000 E(CDIH)=6.641 E(NCS )=0.000 E(NOE )=56.315 | | 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)=141.015 E(kin)=34.759 temperature=1.989 | | Etotal =114.003 grad(E)=0.459 E(BOND)=23.592 E(ANGL)=23.892 | | E(DIHE)=3.830 E(IMPR)=4.665 E(VDW )=23.280 E(ELEC)=67.525 | | E(HARM)=0.000 E(CDIH)=0.898 E(NCS )=0.000 E(NOE )=3.518 | | 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 767409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18705.003 E(kin)=1327.057 temperature=75.934 | | Etotal =-20032.060 grad(E)=13.432 E(BOND)=1001.098 E(ANGL)=508.549 | | E(DIHE)=2833.647 E(IMPR)=105.571 E(VDW )=1707.153 E(ELEC)=-26255.555 | | E(HARM)=0.000 E(CDIH)=9.367 E(NCS )=0.000 E(NOE )=58.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18677.813 E(kin)=1318.772 temperature=75.460 | | Etotal =-19996.585 grad(E)=13.770 E(BOND)=991.404 E(ANGL)=513.413 | | E(DIHE)=2838.569 E(IMPR)=115.424 E(VDW )=1638.458 E(ELEC)=-26157.221 | | E(HARM)=0.000 E(CDIH)=6.982 E(NCS )=0.000 E(NOE )=56.386 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.006 E(kin)=15.043 temperature=0.861 | | Etotal =23.189 grad(E)=0.269 E(BOND)=13.958 E(ANGL)=14.863 | | E(DIHE)=2.793 E(IMPR)=4.410 E(VDW )=34.087 E(ELEC)=54.525 | | E(HARM)=0.000 E(CDIH)=0.781 E(NCS )=0.000 E(NOE )=2.858 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18575.950 E(kin)=1342.739 temperature=76.832 | | Etotal =-19918.689 grad(E)=14.032 E(BOND)=1001.411 E(ANGL)=525.417 | | E(DIHE)=2836.077 E(IMPR)=119.687 E(VDW )=1596.939 E(ELEC)=-26061.382 | | E(HARM)=0.000 E(CDIH)=6.811 E(NCS )=0.000 E(NOE )=56.350 | | 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)=143.244 E(kin)=35.940 temperature=2.056 | | Etotal =113.292 grad(E)=0.458 E(BOND)=21.814 E(ANGL)=23.237 | | E(DIHE)=4.177 E(IMPR)=6.227 E(VDW )=50.752 E(ELEC)=113.804 | | E(HARM)=0.000 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=3.205 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 769017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18708.906 E(kin)=1344.046 temperature=76.907 | | Etotal =-20052.952 grad(E)=13.301 E(BOND)=983.232 E(ANGL)=509.509 | | E(DIHE)=2825.188 E(IMPR)=128.619 E(VDW )=1710.246 E(ELEC)=-26276.970 | | E(HARM)=0.000 E(CDIH)=8.062 E(NCS )=0.000 E(NOE )=59.162 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18716.679 E(kin)=1311.573 temperature=75.048 | | Etotal =-20028.252 grad(E)=13.676 E(BOND)=993.860 E(ANGL)=516.424 | | E(DIHE)=2828.829 E(IMPR)=120.430 E(VDW )=1717.828 E(ELEC)=-26271.858 | | E(HARM)=0.000 E(CDIH)=7.006 E(NCS )=0.000 E(NOE )=59.227 | | 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)=7.649 E(kin)=14.131 temperature=0.809 | | Etotal =15.389 grad(E)=0.222 E(BOND)=13.022 E(ANGL)=11.798 | | E(DIHE)=3.490 E(IMPR)=4.757 E(VDW )=8.670 E(ELEC)=19.549 | | E(HARM)=0.000 E(CDIH)=0.880 E(NCS )=0.000 E(NOE )=2.079 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18622.860 E(kin)=1332.350 temperature=76.237 | | Etotal =-19955.210 grad(E)=13.913 E(BOND)=998.894 E(ANGL)=522.420 | | E(DIHE)=2833.661 E(IMPR)=119.934 E(VDW )=1637.235 E(ELEC)=-26131.540 | | E(HARM)=0.000 E(CDIH)=6.876 E(NCS )=0.000 E(NOE )=57.309 | | 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 150 steps ----------------------- | E(kin)+E(total)=134.535 E(kin)=33.816 temperature=1.935 | | Etotal =106.317 grad(E)=0.430 E(BOND)=19.658 E(ANGL)=20.600 | | E(DIHE)=5.231 E(IMPR)=5.790 E(VDW )=70.639 E(ELEC)=136.404 | | E(HARM)=0.000 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=3.182 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 770226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18691.904 E(kin)=1299.981 temperature=74.385 | | Etotal =-19991.885 grad(E)=13.887 E(BOND)=999.284 E(ANGL)=523.249 | | E(DIHE)=2832.727 E(IMPR)=125.157 E(VDW )=1676.698 E(ELEC)=-26217.959 | | E(HARM)=0.000 E(CDIH)=9.833 E(NCS )=0.000 E(NOE )=59.127 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18708.388 E(kin)=1308.197 temperature=74.855 | | Etotal =-20016.585 grad(E)=13.704 E(BOND)=995.095 E(ANGL)=514.361 | | E(DIHE)=2833.016 E(IMPR)=120.557 E(VDW )=1701.661 E(ELEC)=-26246.362 | | E(HARM)=0.000 E(CDIH)=7.276 E(NCS )=0.000 E(NOE )=57.810 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.546 E(kin)=11.460 temperature=0.656 | | Etotal =14.501 grad(E)=0.156 E(BOND)=13.654 E(ANGL)=8.140 | | E(DIHE)=3.138 E(IMPR)=4.101 E(VDW )=16.101 E(ELEC)=25.492 | | E(HARM)=0.000 E(CDIH)=1.168 E(NCS )=0.000 E(NOE )=2.717 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18644.242 E(kin)=1326.312 temperature=75.892 | | Etotal =-19970.554 grad(E)=13.861 E(BOND)=997.944 E(ANGL)=520.405 | | E(DIHE)=2833.500 E(IMPR)=120.090 E(VDW )=1653.342 E(ELEC)=-26160.246 | | E(HARM)=0.000 E(CDIH)=6.976 E(NCS )=0.000 E(NOE )=57.435 | | E(COUP)=0.000 E(CARB)=0.000 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)=122.313 E(kin)=31.621 temperature=1.809 | | Etotal =96.105 grad(E)=0.391 E(BOND)=18.416 E(ANGL)=18.628 | | E(DIHE)=4.802 E(IMPR)=5.424 E(VDW )=67.716 E(ELEC)=128.798 | | E(HARM)=0.000 E(CDIH)=0.969 E(NCS )=0.000 E(NOE )=3.080 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 velocity [A/ps] : 0.01351 -0.00379 -0.00140 ang. mom. [amu A/ps] : -56496.16307 -52839.02973-118263.21553 kin. ener. [Kcal/mol] : 0.06970 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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)=-19128.043 E(kin)=863.842 temperature=49.429 | | Etotal =-19991.885 grad(E)=13.887 E(BOND)=999.284 E(ANGL)=523.249 | | E(DIHE)=2832.727 E(IMPR)=125.157 E(VDW )=1676.698 E(ELEC)=-26217.959 | | E(HARM)=0.000 E(CDIH)=9.833 E(NCS )=0.000 E(NOE )=59.127 | | 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 771681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19594.018 E(kin)=907.639 temperature=51.935 | | Etotal =-20501.657 grad(E)=11.181 E(BOND)=878.272 E(ANGL)=422.296 | | E(DIHE)=2819.307 E(IMPR)=98.136 E(VDW )=1694.636 E(ELEC)=-26476.077 | | E(HARM)=0.000 E(CDIH)=7.337 E(NCS )=0.000 E(NOE )=54.436 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19421.298 E(kin)=931.060 temperature=53.275 | | Etotal =-20352.358 grad(E)=11.847 E(BOND)=905.786 E(ANGL)=443.716 | | E(DIHE)=2827.084 E(IMPR)=103.347 E(VDW )=1660.307 E(ELEC)=-26355.883 | | E(HARM)=0.000 E(CDIH)=7.431 E(NCS )=0.000 E(NOE )=55.854 | | 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 50 steps ----------------------- | E(kin)+E(total)=143.000 E(kin)=32.585 temperature=1.865 | | Etotal =119.252 grad(E)=0.554 E(BOND)=18.756 E(ANGL)=20.999 | | E(DIHE)=4.772 E(IMPR)=5.440 E(VDW )=17.498 E(ELEC)=85.903 | | E(HARM)=0.000 E(CDIH)=1.026 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 | ------------------------------------------------------------------------------- NBONDS: found 771952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19652.894 E(kin)=880.117 temperature=50.360 | | Etotal =-20533.011 grad(E)=10.854 E(BOND)=887.726 E(ANGL)=407.212 | | E(DIHE)=2823.315 E(IMPR)=92.782 E(VDW )=1756.699 E(ELEC)=-26567.599 | | E(HARM)=0.000 E(CDIH)=7.175 E(NCS )=0.000 E(NOE )=59.680 | | 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)=-19637.431 E(kin)=880.119 temperature=50.361 | | Etotal =-20517.550 grad(E)=11.196 E(BOND)=884.483 E(ANGL)=420.573 | | E(DIHE)=2822.637 E(IMPR)=99.138 E(VDW )=1747.208 E(ELEC)=-26556.464 | | E(HARM)=0.000 E(CDIH)=6.555 E(NCS )=0.000 E(NOE )=58.320 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.168 E(kin)=14.249 temperature=0.815 | | Etotal =17.545 grad(E)=0.282 E(BOND)=10.265 E(ANGL)=9.712 | | E(DIHE)=1.883 E(IMPR)=4.032 E(VDW )=24.831 E(ELEC)=37.369 | | E(HARM)=0.000 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=2.560 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19529.365 E(kin)=905.589 temperature=51.818 | | Etotal =-20434.954 grad(E)=11.521 E(BOND)=895.134 E(ANGL)=432.145 | | E(DIHE)=2824.861 E(IMPR)=101.243 E(VDW )=1703.757 E(ELEC)=-26456.174 | | E(HARM)=0.000 E(CDIH)=6.993 E(NCS )=0.000 E(NOE )=57.087 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.437 E(kin)=35.793 temperature=2.048 | | Etotal =118.687 grad(E)=0.547 E(BOND)=18.494 E(ANGL)=20.039 | | E(DIHE)=4.255 E(IMPR)=5.230 E(VDW )=48.470 E(ELEC)=120.192 | | E(HARM)=0.000 E(CDIH)=1.011 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 772549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19646.985 E(kin)=890.792 temperature=50.971 | | Etotal =-20537.777 grad(E)=10.965 E(BOND)=868.358 E(ANGL)=408.516 | | E(DIHE)=2827.211 E(IMPR)=92.253 E(VDW )=1692.833 E(ELEC)=-26488.999 | | E(HARM)=0.000 E(CDIH)=5.893 E(NCS )=0.000 E(NOE )=56.158 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19651.591 E(kin)=873.524 temperature=49.983 | | Etotal =-20525.115 grad(E)=11.155 E(BOND)=882.370 E(ANGL)=419.167 | | E(DIHE)=2823.708 E(IMPR)=94.893 E(VDW )=1727.785 E(ELEC)=-26535.344 | | E(HARM)=0.000 E(CDIH)=6.579 E(NCS )=0.000 E(NOE )=55.727 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.459 E(kin)=9.960 temperature=0.570 | | Etotal =10.658 grad(E)=0.228 E(BOND)=8.244 E(ANGL)=8.581 | | E(DIHE)=1.837 E(IMPR)=2.855 E(VDW )=18.603 E(ELEC)=23.961 | | E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=3.021 | | E(COUP)=0.000 E(CARB)=0.000 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)=-19570.107 E(kin)=894.901 temperature=51.206 | | Etotal =-20465.008 grad(E)=11.399 E(BOND)=890.880 E(ANGL)=427.819 | | E(DIHE)=2824.477 E(IMPR)=99.126 E(VDW )=1711.767 E(ELEC)=-26482.564 | | E(HARM)=0.000 E(CDIH)=6.855 E(NCS )=0.000 E(NOE )=56.634 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.205 E(kin)=33.401 temperature=1.911 | | Etotal =105.997 grad(E)=0.497 E(BOND)=16.938 E(ANGL)=18.157 | | E(DIHE)=3.673 E(IMPR)=5.469 E(VDW )=42.543 E(ELEC)=105.901 | | E(HARM)=0.000 E(CDIH)=1.015 E(NCS )=0.000 E(NOE )=2.718 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 773747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19628.715 E(kin)=850.238 temperature=48.651 | | Etotal =-20478.953 grad(E)=11.653 E(BOND)=898.859 E(ANGL)=429.195 | | E(DIHE)=2815.553 E(IMPR)=103.544 E(VDW )=1743.640 E(ELEC)=-26537.718 | | E(HARM)=0.000 E(CDIH)=6.336 E(NCS )=0.000 E(NOE )=61.639 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19643.308 E(kin)=871.294 temperature=49.856 | | Etotal =-20514.602 grad(E)=11.185 E(BOND)=883.622 E(ANGL)=418.968 | | E(DIHE)=2822.526 E(IMPR)=98.027 E(VDW )=1705.885 E(ELEC)=-26506.079 | | E(HARM)=0.000 E(CDIH)=5.877 E(NCS )=0.000 E(NOE )=56.572 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.254 E(kin)=8.708 temperature=0.498 | | Etotal =12.998 grad(E)=0.176 E(BOND)=6.597 E(ANGL)=7.046 | | E(DIHE)=4.059 E(IMPR)=2.600 E(VDW )=15.432 E(ELEC)=11.314 | | E(HARM)=0.000 E(CDIH)=0.620 E(NCS )=0.000 E(NOE )=3.359 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19588.407 E(kin)=888.999 temperature=50.869 | | Etotal =-20477.406 grad(E)=11.346 E(BOND)=889.065 E(ANGL)=425.606 | | E(DIHE)=2823.989 E(IMPR)=98.851 E(VDW )=1710.296 E(ELEC)=-26488.443 | | E(HARM)=0.000 E(CDIH)=6.611 E(NCS )=0.000 E(NOE )=56.618 | | 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 200 steps ----------------------- | E(kin)+E(total)=120.540 E(kin)=30.987 temperature=1.773 | | Etotal =94.498 grad(E)=0.449 E(BOND)=15.360 E(ANGL)=16.564 | | E(DIHE)=3.866 E(IMPR)=4.935 E(VDW )=37.729 E(ELEC)=92.449 | | E(HARM)=0.000 E(CDIH)=1.024 E(NCS )=0.000 E(NOE )=2.891 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 velocity [A/ps] : -0.02101 0.01542 0.00342 ang. mom. [amu A/ps] : -62487.62201 6015.40769 -18980.76996 kin. ener. [Kcal/mol] : 0.24210 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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)=-20044.425 E(kin)=434.529 temperature=24.864 | | Etotal =-20478.953 grad(E)=11.653 E(BOND)=898.859 E(ANGL)=429.195 | | E(DIHE)=2815.553 E(IMPR)=103.544 E(VDW )=1743.640 E(ELEC)=-26537.718 | | E(HARM)=0.000 E(CDIH)=6.336 E(NCS )=0.000 E(NOE )=61.639 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20524.385 E(kin)=459.571 temperature=26.297 | | Etotal =-20983.956 grad(E)=8.001 E(BOND)=778.935 E(ANGL)=323.384 | | E(DIHE)=2822.876 E(IMPR)=80.564 E(VDW )=1763.377 E(ELEC)=-26811.750 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=53.993 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20349.573 E(kin)=495.491 temperature=28.352 | | Etotal =-20845.064 grad(E)=8.772 E(BOND)=801.040 E(ANGL)=350.131 | | E(DIHE)=2821.325 E(IMPR)=82.811 E(VDW )=1726.715 E(ELEC)=-26688.557 | | E(HARM)=0.000 E(CDIH)=6.191 E(NCS )=0.000 E(NOE )=55.280 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.946 E(kin)=33.134 temperature=1.896 | | Etotal =120.083 grad(E)=0.759 E(BOND)=19.864 E(ANGL)=22.013 | | E(DIHE)=2.216 E(IMPR)=4.493 E(VDW )=18.999 E(ELEC)=92.685 | | E(HARM)=0.000 E(CDIH)=0.612 E(NCS )=0.000 E(NOE )=2.262 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 774946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20590.465 E(kin)=438.843 temperature=25.111 | | Etotal =-21029.308 grad(E)=7.578 E(BOND)=781.304 E(ANGL)=315.441 | | E(DIHE)=2816.102 E(IMPR)=76.901 E(VDW )=1828.633 E(ELEC)=-26911.073 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=57.172 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20562.971 E(kin)=444.338 temperature=25.425 | | Etotal =-21007.309 grad(E)=7.878 E(BOND)=782.970 E(ANGL)=324.807 | | E(DIHE)=2819.815 E(IMPR)=76.557 E(VDW )=1815.783 E(ELEC)=-26888.040 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=54.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.878 E(kin)=9.977 temperature=0.571 | | Etotal =17.727 grad(E)=0.280 E(BOND)=10.584 E(ANGL)=7.321 | | E(DIHE)=2.172 E(IMPR)=2.577 E(VDW )=22.218 E(ELEC)=37.891 | | E(HARM)=0.000 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=2.270 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20456.272 E(kin)=469.915 temperature=26.889 | | Etotal =-20926.187 grad(E)=8.325 E(BOND)=792.005 E(ANGL)=337.469 | | E(DIHE)=2820.570 E(IMPR)=79.684 E(VDW )=1771.249 E(ELEC)=-26788.299 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=55.072 | | E(COUP)=0.000 E(CARB)=0.000 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)=148.920 E(kin)=35.396 temperature=2.025 | | Etotal =118.101 grad(E)=0.726 E(BOND)=18.301 E(ANGL)=20.722 | | E(DIHE)=2.321 E(IMPR)=4.816 E(VDW )=49.098 E(ELEC)=122.317 | | E(HARM)=0.000 E(CDIH)=0.642 E(NCS )=0.000 E(NOE )=2.275 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 775616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20585.407 E(kin)=442.004 temperature=25.292 | | Etotal =-21027.411 grad(E)=7.719 E(BOND)=769.469 E(ANGL)=317.578 | | E(DIHE)=2819.198 E(IMPR)=77.622 E(VDW )=1782.957 E(ELEC)=-26856.611 | | E(HARM)=0.000 E(CDIH)=7.241 E(NCS )=0.000 E(NOE )=55.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20587.928 E(kin)=436.524 temperature=24.978 | | Etotal =-21024.452 grad(E)=7.777 E(BOND)=780.102 E(ANGL)=323.403 | | E(DIHE)=2818.831 E(IMPR)=77.648 E(VDW )=1808.581 E(ELEC)=-26895.377 | | E(HARM)=0.000 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=56.138 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.981 E(kin)=6.886 temperature=0.394 | | Etotal =7.055 grad(E)=0.179 E(BOND)=9.483 E(ANGL)=5.111 | | E(DIHE)=0.920 E(IMPR)=1.597 E(VDW )=13.458 E(ELEC)=17.594 | | E(HARM)=0.000 E(CDIH)=0.635 E(NCS )=0.000 E(NOE )=1.252 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20500.157 E(kin)=458.784 temperature=26.252 | | Etotal =-20958.942 grad(E)=8.143 E(BOND)=788.037 E(ANGL)=332.781 | | E(DIHE)=2819.990 E(IMPR)=79.005 E(VDW )=1783.693 E(ELEC)=-26823.991 | | E(HARM)=0.000 E(CDIH)=6.116 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.521 E(kin)=33.148 temperature=1.897 | | Etotal =107.056 grad(E)=0.655 E(BOND)=16.875 E(ANGL)=18.411 | | E(DIHE)=2.132 E(IMPR)=4.151 E(VDW )=44.465 E(ELEC)=112.363 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=2.056 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 776437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20548.111 E(kin)=426.639 temperature=24.412 | | Etotal =-20974.750 grad(E)=8.107 E(BOND)=779.727 E(ANGL)=333.848 | | E(DIHE)=2822.537 E(IMPR)=77.087 E(VDW )=1726.892 E(ELEC)=-26779.858 | | E(HARM)=0.000 E(CDIH)=7.102 E(NCS )=0.000 E(NOE )=57.915 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20570.668 E(kin)=432.151 temperature=24.728 | | Etotal =-21002.819 grad(E)=7.852 E(BOND)=779.353 E(ANGL)=322.900 | | E(DIHE)=2819.536 E(IMPR)=78.103 E(VDW )=1738.702 E(ELEC)=-26803.273 | | E(HARM)=0.000 E(CDIH)=6.736 E(NCS )=0.000 E(NOE )=55.125 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.313 E(kin)=4.489 temperature=0.257 | | Etotal =13.447 grad(E)=0.108 E(BOND)=9.095 E(ANGL)=4.973 | | E(DIHE)=1.252 E(IMPR)=1.347 E(VDW )=19.685 E(ELEC)=28.134 | | E(HARM)=0.000 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=0.974 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20517.785 E(kin)=452.126 temperature=25.871 | | Etotal =-20969.911 grad(E)=8.070 E(BOND)=785.866 E(ANGL)=330.310 | | E(DIHE)=2819.877 E(IMPR)=78.780 E(VDW )=1772.445 E(ELEC)=-26818.812 | | E(HARM)=0.000 E(CDIH)=6.271 E(NCS )=0.000 E(NOE )=55.352 | | E(COUP)=0.000 E(CARB)=0.000 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)=122.240 E(kin)=31.019 temperature=1.775 | | Etotal =94.878 grad(E)=0.583 E(BOND)=15.760 E(ANGL)=16.694 | | E(DIHE)=1.959 E(IMPR)=3.679 E(VDW )=44.264 E(ELEC)=98.729 | | E(HARM)=0.000 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=1.850 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81502 -25.54604 29.56301 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= 17589 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20974.750 grad(E)=8.107 E(BOND)=779.727 E(ANGL)=333.848 | | E(DIHE)=2822.537 E(IMPR)=77.087 E(VDW )=1726.892 E(ELEC)=-26779.858 | | E(HARM)=0.000 E(CDIH)=7.102 E(NCS )=0.000 E(NOE )=57.915 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20982.737 grad(E)=7.868 E(BOND)=775.876 E(ANGL)=330.354 | | E(DIHE)=2822.486 E(IMPR)=76.495 E(VDW )=1726.791 E(ELEC)=-26779.698 | | E(HARM)=0.000 E(CDIH)=7.059 E(NCS )=0.000 E(NOE )=57.899 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21043.858 grad(E)=5.843 E(BOND)=745.538 E(ANGL)=304.058 | | E(DIHE)=2822.067 E(IMPR)=72.295 E(VDW )=1725.957 E(ELEC)=-26778.259 | | E(HARM)=0.000 E(CDIH)=6.723 E(NCS )=0.000 E(NOE )=57.763 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21112.110 grad(E)=4.116 E(BOND)=702.716 E(ANGL)=279.170 | | E(DIHE)=2821.325 E(IMPR)=71.023 E(VDW )=1724.390 E(ELEC)=-26774.457 | | E(HARM)=0.000 E(CDIH)=6.294 E(NCS )=0.000 E(NOE )=57.430 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21141.313 grad(E)=5.273 E(BOND)=681.849 E(ANGL)=270.661 | | E(DIHE)=2820.864 E(IMPR)=76.644 E(VDW )=1722.416 E(ELEC)=-26777.306 | | E(HARM)=0.000 E(CDIH)=6.447 E(NCS )=0.000 E(NOE )=57.112 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-21142.236 grad(E)=4.447 E(BOND)=683.752 E(ANGL)=271.599 | | E(DIHE)=2820.912 E(IMPR)=72.121 E(VDW )=1722.686 E(ELEC)=-26776.882 | | E(HARM)=0.000 E(CDIH)=6.418 E(NCS )=0.000 E(NOE )=57.157 | | E(COUP)=0.000 E(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 =-21173.309 grad(E)=2.634 E(BOND)=676.553 E(ANGL)=263.821 | | E(DIHE)=2820.515 E(IMPR)=64.891 E(VDW )=1720.412 E(ELEC)=-26783.026 | | E(HARM)=0.000 E(CDIH)=6.693 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21173.339 grad(E)=2.715 E(BOND)=676.706 E(ANGL)=263.727 | | E(DIHE)=2820.505 E(IMPR)=65.072 E(VDW )=1720.347 E(ELEC)=-26783.224 | | E(HARM)=0.000 E(CDIH)=6.704 E(NCS )=0.000 E(NOE )=56.823 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21185.878 grad(E)=2.434 E(BOND)=675.364 E(ANGL)=260.350 | | E(DIHE)=2820.401 E(IMPR)=63.430 E(VDW )=1718.883 E(ELEC)=-26787.610 | | E(HARM)=0.000 E(CDIH)=6.614 E(NCS )=0.000 E(NOE )=56.690 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21185.962 grad(E)=2.639 E(BOND)=675.414 E(ANGL)=260.155 | | E(DIHE)=2820.404 E(IMPR)=64.019 E(VDW )=1718.759 E(ELEC)=-26788.000 | | E(HARM)=0.000 E(CDIH)=6.608 E(NCS )=0.000 E(NOE )=56.679 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21199.871 grad(E)=2.451 E(BOND)=673.840 E(ANGL)=256.416 | | E(DIHE)=2820.326 E(IMPR)=63.410 E(VDW )=1716.504 E(ELEC)=-26793.393 | | E(HARM)=0.000 E(CDIH)=6.494 E(NCS )=0.000 E(NOE )=56.532 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21200.264 grad(E)=2.891 E(BOND)=674.105 E(ANGL)=255.989 | | E(DIHE)=2820.321 E(IMPR)=64.711 E(VDW )=1716.082 E(ELEC)=-26794.464 | | E(HARM)=0.000 E(CDIH)=6.483 E(NCS )=0.000 E(NOE )=56.508 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21216.935 grad(E)=2.205 E(BOND)=674.541 E(ANGL)=252.601 | | E(DIHE)=2819.889 E(IMPR)=61.909 E(VDW )=1712.954 E(ELEC)=-26801.599 | | E(HARM)=0.000 E(CDIH)=6.436 E(NCS )=0.000 E(NOE )=56.333 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-21217.405 grad(E)=2.579 E(BOND)=675.366 E(ANGL)=252.377 | | E(DIHE)=2819.835 E(IMPR)=62.902 E(VDW )=1712.388 E(ELEC)=-26803.009 | | E(HARM)=0.000 E(CDIH)=6.430 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21228.882 grad(E)=2.883 E(BOND)=676.223 E(ANGL)=249.475 | | E(DIHE)=2819.635 E(IMPR)=64.726 E(VDW )=1709.536 E(ELEC)=-26811.088 | | E(HARM)=0.000 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=56.107 | | E(COUP)=0.000 E(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 =-21229.178 grad(E)=2.464 E(BOND)=675.735 E(ANGL)=249.633 | | E(DIHE)=2819.655 E(IMPR)=63.277 E(VDW )=1709.894 E(ELEC)=-26809.988 | | E(HARM)=0.000 E(CDIH)=6.486 E(NCS )=0.000 E(NOE )=56.130 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21243.768 grad(E)=1.786 E(BOND)=676.025 E(ANGL)=246.934 | | E(DIHE)=2819.448 E(IMPR)=61.193 E(VDW )=1707.663 E(ELEC)=-26817.485 | | E(HARM)=0.000 E(CDIH)=6.542 E(NCS )=0.000 E(NOE )=55.911 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21245.905 grad(E)=2.417 E(BOND)=678.054 E(ANGL)=246.539 | | E(DIHE)=2819.417 E(IMPR)=62.711 E(VDW )=1706.602 E(ELEC)=-26821.629 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=55.807 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21265.554 grad(E)=1.891 E(BOND)=677.506 E(ANGL)=244.984 | | E(DIHE)=2818.748 E(IMPR)=62.473 E(VDW )=1704.093 E(ELEC)=-26835.112 | | E(HARM)=0.000 E(CDIH)=6.282 E(NCS )=0.000 E(NOE )=55.472 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21266.562 grad(E)=2.329 E(BOND)=678.873 E(ANGL)=245.806 | | E(DIHE)=2818.611 E(IMPR)=63.839 E(VDW )=1703.579 E(ELEC)=-26838.908 | | E(HARM)=0.000 E(CDIH)=6.245 E(NCS )=0.000 E(NOE )=55.392 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-21273.662 grad(E)=4.522 E(BOND)=679.379 E(ANGL)=246.675 | | E(DIHE)=2818.205 E(IMPR)=72.246 E(VDW )=1702.240 E(ELEC)=-26853.485 | | E(HARM)=0.000 E(CDIH)=5.901 E(NCS )=0.000 E(NOE )=55.177 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-21278.326 grad(E)=2.626 E(BOND)=677.419 E(ANGL)=245.552 | | E(DIHE)=2818.332 E(IMPR)=64.441 E(VDW )=1702.549 E(ELEC)=-26847.877 | | E(HARM)=0.000 E(CDIH)=6.009 E(NCS )=0.000 E(NOE )=55.249 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21287.166 grad(E)=2.266 E(BOND)=678.089 E(ANGL)=245.314 | | E(DIHE)=2818.102 E(IMPR)=63.698 E(VDW )=1702.172 E(ELEC)=-26855.634 | | E(HARM)=0.000 E(CDIH)=5.952 E(NCS )=0.000 E(NOE )=55.142 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21287.748 grad(E)=1.737 E(BOND)=677.363 E(ANGL)=245.056 | | E(DIHE)=2818.140 E(IMPR)=62.493 E(VDW )=1702.188 E(ELEC)=-26854.096 | | E(HARM)=0.000 E(CDIH)=5.947 E(NCS )=0.000 E(NOE )=55.161 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21293.635 grad(E)=1.261 E(BOND)=676.316 E(ANGL)=243.717 | | E(DIHE)=2818.214 E(IMPR)=61.246 E(VDW )=1702.166 E(ELEC)=-26856.361 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=55.095 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21294.952 grad(E)=1.780 E(BOND)=676.319 E(ANGL)=243.199 | | E(DIHE)=2818.292 E(IMPR)=62.021 E(VDW )=1702.219 E(ELEC)=-26858.046 | | E(HARM)=0.000 E(CDIH)=5.995 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= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21300.765 grad(E)=2.587 E(BOND)=675.771 E(ANGL)=241.554 | | E(DIHE)=2818.190 E(IMPR)=63.637 E(VDW )=1702.501 E(ELEC)=-26863.310 | | E(HARM)=0.000 E(CDIH)=5.972 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21300.990 grad(E)=2.149 E(BOND)=675.670 E(ANGL)=241.690 | | E(DIHE)=2818.202 E(IMPR)=62.563 E(VDW )=1702.431 E(ELEC)=-26862.459 | | E(HARM)=0.000 E(CDIH)=5.972 E(NCS )=0.000 E(NOE )=54.940 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-21309.293 grad(E)=1.380 E(BOND)=675.124 E(ANGL)=240.855 | | E(DIHE)=2817.898 E(IMPR)=61.127 E(VDW )=1702.786 E(ELEC)=-26867.872 | | E(HARM)=0.000 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=54.863 | | E(COUP)=0.000 E(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 =-21310.652 grad(E)=1.792 E(BOND)=675.671 E(ANGL)=241.004 | | E(DIHE)=2817.743 E(IMPR)=62.170 E(VDW )=1703.129 E(ELEC)=-26871.113 | | E(HARM)=0.000 E(CDIH)=5.918 E(NCS )=0.000 E(NOE )=54.827 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21319.246 grad(E)=1.261 E(BOND)=674.374 E(ANGL)=240.846 | | E(DIHE)=2817.549 E(IMPR)=61.268 E(VDW )=1703.901 E(ELEC)=-26877.954 | | E(HARM)=0.000 E(CDIH)=5.890 E(NCS )=0.000 E(NOE )=54.881 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21319.977 grad(E)=1.607 E(BOND)=674.774 E(ANGL)=241.279 | | E(DIHE)=2817.494 E(IMPR)=61.976 E(VDW )=1704.301 E(ELEC)=-26880.609 | | E(HARM)=0.000 E(CDIH)=5.897 E(NCS )=0.000 E(NOE )=54.910 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-21322.481 grad(E)=2.718 E(BOND)=675.420 E(ANGL)=241.390 | | E(DIHE)=2817.235 E(IMPR)=64.608 E(VDW )=1705.666 E(ELEC)=-26887.820 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=55.042 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21324.476 grad(E)=1.501 E(BOND)=674.527 E(ANGL)=241.017 | | E(DIHE)=2817.323 E(IMPR)=61.624 E(VDW )=1705.061 E(ELEC)=-26884.943 | | E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=54.984 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21329.211 grad(E)=1.180 E(BOND)=674.045 E(ANGL)=240.101 | | E(DIHE)=2817.173 E(IMPR)=60.866 E(VDW )=1705.813 E(ELEC)=-26888.150 | | E(HARM)=0.000 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=55.026 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-21329.415 grad(E)=1.432 E(BOND)=674.151 E(ANGL)=240.044 | | E(DIHE)=2817.142 E(IMPR)=61.229 E(VDW )=1706.029 E(ELEC)=-26888.967 | | E(HARM)=0.000 E(CDIH)=5.918 E(NCS )=0.000 E(NOE )=55.038 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21334.938 grad(E)=1.451 E(BOND)=673.799 E(ANGL)=239.447 | | E(DIHE)=2816.936 E(IMPR)=61.061 E(VDW )=1707.073 E(ELEC)=-26894.147 | | E(HARM)=0.000 E(CDIH)=5.818 E(NCS )=0.000 E(NOE )=55.074 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21335.254 grad(E)=1.840 E(BOND)=673.994 E(ANGL)=239.486 | | E(DIHE)=2816.887 E(IMPR)=61.779 E(VDW )=1707.431 E(ELEC)=-26895.712 | | E(HARM)=0.000 E(CDIH)=5.792 E(NCS )=0.000 E(NOE )=55.088 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21340.842 grad(E)=1.507 E(BOND)=675.196 E(ANGL)=239.979 | | E(DIHE)=2816.616 E(IMPR)=61.355 E(VDW )=1709.220 E(ELEC)=-26904.134 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=55.158 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-21340.852 grad(E)=1.443 E(BOND)=675.099 E(ANGL)=239.925 | | E(DIHE)=2816.626 E(IMPR)=61.225 E(VDW )=1709.138 E(ELEC)=-26903.788 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=55.155 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21345.709 grad(E)=1.097 E(BOND)=675.382 E(ANGL)=239.850 | | E(DIHE)=2816.339 E(IMPR)=60.829 E(VDW )=1710.245 E(ELEC)=-26909.461 | | E(HARM)=0.000 E(CDIH)=5.912 E(NCS )=0.000 E(NOE )=55.195 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21346.696 grad(E)=1.566 E(BOND)=676.276 E(ANGL)=240.224 | | E(DIHE)=2816.177 E(IMPR)=61.678 E(VDW )=1711.100 E(ELEC)=-26913.406 | | E(HARM)=0.000 E(CDIH)=6.027 E(NCS )=0.000 E(NOE )=55.228 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-21349.210 grad(E)=2.602 E(BOND)=677.436 E(ANGL)=240.267 | | E(DIHE)=2815.993 E(IMPR)=63.779 E(VDW )=1713.324 E(ELEC)=-26921.367 | | E(HARM)=0.000 E(CDIH)=6.156 E(NCS )=0.000 E(NOE )=55.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-21350.419 grad(E)=1.558 E(BOND)=676.680 E(ANGL)=240.031 | | E(DIHE)=2816.051 E(IMPR)=61.526 E(VDW )=1712.468 E(ELEC)=-26918.487 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=55.209 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21354.907 grad(E)=1.064 E(BOND)=676.381 E(ANGL)=239.217 | | E(DIHE)=2816.117 E(IMPR)=60.757 E(VDW )=1713.979 E(ELEC)=-26922.485 | | E(HARM)=0.000 E(CDIH)=6.035 E(NCS )=0.000 E(NOE )=55.091 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21355.132 grad(E)=1.290 E(BOND)=676.566 E(ANGL)=239.145 | | E(DIHE)=2816.155 E(IMPR)=61.084 E(VDW )=1714.433 E(ELEC)=-26923.596 | | E(HARM)=0.000 E(CDIH)=6.021 E(NCS )=0.000 E(NOE )=55.060 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21359.544 grad(E)=0.880 E(BOND)=676.173 E(ANGL)=238.310 | | E(DIHE)=2815.834 E(IMPR)=60.412 E(VDW )=1715.991 E(ELEC)=-26926.993 | | E(HARM)=0.000 E(CDIH)=5.910 E(NCS )=0.000 E(NOE )=54.819 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-21360.220 grad(E)=1.170 E(BOND)=676.544 E(ANGL)=238.184 | | E(DIHE)=2815.679 E(IMPR)=60.807 E(VDW )=1716.949 E(ELEC)=-26928.929 | | E(HARM)=0.000 E(CDIH)=5.859 E(NCS )=0.000 E(NOE )=54.686 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21363.591 grad(E)=1.782 E(BOND)=677.000 E(ANGL)=238.556 | | E(DIHE)=2815.170 E(IMPR)=61.738 E(VDW )=1719.276 E(ELEC)=-26935.585 | | E(HARM)=0.000 E(CDIH)=5.919 E(NCS )=0.000 E(NOE )=54.333 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-21363.724 grad(E)=1.480 E(BOND)=676.774 E(ANGL)=238.391 | | E(DIHE)=2815.249 E(IMPR)=61.191 E(VDW )=1718.879 E(ELEC)=-26934.503 | | E(HARM)=0.000 E(CDIH)=5.907 E(NCS )=0.000 E(NOE )=54.390 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21367.165 grad(E)=1.225 E(BOND)=677.329 E(ANGL)=239.171 | | E(DIHE)=2815.080 E(IMPR)=60.581 E(VDW )=1720.997 E(ELEC)=-26940.391 | | E(HARM)=0.000 E(CDIH)=5.946 E(NCS )=0.000 E(NOE )=54.122 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-21367.166 grad(E)=1.204 E(BOND)=677.307 E(ANGL)=239.148 | | E(DIHE)=2815.082 E(IMPR)=60.554 E(VDW )=1720.958 E(ELEC)=-26940.287 | | E(HARM)=0.000 E(CDIH)=5.946 E(NCS )=0.000 E(NOE )=54.127 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21370.677 grad(E)=0.850 E(BOND)=676.354 E(ANGL)=238.655 | | E(DIHE)=2815.048 E(IMPR)=60.240 E(VDW )=1722.434 E(ELEC)=-26943.247 | | E(HARM)=0.000 E(CDIH)=5.840 E(NCS )=0.000 E(NOE )=53.999 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-21372.139 grad(E)=1.191 E(BOND)=676.126 E(ANGL)=238.675 | | E(DIHE)=2815.034 E(IMPR)=60.878 E(VDW )=1724.291 E(ELEC)=-26946.738 | | E(HARM)=0.000 E(CDIH)=5.739 E(NCS )=0.000 E(NOE )=53.856 | | 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= 55 ------ stepsize= 0.0004 ----------------------- | Etotal =-21373.345 grad(E)=2.416 E(BOND)=675.562 E(ANGL)=237.436 | | E(DIHE)=2814.567 E(IMPR)=63.553 E(VDW )=1728.043 E(ELEC)=-26951.989 | | E(HARM)=0.000 E(CDIH)=5.745 E(NCS )=0.000 E(NOE )=53.738 | | 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= 56 ------ stepsize= -0.0002 ----------------------- | Etotal =-21374.918 grad(E)=1.281 E(BOND)=675.397 E(ANGL)=237.714 | | E(DIHE)=2814.756 E(IMPR)=61.050 E(VDW )=1726.383 E(ELEC)=-26949.740 | | E(HARM)=0.000 E(CDIH)=5.737 E(NCS )=0.000 E(NOE )=53.785 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21377.162 grad(E)=1.256 E(BOND)=675.393 E(ANGL)=237.041 | | E(DIHE)=2814.515 E(IMPR)=61.002 E(VDW )=1728.669 E(ELEC)=-26953.397 | | E(HARM)=0.000 E(CDIH)=5.827 E(NCS )=0.000 E(NOE )=53.789 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-21377.248 grad(E)=1.032 E(BOND)=675.302 E(ANGL)=237.093 | | E(DIHE)=2814.551 E(IMPR)=60.724 E(VDW )=1728.291 E(ELEC)=-26952.808 | | E(HARM)=0.000 E(CDIH)=5.810 E(NCS )=0.000 E(NOE )=53.787 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21379.368 grad(E)=0.714 E(BOND)=675.547 E(ANGL)=237.030 | | E(DIHE)=2814.571 E(IMPR)=60.009 E(VDW )=1729.572 E(ELEC)=-26955.762 | | E(HARM)=0.000 E(CDIH)=5.830 E(NCS )=0.000 E(NOE )=53.835 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21379.774 grad(E)=0.971 E(BOND)=675.977 E(ANGL)=237.156 | | E(DIHE)=2814.593 E(IMPR)=60.068 E(VDW )=1730.452 E(ELEC)=-26957.736 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=53.869 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21381.901 grad(E)=1.174 E(BOND)=676.814 E(ANGL)=237.296 | | E(DIHE)=2814.552 E(IMPR)=60.219 E(VDW )=1732.423 E(ELEC)=-26962.866 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=53.956 | | 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= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-21381.906 grad(E)=1.121 E(BOND)=676.757 E(ANGL)=237.277 | | E(DIHE)=2814.553 E(IMPR)=60.151 E(VDW )=1732.334 E(ELEC)=-26962.640 | | E(HARM)=0.000 E(CDIH)=5.710 E(NCS )=0.000 E(NOE )=53.952 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21384.623 grad(E)=0.809 E(BOND)=677.364 E(ANGL)=237.351 | | E(DIHE)=2814.418 E(IMPR)=59.943 E(VDW )=1734.289 E(ELEC)=-26967.642 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=54.047 | | 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= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-21384.843 grad(E)=1.031 E(BOND)=677.806 E(ANGL)=237.516 | | E(DIHE)=2814.372 E(IMPR)=60.280 E(VDW )=1735.052 E(ELEC)=-26969.529 | | E(HARM)=0.000 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=54.086 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-21387.395 grad(E)=1.116 E(BOND)=677.429 E(ANGL)=237.066 | | E(DIHE)=2814.292 E(IMPR)=60.418 E(VDW )=1737.473 E(ELEC)=-26973.949 | | E(HARM)=0.000 E(CDIH)=5.646 E(NCS )=0.000 E(NOE )=54.229 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-21387.397 grad(E)=1.149 E(BOND)=677.435 E(ANGL)=237.065 | | E(DIHE)=2814.290 E(IMPR)=60.463 E(VDW )=1737.549 E(ELEC)=-26974.082 | | E(HARM)=0.000 E(CDIH)=5.649 E(NCS )=0.000 E(NOE )=54.234 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21389.326 grad(E)=1.159 E(BOND)=677.400 E(ANGL)=236.904 | | E(DIHE)=2814.207 E(IMPR)=60.179 E(VDW )=1740.153 E(ELEC)=-26978.363 | | E(HARM)=0.000 E(CDIH)=5.780 E(NCS )=0.000 E(NOE )=54.414 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21389.449 grad(E)=0.904 E(BOND)=677.300 E(ANGL)=236.870 | | E(DIHE)=2814.221 E(IMPR)=59.925 E(VDW )=1739.630 E(ELEC)=-26977.523 | | E(HARM)=0.000 E(CDIH)=5.751 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21391.376 grad(E)=0.669 E(BOND)=677.231 E(ANGL)=236.599 | | E(DIHE)=2814.132 E(IMPR)=59.689 E(VDW )=1741.006 E(ELEC)=-26980.226 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=54.468 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-21392.090 grad(E)=0.992 E(BOND)=677.592 E(ANGL)=236.572 | | E(DIHE)=2814.051 E(IMPR)=60.021 E(VDW )=1742.543 E(ELEC)=-26983.150 | | E(HARM)=0.000 E(CDIH)=5.710 E(NCS )=0.000 E(NOE )=54.571 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-21393.519 grad(E)=1.713 E(BOND)=678.397 E(ANGL)=236.435 | | E(DIHE)=2814.021 E(IMPR)=60.905 E(VDW )=1745.549 E(ELEC)=-26989.263 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=54.734 | | 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= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-21393.900 grad(E)=1.131 E(BOND)=678.013 E(ANGL)=236.385 | | E(DIHE)=2814.025 E(IMPR)=60.052 E(VDW )=1744.584 E(ELEC)=-26987.343 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=54.681 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21396.001 grad(E)=0.793 E(BOND)=678.207 E(ANGL)=236.026 | | E(DIHE)=2814.026 E(IMPR)=59.737 E(VDW )=1746.682 E(ELEC)=-26991.168 | | E(HARM)=0.000 E(CDIH)=5.718 E(NCS )=0.000 E(NOE )=54.772 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21396.056 grad(E)=0.919 E(BOND)=678.317 E(ANGL)=236.009 | | E(DIHE)=2814.030 E(IMPR)=59.880 E(VDW )=1747.092 E(ELEC)=-26991.896 | | E(HARM)=0.000 E(CDIH)=5.722 E(NCS )=0.000 E(NOE )=54.791 | | E(COUP)=0.000 E(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 =-21398.093 grad(E)=0.630 E(BOND)=677.695 E(ANGL)=235.336 | | E(DIHE)=2814.001 E(IMPR)=59.583 E(VDW )=1748.873 E(ELEC)=-26994.145 | | E(HARM)=0.000 E(CDIH)=5.714 E(NCS )=0.000 E(NOE )=54.849 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-21398.560 grad(E)=0.862 E(BOND)=677.529 E(ANGL)=235.055 | | E(DIHE)=2814.001 E(IMPR)=59.827 E(VDW )=1750.263 E(ELEC)=-26995.847 | | E(HARM)=0.000 E(CDIH)=5.715 E(NCS )=0.000 E(NOE )=54.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-21400.527 grad(E)=1.132 E(BOND)=676.606 E(ANGL)=234.939 | | E(DIHE)=2814.065 E(IMPR)=59.950 E(VDW )=1753.238 E(ELEC)=-26999.808 | | E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=54.953 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-21400.550 grad(E)=1.020 E(BOND)=676.639 E(ANGL)=234.915 | | E(DIHE)=2814.057 E(IMPR)=59.829 E(VDW )=1752.947 E(ELEC)=-26999.429 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=54.947 | | E(COUP)=0.000 E(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 =-21401.852 grad(E)=1.146 E(BOND)=676.812 E(ANGL)=235.518 | | E(DIHE)=2814.069 E(IMPR)=59.735 E(VDW )=1755.671 E(ELEC)=-27004.055 | | E(HARM)=0.000 E(CDIH)=5.429 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-21402.029 grad(E)=0.810 E(BOND)=676.673 E(ANGL)=235.305 | | E(DIHE)=2814.063 E(IMPR)=59.420 E(VDW )=1754.961 E(ELEC)=-27002.869 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=54.962 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21403.474 grad(E)=0.566 E(BOND)=676.971 E(ANGL)=235.612 | | E(DIHE)=2814.090 E(IMPR)=58.982 E(VDW )=1756.228 E(ELEC)=-27005.792 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=54.952 | | 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= 82 ------ stepsize= 0.0002 ----------------------- | Etotal =-21404.101 grad(E)=0.773 E(BOND)=677.710 E(ANGL)=236.247 | | E(DIHE)=2814.137 E(IMPR)=58.886 E(VDW )=1757.810 E(ELEC)=-27009.356 | | E(HARM)=0.000 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=54.943 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0004 ----------------------- | Etotal =-21405.322 grad(E)=1.295 E(BOND)=678.281 E(ANGL)=236.636 | | E(DIHE)=2814.036 E(IMPR)=59.255 E(VDW )=1760.587 E(ELEC)=-27014.623 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=54.952 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-21405.496 grad(E)=0.935 E(BOND)=678.027 E(ANGL)=236.475 | | E(DIHE)=2814.059 E(IMPR)=58.848 E(VDW )=1759.851 E(ELEC)=-27013.249 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=54.949 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21406.962 grad(E)=0.808 E(BOND)=678.122 E(ANGL)=236.297 | | E(DIHE)=2813.921 E(IMPR)=58.734 E(VDW )=1761.951 E(ELEC)=-27016.475 | | E(HARM)=0.000 E(CDIH)=5.524 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-21406.966 grad(E)=0.849 E(BOND)=678.142 E(ANGL)=236.298 | | E(DIHE)=2813.914 E(IMPR)=58.772 E(VDW )=1762.064 E(ELEC)=-27016.645 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=54.965 | | E(COUP)=0.000 E(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 =-21408.442 grad(E)=0.748 E(BOND)=678.092 E(ANGL)=235.892 | | E(DIHE)=2813.778 E(IMPR)=58.821 E(VDW )=1763.951 E(ELEC)=-27019.450 | | E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=54.966 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-21408.515 grad(E)=0.926 E(BOND)=678.148 E(ANGL)=235.826 | | E(DIHE)=2813.744 E(IMPR)=59.038 E(VDW )=1764.482 E(ELEC)=-27020.223 | | E(HARM)=0.000 E(CDIH)=5.505 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21410.060 grad(E)=0.769 E(BOND)=678.687 E(ANGL)=235.688 | | E(DIHE)=2813.649 E(IMPR)=59.194 E(VDW )=1767.018 E(ELEC)=-27024.763 | | E(HARM)=0.000 E(CDIH)=5.537 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21410.060 grad(E)=0.767 E(BOND)=678.685 E(ANGL)=235.687 | | E(DIHE)=2813.649 E(IMPR)=59.192 E(VDW )=1767.012 E(ELEC)=-27024.751 | | E(HARM)=0.000 E(CDIH)=5.537 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21411.494 grad(E)=0.556 E(BOND)=679.173 E(ANGL)=235.873 | | E(DIHE)=2813.624 E(IMPR)=59.032 E(VDW )=1768.810 E(ELEC)=-27028.439 | | E(HARM)=0.000 E(CDIH)=5.576 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-21411.699 grad(E)=0.750 E(BOND)=679.612 E(ANGL)=236.081 | | E(DIHE)=2813.620 E(IMPR)=59.213 E(VDW )=1769.811 E(ELEC)=-27030.453 | | E(HARM)=0.000 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=54.817 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-21412.936 grad(E)=1.066 E(BOND)=679.892 E(ANGL)=236.508 | | E(DIHE)=2813.537 E(IMPR)=59.357 E(VDW )=1772.573 E(ELEC)=-27035.133 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=54.719 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-21412.994 grad(E)=0.871 E(BOND)=679.783 E(ANGL)=236.399 | | E(DIHE)=2813.549 E(IMPR)=59.166 E(VDW )=1772.086 E(ELEC)=-27034.320 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=54.736 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21414.266 grad(E)=0.737 E(BOND)=679.538 E(ANGL)=236.392 | | E(DIHE)=2813.480 E(IMPR)=59.024 E(VDW )=1774.495 E(ELEC)=-27037.443 | | E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=54.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-21414.267 grad(E)=0.725 E(BOND)=679.538 E(ANGL)=236.389 | | E(DIHE)=2813.481 E(IMPR)=59.013 E(VDW )=1774.453 E(ELEC)=-27037.390 | | E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=54.655 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-21415.591 grad(E)=0.511 E(BOND)=678.996 E(ANGL)=236.134 | | E(DIHE)=2813.362 E(IMPR)=58.858 E(VDW )=1776.158 E(ELEC)=-27039.282 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=54.583 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-21416.038 grad(E)=0.719 E(BOND)=678.737 E(ANGL)=236.064 | | E(DIHE)=2813.251 E(IMPR)=59.059 E(VDW )=1777.909 E(ELEC)=-27041.184 | | E(HARM)=0.000 E(CDIH)=5.614 E(NCS )=0.000 E(NOE )=54.513 | | 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= 99 ------ stepsize= 0.0004 ----------------------- | Etotal =-21417.037 grad(E)=1.372 E(BOND)=678.739 E(ANGL)=236.283 | | E(DIHE)=2813.185 E(IMPR)=59.815 E(VDW )=1781.255 E(ELEC)=-27046.295 | | E(HARM)=0.000 E(CDIH)=5.615 E(NCS )=0.000 E(NOE )=54.366 | | 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= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-21417.261 grad(E)=0.936 E(BOND)=678.634 E(ANGL)=236.144 | | E(DIHE)=2813.201 E(IMPR)=59.266 E(VDW )=1780.240 E(ELEC)=-27044.766 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=54.409 | | E(COUP)=0.000 E(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 =-21418.474 grad(E)=0.664 E(BOND)=678.975 E(ANGL)=236.406 | | E(DIHE)=2813.253 E(IMPR)=59.127 E(VDW )=1782.555 E(ELEC)=-27048.717 | | E(HARM)=0.000 E(CDIH)=5.603 E(NCS )=0.000 E(NOE )=54.323 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-21418.474 grad(E)=0.659 E(BOND)=678.971 E(ANGL)=236.403 | | E(DIHE)=2813.253 E(IMPR)=59.123 E(VDW )=1782.538 E(ELEC)=-27048.688 | | E(HARM)=0.000 E(CDIH)=5.603 E(NCS )=0.000 E(NOE )=54.323 | | 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= 0.0002 ----------------------- | Etotal =-21419.417 grad(E)=0.477 E(BOND)=678.912 E(ANGL)=236.213 | | E(DIHE)=2813.266 E(IMPR)=59.098 E(VDW )=1783.635 E(ELEC)=-27050.422 | | E(HARM)=0.000 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=54.307 | | 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= 104 ------ stepsize= 0.0002 ----------------------- | Etotal =-21419.872 grad(E)=0.686 E(BOND)=679.102 E(ANGL)=236.119 | | E(DIHE)=2813.292 E(IMPR)=59.388 E(VDW )=1785.115 E(ELEC)=-27052.720 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=54.287 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-21420.476 grad(E)=1.245 E(BOND)=678.876 E(ANGL)=236.003 | | E(DIHE)=2813.195 E(IMPR)=59.884 E(VDW )=1787.665 E(ELEC)=-27055.894 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=54.284 | | 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= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-21420.764 grad(E)=0.754 E(BOND)=678.876 E(ANGL)=235.988 | | E(DIHE)=2813.227 E(IMPR)=59.353 E(VDW )=1786.732 E(ELEC)=-27054.746 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=54.284 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21421.835 grad(E)=0.561 E(BOND)=678.631 E(ANGL)=235.981 | | E(DIHE)=2813.137 E(IMPR)=59.066 E(VDW )=1788.345 E(ELEC)=-27056.799 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=54.289 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21421.881 grad(E)=0.676 E(BOND)=678.622 E(ANGL)=236.016 | | E(DIHE)=2813.116 E(IMPR)=59.119 E(VDW )=1788.759 E(ELEC)=-27057.318 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=54.291 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-21423.077 grad(E)=0.490 E(BOND)=678.943 E(ANGL)=236.071 | | E(DIHE)=2812.994 E(IMPR)=58.995 E(VDW )=1790.352 E(ELEC)=-27060.257 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=54.307 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-21423.224 grad(E)=0.652 E(BOND)=679.227 E(ANGL)=236.180 | | E(DIHE)=2812.940 E(IMPR)=59.145 E(VDW )=1791.151 E(ELEC)=-27061.706 | | E(HARM)=0.000 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=54.316 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-21424.462 grad(E)=0.804 E(BOND)=680.104 E(ANGL)=236.323 | | E(DIHE)=2812.951 E(IMPR)=59.210 E(VDW )=1793.287 E(ELEC)=-27066.251 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=54.386 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21424.462 grad(E)=0.798 E(BOND)=680.096 E(ANGL)=236.320 | | E(DIHE)=2812.951 E(IMPR)=59.206 E(VDW )=1793.272 E(ELEC)=-27066.219 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=54.385 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21425.380 grad(E)=0.921 E(BOND)=680.853 E(ANGL)=236.453 | | E(DIHE)=2812.950 E(IMPR)=59.187 E(VDW )=1795.415 E(ELEC)=-27070.280 | | E(HARM)=0.000 E(CDIH)=5.546 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21425.446 grad(E)=0.713 E(BOND)=680.652 E(ANGL)=236.397 | | E(DIHE)=2812.949 E(IMPR)=59.020 E(VDW )=1794.969 E(ELEC)=-27069.447 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=54.472 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21426.480 grad(E)=0.578 E(BOND)=680.555 E(ANGL)=236.086 | | E(DIHE)=2812.901 E(IMPR)=58.856 E(VDW )=1796.284 E(ELEC)=-27071.281 | | E(HARM)=0.000 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=54.562 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-21426.595 grad(E)=0.779 E(BOND)=680.597 E(ANGL)=236.008 | | E(DIHE)=2812.881 E(IMPR)=58.973 E(VDW )=1796.901 E(ELEC)=-27072.127 | | E(HARM)=0.000 E(CDIH)=5.566 E(NCS )=0.000 E(NOE )=54.605 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21427.500 grad(E)=0.799 E(BOND)=680.617 E(ANGL)=235.639 | | E(DIHE)=2812.868 E(IMPR)=58.853 E(VDW )=1798.687 E(ELEC)=-27074.494 | | E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=54.745 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-21427.543 grad(E)=0.644 E(BOND)=680.575 E(ANGL)=235.677 | | E(DIHE)=2812.869 E(IMPR)=58.744 E(VDW )=1798.370 E(ELEC)=-27074.080 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=54.720 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21428.494 grad(E)=0.469 E(BOND)=680.626 E(ANGL)=235.512 | | E(DIHE)=2812.940 E(IMPR)=58.669 E(VDW )=1799.274 E(ELEC)=-27075.887 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=54.798 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-21428.764 grad(E)=0.675 E(BOND)=680.855 E(ANGL)=235.472 | | E(DIHE)=2813.009 E(IMPR)=58.852 E(VDW )=1800.090 E(ELEC)=-27077.483 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=54.868 | | 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= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-21429.548 grad(E)=1.026 E(BOND)=681.020 E(ANGL)=235.584 | | E(DIHE)=2812.979 E(IMPR)=59.441 E(VDW )=1801.925 E(ELEC)=-27081.036 | | E(HARM)=0.000 E(CDIH)=5.534 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= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-21429.663 grad(E)=0.735 E(BOND)=680.919 E(ANGL)=235.516 | | E(DIHE)=2812.985 E(IMPR)=59.072 E(VDW )=1801.437 E(ELEC)=-27080.103 | | E(HARM)=0.000 E(CDIH)=5.544 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21430.699 grad(E)=0.562 E(BOND)=680.697 E(ANGL)=235.753 | | E(DIHE)=2812.813 E(IMPR)=59.124 E(VDW )=1802.836 E(ELEC)=-27082.498 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=55.055 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21430.724 grad(E)=0.650 E(BOND)=680.695 E(ANGL)=235.819 | | E(DIHE)=2812.783 E(IMPR)=59.225 E(VDW )=1803.091 E(ELEC)=-27082.925 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=55.071 | | E(COUP)=0.000 E(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 =-21431.820 grad(E)=0.436 E(BOND)=680.207 E(ANGL)=235.823 | | E(DIHE)=2812.711 E(IMPR)=59.024 E(VDW )=1804.409 E(ELEC)=-27084.638 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=55.125 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-21431.946 grad(E)=0.564 E(BOND)=680.098 E(ANGL)=235.900 | | E(DIHE)=2812.681 E(IMPR)=59.101 E(VDW )=1805.045 E(ELEC)=-27085.447 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=55.152 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-21432.948 grad(E)=0.630 E(BOND)=679.726 E(ANGL)=235.638 | | E(DIHE)=2812.766 E(IMPR)=59.051 E(VDW )=1806.522 E(ELEC)=-27087.314 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=55.164 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-21432.957 grad(E)=0.689 E(BOND)=679.718 E(ANGL)=235.630 | | E(DIHE)=2812.775 E(IMPR)=59.084 E(VDW )=1806.668 E(ELEC)=-27087.496 | | E(HARM)=0.000 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=55.165 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21433.319 grad(E)=1.074 E(BOND)=679.982 E(ANGL)=235.692 | | E(DIHE)=2812.802 E(IMPR)=59.422 E(VDW )=1808.286 E(ELEC)=-27090.119 | | E(HARM)=0.000 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=55.145 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-21433.572 grad(E)=0.596 E(BOND)=679.821 E(ANGL)=235.632 | | E(DIHE)=2812.790 E(IMPR)=59.000 E(VDW )=1807.649 E(ELEC)=-27089.096 | | E(HARM)=0.000 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=55.152 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0001 ----------------------- | Etotal =-21434.298 grad(E)=0.428 E(BOND)=680.043 E(ANGL)=235.727 | | E(DIHE)=2812.742 E(IMPR)=58.920 E(VDW )=1808.356 E(ELEC)=-27090.675 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=55.121 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-21434.653 grad(E)=0.604 E(BOND)=680.565 E(ANGL)=235.999 | | E(DIHE)=2812.684 E(IMPR)=59.024 E(VDW )=1809.322 E(ELEC)=-27092.791 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=55.080 | | 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= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-21435.094 grad(E)=1.171 E(BOND)=681.214 E(ANGL)=236.019 | | E(DIHE)=2812.582 E(IMPR)=59.534 E(VDW )=1810.993 E(ELEC)=-27095.890 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=54.982 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-21435.333 grad(E)=0.700 E(BOND)=680.910 E(ANGL)=235.969 | | E(DIHE)=2812.619 E(IMPR)=59.059 E(VDW )=1810.366 E(ELEC)=-27094.740 | | E(HARM)=0.000 E(CDIH)=5.468 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21436.200 grad(E)=0.444 E(BOND)=681.079 E(ANGL)=235.708 | | E(DIHE)=2812.573 E(IMPR)=58.904 E(VDW )=1811.416 E(ELEC)=-27096.303 | | E(HARM)=0.000 E(CDIH)=5.464 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21436.273 grad(E)=0.552 E(BOND)=681.221 E(ANGL)=235.659 | | E(DIHE)=2812.557 E(IMPR)=58.964 E(VDW )=1811.825 E(ELEC)=-27096.901 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=54.935 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21437.079 grad(E)=0.420 E(BOND)=681.032 E(ANGL)=235.432 | | E(DIHE)=2812.517 E(IMPR)=58.869 E(VDW )=1812.798 E(ELEC)=-27098.058 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=54.915 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-21437.213 grad(E)=0.587 E(BOND)=681.014 E(ANGL)=235.359 | | E(DIHE)=2812.499 E(IMPR)=58.986 E(VDW )=1813.397 E(ELEC)=-27098.758 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=54.904 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-21438.002 grad(E)=0.709 E(BOND)=681.216 E(ANGL)=235.692 | | E(DIHE)=2812.545 E(IMPR)=58.782 E(VDW )=1815.055 E(ELEC)=-27101.599 | | E(HARM)=0.000 E(CDIH)=5.384 E(NCS )=0.000 E(NOE )=54.924 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21438.022 grad(E)=0.605 E(BOND)=681.157 E(ANGL)=235.624 | | E(DIHE)=2812.538 E(IMPR)=58.739 E(VDW )=1814.823 E(ELEC)=-27101.207 | | E(HARM)=0.000 E(CDIH)=5.384 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-21438.722 grad(E)=0.658 E(BOND)=681.451 E(ANGL)=235.931 | | E(DIHE)=2812.548 E(IMPR)=58.522 E(VDW )=1816.298 E(ELEC)=-27103.839 | | E(HARM)=0.000 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=54.949 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-21438.735 grad(E)=0.575 E(BOND)=681.396 E(ANGL)=235.881 | | E(DIHE)=2812.546 E(IMPR)=58.488 E(VDW )=1816.119 E(ELEC)=-27103.524 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=54.945 | | E(COUP)=0.000 E(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 =-21439.496 grad(E)=0.513 E(BOND)=681.379 E(ANGL)=235.876 | | E(DIHE)=2812.445 E(IMPR)=58.402 E(VDW )=1817.363 E(ELEC)=-27105.343 | | E(HARM)=0.000 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=54.963 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-21439.525 grad(E)=0.619 E(BOND)=681.416 E(ANGL)=235.901 | | E(DIHE)=2812.422 E(IMPR)=58.458 E(VDW )=1817.657 E(ELEC)=-27105.767 | | E(HARM)=0.000 E(CDIH)=5.421 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21440.039 grad(E)=0.810 E(BOND)=681.108 E(ANGL)=235.620 | | E(DIHE)=2812.341 E(IMPR)=58.699 E(VDW )=1819.234 E(ELEC)=-27107.406 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=54.991 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-21440.111 grad(E)=0.579 E(BOND)=681.154 E(ANGL)=235.671 | | E(DIHE)=2812.361 E(IMPR)=58.494 E(VDW )=1818.823 E(ELEC)=-27106.984 | | E(HARM)=0.000 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=54.985 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21440.836 grad(E)=0.406 E(BOND)=680.741 E(ANGL)=235.319 | | E(DIHE)=2812.345 E(IMPR)=58.377 E(VDW )=1819.778 E(ELEC)=-27107.747 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=55.008 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-21440.983 grad(E)=0.559 E(BOND)=680.570 E(ANGL)=235.146 | | E(DIHE)=2812.338 E(IMPR)=58.443 E(VDW )=1820.451 E(ELEC)=-27108.276 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=55.025 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-21441.412 grad(E)=0.943 E(BOND)=680.712 E(ANGL)=235.056 | | E(DIHE)=2812.298 E(IMPR)=58.644 E(VDW )=1821.824 E(ELEC)=-27110.414 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=55.103 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-21441.534 grad(E)=0.616 E(BOND)=680.626 E(ANGL)=235.056 | | E(DIHE)=2812.309 E(IMPR)=58.398 E(VDW )=1821.381 E(ELEC)=-27109.731 | | E(HARM)=0.000 E(CDIH)=5.349 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21442.248 grad(E)=0.394 E(BOND)=680.916 E(ANGL)=235.168 | | E(DIHE)=2812.281 E(IMPR)=58.233 E(VDW )=1822.271 E(ELEC)=-27111.649 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=55.136 | | E(COUP)=0.000 E(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 =-21442.317 grad(E)=0.496 E(BOND)=681.106 E(ANGL)=235.261 | | E(DIHE)=2812.270 E(IMPR)=58.269 E(VDW )=1822.650 E(ELEC)=-27112.454 | | E(HARM)=0.000 E(CDIH)=5.419 E(NCS )=0.000 E(NOE )=55.161 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21443.030 grad(E)=0.363 E(BOND)=681.086 E(ANGL)=235.534 | | E(DIHE)=2812.225 E(IMPR)=58.161 E(VDW )=1823.482 E(ELEC)=-27114.068 | | E(HARM)=0.000 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=55.179 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-21443.173 grad(E)=0.510 E(BOND)=681.190 E(ANGL)=235.791 | | E(DIHE)=2812.198 E(IMPR)=58.229 E(VDW )=1824.066 E(ELEC)=-27115.182 | | E(HARM)=0.000 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=55.192 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-21443.812 grad(E)=0.728 E(BOND)=681.190 E(ANGL)=235.589 | | E(DIHE)=2812.169 E(IMPR)=58.387 E(VDW )=1825.413 E(ELEC)=-27117.061 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=55.145 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-21443.856 grad(E)=0.571 E(BOND)=681.146 E(ANGL)=235.602 | | E(DIHE)=2812.173 E(IMPR)=58.261 E(VDW )=1825.136 E(ELEC)=-27116.682 | | E(HARM)=0.000 E(CDIH)=5.352 E(NCS )=0.000 E(NOE )=55.154 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21444.310 grad(E)=0.727 E(BOND)=681.320 E(ANGL)=235.222 | | E(DIHE)=2812.137 E(IMPR)=58.480 E(VDW )=1826.162 E(ELEC)=-27118.084 | | E(HARM)=0.000 E(CDIH)=5.376 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= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-21444.367 grad(E)=0.525 E(BOND)=681.245 E(ANGL)=235.297 | | E(DIHE)=2812.145 E(IMPR)=58.310 E(VDW )=1825.902 E(ELEC)=-27117.733 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=55.096 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21444.972 grad(E)=0.355 E(BOND)=681.455 E(ANGL)=235.153 | | E(DIHE)=2812.104 E(IMPR)=58.322 E(VDW )=1826.512 E(ELEC)=-27118.892 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=55.028 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-21445.087 grad(E)=0.476 E(BOND)=681.679 E(ANGL)=235.113 | | E(DIHE)=2812.080 E(IMPR)=58.462 E(VDW )=1826.927 E(ELEC)=-27119.664 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=54.982 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-21445.678 grad(E)=0.592 E(BOND)=682.027 E(ANGL)=235.397 | | E(DIHE)=2812.106 E(IMPR)=58.546 E(VDW )=1827.754 E(ELEC)=-27121.621 | | E(HARM)=0.000 E(CDIH)=5.241 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-21445.678 grad(E)=0.591 E(BOND)=682.026 E(ANGL)=235.396 | | E(DIHE)=2812.105 E(IMPR)=58.545 E(VDW )=1827.753 E(ELEC)=-27121.617 | | E(HARM)=0.000 E(CDIH)=5.241 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21446.098 grad(E)=0.650 E(BOND)=682.358 E(ANGL)=235.630 | | E(DIHE)=2812.132 E(IMPR)=58.547 E(VDW )=1828.559 E(ELEC)=-27123.331 | | E(HARM)=0.000 E(CDIH)=5.235 E(NCS )=0.000 E(NOE )=54.771 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-21446.137 grad(E)=0.486 E(BOND)=682.260 E(ANGL)=235.563 | | E(DIHE)=2812.125 E(IMPR)=58.455 E(VDW )=1828.376 E(ELEC)=-27122.947 | | E(HARM)=0.000 E(CDIH)=5.236 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= 165 ------ stepsize= 0.0001 ----------------------- | Etotal =-21446.625 grad(E)=0.340 E(BOND)=682.171 E(ANGL)=235.373 | | E(DIHE)=2812.125 E(IMPR)=58.357 E(VDW )=1828.740 E(ELEC)=-27123.448 | | E(HARM)=0.000 E(CDIH)=5.302 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= 166 ------ stepsize= 0.0002 ----------------------- | Etotal =-21446.869 grad(E)=0.455 E(BOND)=682.197 E(ANGL)=235.207 | | E(DIHE)=2812.130 E(IMPR)=58.374 E(VDW )=1829.248 E(ELEC)=-27124.129 | | E(HARM)=0.000 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=54.704 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0004 ----------------------- | Etotal =-21447.516 grad(E)=0.505 E(BOND)=681.568 E(ANGL)=235.135 | | E(DIHE)=2812.122 E(IMPR)=58.347 E(VDW )=1830.018 E(ELEC)=-27124.718 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=54.662 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21447.516 grad(E)=0.508 E(BOND)=681.566 E(ANGL)=235.135 | | E(DIHE)=2812.122 E(IMPR)=58.348 E(VDW )=1830.021 E(ELEC)=-27124.721 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=54.662 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-21447.924 grad(E)=0.722 E(BOND)=681.343 E(ANGL)=235.348 | | E(DIHE)=2812.059 E(IMPR)=58.574 E(VDW )=1830.835 E(ELEC)=-27126.012 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=54.659 | | 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= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-21447.988 grad(E)=0.510 E(BOND)=681.367 E(ANGL)=235.269 | | E(DIHE)=2812.075 E(IMPR)=58.404 E(VDW )=1830.613 E(ELEC)=-27125.666 | | E(HARM)=0.000 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=54.660 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21448.540 grad(E)=0.400 E(BOND)=681.505 E(ANGL)=235.230 | | E(DIHE)=2812.023 E(IMPR)=58.461 E(VDW )=1831.200 E(ELEC)=-27126.932 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=54.682 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-21448.556 grad(E)=0.470 E(BOND)=681.556 E(ANGL)=235.238 | | E(DIHE)=2812.014 E(IMPR)=58.524 E(VDW )=1831.321 E(ELEC)=-27127.188 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=54.687 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21449.087 grad(E)=0.468 E(BOND)=681.775 E(ANGL)=235.016 | | E(DIHE)=2811.951 E(IMPR)=58.510 E(VDW )=1831.871 E(ELEC)=-27128.298 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=54.734 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-21449.092 grad(E)=0.519 E(BOND)=681.813 E(ANGL)=234.999 | | E(DIHE)=2811.944 E(IMPR)=58.539 E(VDW )=1831.935 E(ELEC)=-27128.425 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=54.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21449.577 grad(E)=0.486 E(BOND)=681.791 E(ANGL)=234.772 | | E(DIHE)=2811.929 E(IMPR)=58.465 E(VDW )=1832.529 E(ELEC)=-27129.237 | | E(HARM)=0.000 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=54.801 | | E(COUP)=0.000 E(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 =-21449.582 grad(E)=0.441 E(BOND)=681.783 E(ANGL)=234.785 | | E(DIHE)=2811.930 E(IMPR)=58.443 E(VDW )=1832.477 E(ELEC)=-27129.166 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=54.796 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21450.069 grad(E)=0.346 E(BOND)=681.438 E(ANGL)=234.639 | | E(DIHE)=2811.922 E(IMPR)=58.328 E(VDW )=1832.809 E(ELEC)=-27129.341 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=54.830 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-21450.148 grad(E)=0.487 E(BOND)=681.304 E(ANGL)=234.597 | | E(DIHE)=2811.920 E(IMPR)=58.344 E(VDW )=1833.011 E(ELEC)=-27129.442 | | E(HARM)=0.000 E(CDIH)=5.267 E(NCS )=0.000 E(NOE )=54.851 | | 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= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-21450.308 grad(E)=0.885 E(BOND)=681.511 E(ANGL)=234.413 | | E(DIHE)=2811.964 E(IMPR)=58.531 E(VDW )=1833.488 E(ELEC)=-27130.407 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=54.895 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-21450.478 grad(E)=0.474 E(BOND)=681.393 E(ANGL)=234.469 | | E(DIHE)=2811.945 E(IMPR)=58.275 E(VDW )=1833.285 E(ELEC)=-27130.005 | | E(HARM)=0.000 E(CDIH)=5.285 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21450.936 grad(E)=0.308 E(BOND)=681.787 E(ANGL)=234.312 | | E(DIHE)=2811.997 E(IMPR)=58.162 E(VDW )=1833.510 E(ELEC)=-27130.956 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=54.890 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-21451.058 grad(E)=0.404 E(BOND)=682.216 E(ANGL)=234.240 | | E(DIHE)=2812.045 E(IMPR)=58.158 E(VDW )=1833.706 E(ELEC)=-27131.757 | | E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=54.903 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-21451.518 grad(E)=0.461 E(BOND)=682.367 E(ANGL)=234.414 | | E(DIHE)=2812.051 E(IMPR)=58.159 E(VDW )=1833.921 E(ELEC)=-27132.679 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=54.900 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21451.522 grad(E)=0.508 E(BOND)=682.394 E(ANGL)=234.440 | | E(DIHE)=2812.052 E(IMPR)=58.183 E(VDW )=1833.945 E(ELEC)=-27132.776 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=54.899 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21451.887 grad(E)=0.519 E(BOND)=682.340 E(ANGL)=234.592 | | E(DIHE)=2812.046 E(IMPR)=58.147 E(VDW )=1834.132 E(ELEC)=-27133.280 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=54.875 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21451.905 grad(E)=0.418 E(BOND)=682.333 E(ANGL)=234.554 | | E(DIHE)=2812.046 E(IMPR)=58.102 E(VDW )=1834.098 E(ELEC)=-27133.192 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=54.879 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21452.293 grad(E)=0.288 E(BOND)=682.141 E(ANGL)=234.359 | | E(DIHE)=2812.047 E(IMPR)=58.019 E(VDW )=1834.165 E(ELEC)=-27133.181 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=54.845 | | 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= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-21452.417 grad(E)=0.396 E(BOND)=682.033 E(ANGL)=234.217 | | E(DIHE)=2812.050 E(IMPR)=58.050 E(VDW )=1834.235 E(ELEC)=-27133.167 | | E(HARM)=0.000 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=54.813 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-21452.949 grad(E)=0.337 E(BOND)=682.138 E(ANGL)=234.196 | | E(DIHE)=2812.082 E(IMPR)=57.966 E(VDW )=1834.219 E(ELEC)=-27133.694 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=54.728 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21452.963 grad(E)=0.394 E(BOND)=682.187 E(ANGL)=234.211 | | E(DIHE)=2812.089 E(IMPR)=57.986 E(VDW )=1834.218 E(ELEC)=-27133.795 | | E(HARM)=0.000 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=54.712 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-21453.400 grad(E)=0.578 E(BOND)=682.298 E(ANGL)=234.599 | | E(DIHE)=2812.068 E(IMPR)=58.167 E(VDW )=1834.191 E(ELEC)=-27134.566 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=54.594 | | 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= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-21453.417 grad(E)=0.479 E(BOND)=682.255 E(ANGL)=234.519 | | E(DIHE)=2812.071 E(IMPR)=58.097 E(VDW )=1834.193 E(ELEC)=-27134.441 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=54.613 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21453.643 grad(E)=0.652 E(BOND)=682.286 E(ANGL)=234.704 | | E(DIHE)=2811.993 E(IMPR)=58.313 E(VDW )=1834.122 E(ELEC)=-27134.788 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=54.523 | | 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= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-21453.719 grad(E)=0.404 E(BOND)=682.252 E(ANGL)=234.626 | | E(DIHE)=2812.018 E(IMPR)=58.134 E(VDW )=1834.143 E(ELEC)=-27134.673 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=54.553 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0001 ----------------------- | Etotal =-21454.046 grad(E)=0.289 E(BOND)=682.115 E(ANGL)=234.428 | | E(DIHE)=2811.973 E(IMPR)=58.153 E(VDW )=1834.060 E(ELEC)=-27134.577 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=54.519 | | 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= 196 ------ stepsize= 0.0002 ----------------------- | Etotal =-21454.170 grad(E)=0.413 E(BOND)=682.039 E(ANGL)=234.261 | | E(DIHE)=2811.924 E(IMPR)=58.271 E(VDW )=1833.973 E(ELEC)=-27134.468 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=54.482 | | E(COUP)=0.000 E(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 =-21454.424 grad(E)=0.676 E(BOND)=681.886 E(ANGL)=234.059 | | E(DIHE)=2811.827 E(IMPR)=58.533 E(VDW )=1833.826 E(ELEC)=-27134.364 | | E(HARM)=0.000 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=54.414 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-21454.484 grad(E)=0.454 E(BOND)=681.909 E(ANGL)=234.105 | | E(DIHE)=2811.856 E(IMPR)=58.359 E(VDW )=1833.869 E(ELEC)=-27134.396 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=54.434 | | E(COUP)=0.000 E(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 =-21454.865 grad(E)=0.318 E(BOND)=681.899 E(ANGL)=234.250 | | E(DIHE)=2811.788 E(IMPR)=58.351 E(VDW )=1833.791 E(ELEC)=-27134.668 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=54.389 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-21454.883 grad(E)=0.384 E(BOND)=681.919 E(ANGL)=234.303 | | E(DIHE)=2811.770 E(IMPR)=58.392 E(VDW )=1833.771 E(ELEC)=-27134.740 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- 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 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.3)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.3)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 71 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.380 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.210 E(NOE)= 2.202 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.389 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.249 E(NOE)= 3.096 ========== spectrum 1 restraint 199 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.802 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.252 E(NOE)= 3.173 ========== spectrum 1 restraint 275 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.926 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.216 E(NOE)= 2.329 ========== spectrum 1 restraint 803 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.342 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.262 E(NOE)= 3.434 NOEPRI: RMS diff. = 0.027, #(violat.> 0.2)= 5 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.2)= 5 of 1455 NOEs X-PLOR> evaluate ($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 6 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.924 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.124 E(NOE)= 0.766 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.931 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.101 E(NOE)= 0.507 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.946 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.146 E(NOE)= 1.072 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.993 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.133 E(NOE)= 0.883 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.977 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.117 E(NOE)= 0.688 ========== spectrum 1 restraint 39 ========== set-i-atoms 108 VAL HA set-j-atoms 108 VAL HB R= 2.978 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.148 E(NOE)= 1.088 ========== spectrum 1 restraint 44 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.930 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.160 E(NOE)= 1.284 ========== spectrum 1 restraint 58 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.772 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.122 E(NOE)= 0.743 ========== spectrum 1 restraint 61 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.866 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.106 E(NOE)= 0.560 ========== spectrum 1 restraint 71 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.380 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.210 E(NOE)= 2.202 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.423 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.183 E(NOE)= 1.682 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.389 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.249 E(NOE)= 3.096 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.332 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.122 E(NOE)= 0.741 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.571 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.121 E(NOE)= 0.735 ========== spectrum 1 restraint 127 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.461 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.161 E(NOE)= 1.293 ========== spectrum 1 restraint 133 ========== set-i-atoms 69 ASN HN set-j-atoms 69 ASN HB2 R= 3.574 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.124 E(NOE)= 0.774 ========== spectrum 1 restraint 135 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.514 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.124 E(NOE)= 0.772 ========== spectrum 1 restraint 152 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.463 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.163 E(NOE)= 1.328 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.472 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.172 E(NOE)= 1.478 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.537 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.117 E(NOE)= 0.688 ========== spectrum 1 restraint 199 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.802 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.252 E(NOE)= 3.173 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.354 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.184 E(NOE)= 1.702 ========== spectrum 1 restraint 213 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.817 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.117 E(NOE)= 0.684 ========== spectrum 1 restraint 216 ========== set-i-atoms 77 THR HA set-j-atoms 80 LEU HN R= 3.399 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.129 E(NOE)= 0.831 ========== spectrum 1 restraint 241 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.122 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.132 E(NOE)= 0.877 ========== spectrum 1 restraint 257 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD2 R= 4.681 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.111 E(NOE)= 0.619 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.920 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.150 E(NOE)= 1.132 ========== spectrum 1 restraint 275 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.926 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.216 E(NOE)= 2.329 ========== spectrum 1 restraint 334 ========== set-i-atoms 45 PHE HN set-j-atoms 94 THR HB R= 4.901 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.111 E(NOE)= 0.620 ========== spectrum 1 restraint 543 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.585 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.115 E(NOE)= 0.656 ========== spectrum 1 restraint 667 ========== set-i-atoms 123 LEU HA set-j-atoms 124 ALA HN R= 2.978 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.118 E(NOE)= 0.694 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.485 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.125 E(NOE)= 0.776 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.832 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.132 E(NOE)= 0.877 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.540 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.120 E(NOE)= 0.719 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.634 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.154 E(NOE)= 1.193 ========== spectrum 1 restraint 767 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.546 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.126 E(NOE)= 0.790 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.553 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.103 E(NOE)= 0.531 ========== spectrum 1 restraint 794 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.880 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.120 E(NOE)= 0.724 ========== spectrum 1 restraint 803 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.342 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.262 E(NOE)= 3.434 ========== spectrum 1 restraint 1381 ========== set-i-atoms 105 ASP HN set-j-atoms 106 LYS HG1 106 LYS HG2 R= 5.716 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.146 E(NOE)= 1.070 NOEPRI: RMS diff. = 0.027, #(violat.> 0.1)= 40 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.1)= 40 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 40.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.273397E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 ======================================== 110 ALA N 110 ALA CA 110 ALA C 111 LYS N Dihedral= 106.542 Energy= 0.009 C= 1.000 Equil= 132.000 Delta= 5.458 Range= 20.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.687 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.687325 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 93 C | 94 N ) 1.273 1.329 -0.056 0.774 250.000 ( 95 N | 95 CA ) 1.393 1.458 -0.065 1.050 250.000 ( 96 N | 96 CA ) 1.406 1.458 -0.052 0.686 250.000 ( 95 C | 96 N ) 1.275 1.329 -0.054 0.734 250.000 ( 97 N | 97 CA ) 1.396 1.458 -0.062 0.966 250.000 ( 97 C | 98 N ) 1.279 1.329 -0.050 0.634 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187208E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 18 CA | 18 CB | 18 HB ) 102.952 108.278 -5.325 0.432 50.000 ( 22 CD2 | 22 NE2 | 22 HE2 ) 120.266 125.505 -5.239 0.418 50.000 ( 22 HE2 | 22 NE2 | 22 CE1 ) 118.029 125.190 -7.161 0.781 50.000 ( 25 HN | 25 N | 25 CA ) 112.552 119.237 -6.685 0.681 50.000 ( 30 CA | 30 CB | 30 HB2 ) 104.040 109.283 -5.243 0.419 50.000 ( 31 HN | 31 N | 31 CA ) 113.870 119.237 -5.367 0.439 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.459 109.283 -5.825 0.517 50.000 ( 30 C | 31 N | 31 HN ) 124.615 119.249 5.366 0.439 50.000 ( 38 CA | 38 CB | 38 HB2 ) 103.822 109.283 -5.461 0.454 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.424 108.693 5.731 0.500 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 101.604 109.500 -7.896 0.950 50.000 ( 54 HH11| 54 NH1 | 54 HH12) 114.601 120.002 -5.401 0.444 50.000 ( 74 N | 74 CA | 74 HA ) 113.753 108.051 5.703 0.495 50.000 ( 74 N | 74 CA | 74 C ) 105.681 111.140 -5.458 2.269 250.000 ( 98 HA | 98 CA | 98 C ) 115.745 108.991 6.753 0.695 50.000 ( 100 N | 100 CA | 100 HA ) 101.820 108.051 -6.231 0.591 50.000 ( 102 CA | 102 CB | 102 CG ) 119.757 114.059 5.698 2.473 250.000 ( 102 CB | 102 CG | 102 CD ) 116.627 111.312 5.315 2.151 250.000 ( 105 CA | 105 CB | 105 HB2 ) 103.540 109.283 -5.743 0.502 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.365 109.283 -6.919 0.729 50.000 ( 123 HN | 123 N | 123 CA ) 110.557 119.237 -8.680 1.147 50.000 ( 123 CB | 123 CG | 123 HG ) 104.054 109.249 -5.194 0.411 50.000 ( 122 C | 123 N | 123 HN ) 126.246 119.249 6.997 0.746 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 23 RMS deviation= 1.046 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04631 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 23.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 9 CA | 9 C | 10 N | 10 CA ) 174.070 180.000 5.930 1.071 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) -171.973 180.000 -8.027 1.963 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.770 180.000 -5.230 0.833 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -168.905 180.000 -11.095 3.750 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -172.473 180.000 -7.527 1.726 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -170.331 180.000 -9.669 2.848 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 174.920 180.000 5.080 0.786 100.000 0 ( 103 CA | 103 C | 104 N | 104 CA ) 173.692 180.000 6.308 1.212 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -172.907 180.000 -7.093 1.532 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -174.575 180.000 -5.425 0.896 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 10 RMS deviation= 1.199 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.19928 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 10.0000 (real) X-PLOR> X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3903 atoms have been selected out of 5863 SELRPN: 3903 atoms have been selected out of 5863 SELRPN: 3903 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5863 SELRPN: 1960 atoms have been selected out of 5863 SELRPN: 1960 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11709 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21619.244 grad(E)=2.530 E(BOND)=681.919 E(ANGL)=126.074 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1833.771 E(ELEC)=-27134.740 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.3980 ----------------------- | Etotal =887.229 grad(E)=103.746 E(BOND)=9155.193 E(ANGL)=14155.402 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=2384.075 E(ELEC)=-27681.173 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0009 ----------------------- | Etotal =-21619.354 grad(E)=2.535 E(BOND)=682.714 E(ANGL)=126.571 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1833.725 E(ELEC)=-27136.096 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21619.544 grad(E)=2.532 E(BOND)=682.715 E(ANGL)=126.401 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1833.616 E(ELEC)=-27136.009 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0009 ----------------------- | Etotal =-21619.760 grad(E)=2.541 E(BOND)=682.900 E(ANGL)=126.028 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1833.350 E(ELEC)=-27135.770 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21620.408 grad(E)=2.533 E(BOND)=682.883 E(ANGL)=125.870 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1833.120 E(ELEC)=-27136.014 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0009 ----------------------- | Etotal =-21620.764 grad(E)=2.532 E(BOND)=683.218 E(ANGL)=125.711 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1832.920 E(ELEC)=-27136.345 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0016 ----------------------- | Etotal =-21620.534 grad(E)=2.595 E(BOND)=685.032 E(ANGL)=129.027 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1832.535 E(ELEC)=-27140.861 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-21620.926 grad(E)=2.535 E(BOND)=683.849 E(ANGL)=126.843 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1832.761 E(ELEC)=-27138.110 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-21621.141 grad(E)=2.529 E(BOND)=682.230 E(ANGL)=126.382 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1832.446 E(ELEC)=-27135.932 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21621.167 grad(E)=2.530 E(BOND)=681.481 E(ANGL)=126.178 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1832.294 E(ELEC)=-27134.853 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-21621.361 grad(E)=2.530 E(BOND)=681.174 E(ANGL)=126.000 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1832.004 E(ELEC)=-27134.272 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0044 ----------------------- | Etotal =-21621.988 grad(E)=2.551 E(BOND)=679.432 E(ANGL)=124.922 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1830.124 E(ELEC)=-27130.198 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-21621.971 grad(E)=2.587 E(BOND)=685.460 E(ANGL)=129.263 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1828.159 E(ELEC)=-27138.586 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-21622.394 grad(E)=2.535 E(BOND)=682.309 E(ANGL)=126.814 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1829.115 E(ELEC)=-27134.365 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-21622.583 grad(E)=2.528 E(BOND)=681.993 E(ANGL)=126.262 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1828.718 E(ELEC)=-27133.288 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21622.604 grad(E)=2.528 E(BOND)=681.900 E(ANGL)=126.015 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1828.538 E(ELEC)=-27132.789 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-21622.699 grad(E)=2.528 E(BOND)=682.080 E(ANGL)=126.030 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1828.395 E(ELEC)=-27132.938 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0049 ----------------------- | Etotal =-21623.133 grad(E)=2.555 E(BOND)=683.853 E(ANGL)=126.376 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1827.165 E(ELEC)=-27134.260 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =-21623.748 grad(E)=2.531 E(BOND)=684.868 E(ANGL)=126.045 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1825.952 E(ELEC)=-27134.347 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-21623.782 grad(E)=2.532 E(BOND)=685.223 E(ANGL)=126.015 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1825.613 E(ELEC)=-27134.366 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-21623.936 grad(E)=2.529 E(BOND)=683.361 E(ANGL)=125.637 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1825.152 E(ELEC)=-27131.819 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-21623.962 grad(E)=2.530 E(BOND)=682.285 E(ANGL)=125.422 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1824.879 E(ELEC)=-27130.280 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-21624.054 grad(E)=2.536 E(BOND)=682.072 E(ANGL)=127.314 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1824.624 E(ELEC)=-27131.797 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0002 ----------------------- | Etotal =-21624.063 grad(E)=2.532 E(BOND)=682.112 E(ANGL)=126.863 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1824.682 E(ELEC)=-27131.451 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0004 ----------------------- | Etotal =-21624.225 grad(E)=2.530 E(BOND)=680.182 E(ANGL)=126.692 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1824.483 E(ELEC)=-27129.315 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0007 ----------------------- | Etotal =-21624.325 grad(E)=2.533 E(BOND)=677.200 E(ANGL)=126.458 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1824.175 E(ELEC)=-27125.891 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0009 ----------------------- | Etotal =-21624.726 grad(E)=2.532 E(BOND)=677.708 E(ANGL)=125.880 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1823.397 E(ELEC)=-27125.443 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0010 ----------------------- | Etotal =-21624.883 grad(E)=2.542 E(BOND)=678.437 E(ANGL)=125.306 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1822.558 E(ELEC)=-27124.918 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-21625.136 grad(E)=2.546 E(BOND)=686.084 E(ANGL)=128.341 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1822.193 E(ELEC)=-27135.486 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-21625.244 grad(E)=2.533 E(BOND)=683.293 E(ANGL)=127.185 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1822.299 E(ELEC)=-27131.755 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-21625.307 grad(E)=2.534 E(BOND)=681.203 E(ANGL)=124.956 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1822.352 E(ELEC)=-27127.551 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0002 ----------------------- | Etotal =-21625.341 grad(E)=2.528 E(BOND)=681.960 E(ANGL)=125.746 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1822.329 E(ELEC)=-27129.108 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-21625.400 grad(E)=2.528 E(BOND)=682.013 E(ANGL)=125.701 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1822.258 E(ELEC)=-27129.106 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0030 ----------------------- | Etotal =-21625.821 grad(E)=2.530 E(BOND)=682.555 E(ANGL)=125.322 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1821.643 E(ELEC)=-27129.074 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0046 ----------------------- | Etotal =-21626.061 grad(E)=2.543 E(BOND)=683.610 E(ANGL)=124.817 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1820.767 E(ELEC)=-27128.987 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0010 ----------------------- | Etotal =-21625.748 grad(E)=2.609 E(BOND)=688.653 E(ANGL)=129.615 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1819.610 E(ELEC)=-27137.359 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-21626.358 grad(E)=2.535 E(BOND)=685.560 E(ANGL)=126.534 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1820.264 E(ELEC)=-27132.449 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-21626.537 grad(E)=2.529 E(BOND)=683.262 E(ANGL)=125.932 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1820.061 E(ELEC)=-27129.524 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-21626.547 grad(E)=2.529 E(BOND)=682.615 E(ANGL)=125.763 | | E(DIHE)=2811.770 E(IMPR)=2.261 E(VDW )=1820.002 E(ELEC)=-27128.660 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- 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 5863 X-PLOR> vector do (refx=x) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refy=y) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refz=z) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2280 atoms have been selected out of 5863 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5863 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5863 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5863 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5863 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5863 SELRPN: 0 atoms have been selected out of 5863 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17589 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14951 exclusions, 5050 interactions(1-4) and 9901 GB exclusions NBONDS: found 778122 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 =-23875.963 grad(E)=2.294 E(BOND)=682.615 E(ANGL)=125.763 | | E(DIHE)=562.354 E(IMPR)=2.261 E(VDW )=1820.002 E(ELEC)=-27128.660 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=54.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-23885.081 grad(E)=1.932 E(BOND)=678.485 E(ANGL)=126.430 | | E(DIHE)=562.554 E(IMPR)=2.352 E(VDW )=1818.627 E(ELEC)=-27132.053 | | E(HARM)=0.010 E(CDIH)=4.334 E(NCS )=0.000 E(NOE )=54.180 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-23904.743 grad(E)=2.261 E(BOND)=673.167 E(ANGL)=135.091 | | E(DIHE)=563.633 E(IMPR)=2.942 E(VDW )=1812.531 E(ELEC)=-27147.879 | | E(HARM)=0.330 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=53.284 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-23932.531 grad(E)=1.832 E(BOND)=666.966 E(ANGL)=150.476 | | E(DIHE)=563.867 E(IMPR)=4.756 E(VDW )=1804.806 E(ELEC)=-27175.125 | | E(HARM)=1.457 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=47.300 | | E(COUP)=0.000 E(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 =-23932.544 grad(E)=1.789 E(BOND)=666.682 E(ANGL)=150.041 | | E(DIHE)=563.860 E(IMPR)=4.708 E(VDW )=1804.953 E(ELEC)=-27174.558 | | E(HARM)=1.423 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=47.417 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-23956.007 grad(E)=1.465 E(BOND)=662.705 E(ANGL)=155.364 | | E(DIHE)=564.554 E(IMPR)=6.866 E(VDW )=1796.099 E(ELEC)=-27190.677 | | E(HARM)=2.669 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=43.632 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-23960.658 grad(E)=2.099 E(BOND)=666.466 E(ANGL)=161.961 | | E(DIHE)=565.138 E(IMPR)=8.762 E(VDW )=1790.577 E(ELEC)=-27201.745 | | E(HARM)=3.916 E(CDIH)=3.070 E(NCS )=0.000 E(NOE )=41.196 | | 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= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-23973.592 grad(E)=2.386 E(BOND)=674.766 E(ANGL)=172.590 | | E(DIHE)=565.772 E(IMPR)=14.720 E(VDW )=1774.899 E(ELEC)=-27226.667 | | E(HARM)=8.115 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=37.153 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-23979.158 grad(E)=1.422 E(BOND)=664.961 E(ANGL)=167.359 | | E(DIHE)=565.516 E(IMPR)=12.395 E(VDW )=1780.036 E(ELEC)=-27217.978 | | E(HARM)=6.392 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=38.491 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-23991.168 grad(E)=1.076 E(BOND)=664.256 E(ANGL)=165.660 | | E(DIHE)=565.402 E(IMPR)=13.846 E(VDW )=1776.653 E(ELEC)=-27224.558 | | E(HARM)=7.404 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=37.603 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-23993.824 grad(E)=1.506 E(BOND)=667.360 E(ANGL)=165.765 | | E(DIHE)=565.339 E(IMPR)=15.028 E(VDW )=1774.316 E(ELEC)=-27229.421 | | E(HARM)=8.298 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=36.980 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-24001.394 grad(E)=1.874 E(BOND)=671.502 E(ANGL)=165.441 | | E(DIHE)=565.473 E(IMPR)=18.045 E(VDW )=1771.197 E(ELEC)=-27243.291 | | E(HARM)=10.757 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=35.829 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-24003.707 grad(E)=1.178 E(BOND)=666.909 E(ANGL)=164.559 | | E(DIHE)=565.415 E(IMPR)=17.004 E(VDW )=1772.110 E(ELEC)=-27238.766 | | E(HARM)=9.864 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=36.175 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24012.035 grad(E)=0.939 E(BOND)=664.659 E(ANGL)=164.913 | | E(DIHE)=565.271 E(IMPR)=18.099 E(VDW )=1772.012 E(ELEC)=-27246.738 | | E(HARM)=10.977 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=36.076 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-24013.534 grad(E)=1.311 E(BOND)=665.584 E(ANGL)=166.006 | | E(DIHE)=565.193 E(IMPR)=18.854 E(VDW )=1772.066 E(ELEC)=-27251.891 | | E(HARM)=11.795 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=36.043 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24021.223 grad(E)=1.317 E(BOND)=662.337 E(ANGL)=167.742 | | E(DIHE)=565.182 E(IMPR)=20.773 E(VDW )=1773.708 E(ELEC)=-27264.680 | | E(HARM)=14.214 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=36.295 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24021.628 grad(E)=1.056 E(BOND)=661.735 E(ANGL)=167.075 | | E(DIHE)=565.178 E(IMPR)=20.404 E(VDW )=1773.360 E(ELEC)=-27262.346 | | E(HARM)=13.730 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=36.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-24028.753 grad(E)=0.840 E(BOND)=660.198 E(ANGL)=166.340 | | E(DIHE)=565.356 E(IMPR)=21.322 E(VDW )=1773.614 E(ELEC)=-27269.353 | | E(HARM)=15.142 E(CDIH)=2.442 E(NCS )=0.000 E(NOE )=36.187 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-24029.950 grad(E)=1.161 E(BOND)=661.166 E(ANGL)=166.568 | | E(DIHE)=565.476 E(IMPR)=21.922 E(VDW )=1773.857 E(ELEC)=-27273.642 | | E(HARM)=16.098 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=36.174 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24036.178 grad(E)=1.300 E(BOND)=663.752 E(ANGL)=168.271 | | E(DIHE)=565.817 E(IMPR)=23.568 E(VDW )=1772.315 E(ELEC)=-27287.419 | | E(HARM)=18.997 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=35.717 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-24036.586 grad(E)=1.023 E(BOND)=662.115 E(ANGL)=167.620 | | E(DIHE)=565.742 E(IMPR)=23.223 E(VDW )=1772.588 E(ELEC)=-27284.667 | | E(HARM)=18.376 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=35.802 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24043.395 grad(E)=0.819 E(BOND)=661.112 E(ANGL)=169.117 | | E(DIHE)=565.925 E(IMPR)=24.131 E(VDW )=1770.222 E(ELEC)=-27292.143 | | E(HARM)=20.302 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=35.542 | | E(COUP)=0.000 E(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 =-24044.202 grad(E)=1.095 E(BOND)=662.075 E(ANGL)=170.416 | | E(DIHE)=566.022 E(IMPR)=24.598 E(VDW )=1769.146 E(ELEC)=-27295.755 | | E(HARM)=21.316 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=35.434 | | E(COUP)=0.000 E(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 =-24051.024 grad(E)=1.210 E(BOND)=661.598 E(ANGL)=174.356 | | E(DIHE)=566.434 E(IMPR)=25.678 E(VDW )=1764.714 E(ELEC)=-27306.138 | | E(HARM)=24.479 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=35.107 | | E(COUP)=0.000 E(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 =-24051.101 grad(E)=1.093 E(BOND)=661.177 E(ANGL)=173.834 | | E(DIHE)=566.392 E(IMPR)=25.568 E(VDW )=1765.116 E(ELEC)=-27305.150 | | E(HARM)=24.155 E(CDIH)=2.675 E(NCS )=0.000 E(NOE )=35.133 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24057.125 grad(E)=1.084 E(BOND)=660.701 E(ANGL)=177.734 | | E(DIHE)=566.913 E(IMPR)=26.472 E(VDW )=1760.978 E(ELEC)=-27313.729 | | E(HARM)=27.216 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=34.615 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24057.204 grad(E)=0.978 E(BOND)=660.321 E(ANGL)=177.202 | | E(DIHE)=566.858 E(IMPR)=26.373 E(VDW )=1761.379 E(ELEC)=-27312.856 | | E(HARM)=26.883 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=34.662 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24062.631 grad(E)=0.796 E(BOND)=658.232 E(ANGL)=179.337 | | E(DIHE)=567.358 E(IMPR)=27.080 E(VDW )=1759.005 E(ELEC)=-27319.043 | | E(HARM)=29.155 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=34.272 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24062.689 grad(E)=0.876 E(BOND)=658.369 E(ANGL)=179.695 | | E(DIHE)=567.418 E(IMPR)=27.167 E(VDW )=1758.746 E(ELEC)=-27319.754 | | E(HARM)=29.432 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=34.232 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24066.735 grad(E)=0.876 E(BOND)=657.972 E(ANGL)=181.472 | | E(DIHE)=567.867 E(IMPR)=27.721 E(VDW )=1757.111 E(ELEC)=-27326.556 | | E(HARM)=31.417 E(CDIH)=2.172 E(NCS )=0.000 E(NOE )=34.088 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24066.750 grad(E)=0.827 E(BOND)=657.818 E(ANGL)=181.324 | | E(DIHE)=567.841 E(IMPR)=27.687 E(VDW )=1757.199 E(ELEC)=-27326.168 | | E(HARM)=31.299 E(CDIH)=2.156 E(NCS )=0.000 E(NOE )=34.094 | | E(COUP)=0.000 E(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 =-24070.821 grad(E)=0.714 E(BOND)=658.098 E(ANGL)=181.099 | | E(DIHE)=568.249 E(IMPR)=28.070 E(VDW )=1756.381 E(ELEC)=-27331.681 | | E(HARM)=32.846 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=33.786 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24070.908 grad(E)=0.814 E(BOND)=658.508 E(ANGL)=181.197 | | E(DIHE)=568.320 E(IMPR)=28.142 E(VDW )=1756.256 E(ELEC)=-27332.615 | | E(HARM)=33.124 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=33.738 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24074.531 grad(E)=0.914 E(BOND)=659.537 E(ANGL)=181.114 | | E(DIHE)=568.699 E(IMPR)=28.440 E(VDW )=1755.642 E(ELEC)=-27338.566 | | E(HARM)=34.786 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=33.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24074.576 grad(E)=0.821 E(BOND)=659.189 E(ANGL)=181.035 | | E(DIHE)=568.659 E(IMPR)=28.405 E(VDW )=1755.694 E(ELEC)=-27337.968 | | E(HARM)=34.609 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=33.471 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24078.150 grad(E)=0.719 E(BOND)=658.476 E(ANGL)=182.125 | | E(DIHE)=568.936 E(IMPR)=28.673 E(VDW )=1754.888 E(ELEC)=-27342.876 | | E(HARM)=36.081 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=33.308 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24078.151 grad(E)=0.707 E(BOND)=658.447 E(ANGL)=182.091 | | E(DIHE)=568.931 E(IMPR)=28.667 E(VDW )=1754.901 E(ELEC)=-27342.788 | | E(HARM)=36.053 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=33.310 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24081.062 grad(E)=0.676 E(BOND)=657.895 E(ANGL)=182.090 | | E(DIHE)=569.207 E(IMPR)=28.899 E(VDW )=1753.961 E(ELEC)=-27345.353 | | E(HARM)=37.101 E(CDIH)=2.145 E(NCS )=0.000 E(NOE )=32.994 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-24081.110 grad(E)=0.760 E(BOND)=658.062 E(ANGL)=182.165 | | E(DIHE)=569.248 E(IMPR)=28.937 E(VDW )=1753.832 E(ELEC)=-27345.728 | | E(HARM)=37.263 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=32.950 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24083.941 grad(E)=0.706 E(BOND)=657.271 E(ANGL)=182.335 | | E(DIHE)=569.453 E(IMPR)=29.287 E(VDW )=1752.688 E(ELEC)=-27348.269 | | E(HARM)=38.416 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=32.827 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17589 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24122.357 grad(E)=0.779 E(BOND)=657.271 E(ANGL)=182.335 | | E(DIHE)=569.453 E(IMPR)=29.287 E(VDW )=1752.688 E(ELEC)=-27348.269 | | E(HARM)=0.000 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=32.827 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0009 ----------------------- | Etotal =-24121.314 grad(E)=1.715 E(BOND)=659.133 E(ANGL)=186.845 | | E(DIHE)=569.889 E(IMPR)=30.366 E(VDW )=1751.227 E(ELEC)=-27354.425 | | E(HARM)=0.075 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=32.848 | | 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= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24124.558 grad(E)=0.672 E(BOND)=656.186 E(ANGL)=183.954 | | E(DIHE)=569.640 E(IMPR)=29.757 E(VDW )=1752.023 E(ELEC)=-27351.003 | | E(HARM)=0.015 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=32.833 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24126.917 grad(E)=0.464 E(BOND)=655.574 E(ANGL)=186.111 | | E(DIHE)=569.745 E(IMPR)=30.570 E(VDW )=1751.438 E(ELEC)=-27354.948 | | E(HARM)=0.057 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=32.564 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-24127.428 grad(E)=0.627 E(BOND)=655.767 E(ANGL)=188.002 | | E(DIHE)=569.826 E(IMPR)=31.176 E(VDW )=1751.033 E(ELEC)=-27357.827 | | E(HARM)=0.111 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=32.373 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24130.007 grad(E)=0.708 E(BOND)=655.522 E(ANGL)=191.244 | | E(DIHE)=570.128 E(IMPR)=32.834 E(VDW )=1749.735 E(ELEC)=-27363.770 | | E(HARM)=0.296 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=31.637 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-24130.010 grad(E)=0.732 E(BOND)=655.565 E(ANGL)=191.375 | | E(DIHE)=570.139 E(IMPR)=32.893 E(VDW )=1749.693 E(ELEC)=-27363.977 | | E(HARM)=0.305 E(CDIH)=2.385 E(NCS )=0.000 E(NOE )=31.612 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-24132.971 grad(E)=0.584 E(BOND)=654.519 E(ANGL)=196.217 | | E(DIHE)=570.490 E(IMPR)=34.809 E(VDW )=1747.293 E(ELEC)=-27370.587 | | E(HARM)=0.653 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=31.285 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-24133.042 grad(E)=0.672 E(BOND)=654.559 E(ANGL)=197.209 | | E(DIHE)=570.555 E(IMPR)=35.166 E(VDW )=1746.880 E(ELEC)=-27371.784 | | E(HARM)=0.735 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=31.228 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-24135.666 grad(E)=0.630 E(BOND)=654.878 E(ANGL)=201.498 | | E(DIHE)=570.787 E(IMPR)=37.140 E(VDW )=1744.535 E(ELEC)=-27378.907 | | E(HARM)=1.269 E(CDIH)=2.259 E(NCS )=0.000 E(NOE )=30.876 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-24135.667 grad(E)=0.644 E(BOND)=654.921 E(ANGL)=201.616 | | E(DIHE)=570.793 E(IMPR)=37.190 E(VDW )=1744.479 E(ELEC)=-27379.083 | | E(HARM)=1.284 E(CDIH)=2.265 E(NCS )=0.000 E(NOE )=30.867 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24138.060 grad(E)=0.620 E(BOND)=655.338 E(ANGL)=203.798 | | E(DIHE)=570.953 E(IMPR)=38.822 E(VDW )=1743.151 E(ELEC)=-27384.616 | | E(HARM)=1.922 E(CDIH)=2.138 E(NCS )=0.000 E(NOE )=30.435 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-24138.060 grad(E)=0.619 E(BOND)=655.334 E(ANGL)=203.793 | | E(DIHE)=570.952 E(IMPR)=38.819 E(VDW )=1743.153 E(ELEC)=-27384.605 | | E(HARM)=1.921 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=30.436 | | 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= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-24140.612 grad(E)=0.572 E(BOND)=655.861 E(ANGL)=205.652 | | E(DIHE)=571.239 E(IMPR)=40.072 E(VDW )=1742.535 E(ELEC)=-27390.892 | | E(HARM)=2.648 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=30.278 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-24140.670 grad(E)=0.662 E(BOND)=656.193 E(ANGL)=206.068 | | E(DIHE)=571.292 E(IMPR)=40.297 E(VDW )=1742.440 E(ELEC)=-27392.000 | | E(HARM)=2.794 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=30.253 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24143.279 grad(E)=0.645 E(BOND)=656.254 E(ANGL)=207.814 | | E(DIHE)=571.419 E(IMPR)=41.581 E(VDW )=1743.016 E(ELEC)=-27399.703 | | E(HARM)=3.867 E(CDIH)=2.263 E(NCS )=0.000 E(NOE )=30.210 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-24143.279 grad(E)=0.644 E(BOND)=656.254 E(ANGL)=207.813 | | E(DIHE)=571.419 E(IMPR)=41.580 E(VDW )=1743.016 E(ELEC)=-27399.698 | | E(HARM)=3.866 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=30.210 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24145.698 grad(E)=0.651 E(BOND)=656.129 E(ANGL)=208.567 | | E(DIHE)=571.845 E(IMPR)=42.481 E(VDW )=1744.076 E(ELEC)=-27405.898 | | E(HARM)=5.068 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=30.130 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-24145.699 grad(E)=0.641 E(BOND)=656.108 E(ANGL)=208.548 | | E(DIHE)=571.839 E(IMPR)=42.466 E(VDW )=1744.058 E(ELEC)=-27405.799 | | E(HARM)=5.047 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=30.131 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24147.951 grad(E)=0.673 E(BOND)=656.457 E(ANGL)=208.895 | | E(DIHE)=572.302 E(IMPR)=43.206 E(VDW )=1744.947 E(ELEC)=-27412.311 | | E(HARM)=6.377 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=29.985 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24147.960 grad(E)=0.632 E(BOND)=656.346 E(ANGL)=208.849 | | E(DIHE)=572.274 E(IMPR)=43.160 E(VDW )=1744.891 E(ELEC)=-27411.921 | | E(HARM)=6.291 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=29.993 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24150.935 grad(E)=0.577 E(BOND)=655.947 E(ANGL)=209.680 | | E(DIHE)=572.558 E(IMPR)=43.549 E(VDW )=1744.957 E(ELEC)=-27417.334 | | E(HARM)=7.622 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=30.032 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-24151.375 grad(E)=0.812 E(BOND)=656.464 E(ANGL)=210.381 | | E(DIHE)=572.720 E(IMPR)=43.783 E(VDW )=1745.037 E(ELEC)=-27420.361 | | E(HARM)=8.447 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=30.062 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-24155.071 grad(E)=0.665 E(BOND)=655.569 E(ANGL)=211.482 | | E(DIHE)=573.508 E(IMPR)=44.258 E(VDW )=1744.596 E(ELEC)=-27427.728 | | E(HARM)=10.935 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=29.998 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-24155.093 grad(E)=0.716 E(BOND)=655.662 E(ANGL)=211.633 | | E(DIHE)=573.575 E(IMPR)=44.302 E(VDW )=1744.570 E(ELEC)=-27428.344 | | E(HARM)=11.162 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=29.996 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24157.851 grad(E)=0.646 E(BOND)=656.227 E(ANGL)=212.997 | | E(DIHE)=574.136 E(IMPR)=44.643 E(VDW )=1743.218 E(ELEC)=-27434.494 | | E(HARM)=13.494 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=29.802 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24157.855 grad(E)=0.622 E(BOND)=656.136 E(ANGL)=212.926 | | E(DIHE)=574.115 E(IMPR)=44.630 E(VDW )=1743.265 E(ELEC)=-27434.266 | | E(HARM)=13.402 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=29.808 | | E(COUP)=0.000 E(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 =-24159.863 grad(E)=0.532 E(BOND)=655.866 E(ANGL)=214.153 | | E(DIHE)=574.521 E(IMPR)=44.815 E(VDW )=1741.683 E(ELEC)=-27437.849 | | E(HARM)=15.157 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=29.871 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-24159.865 grad(E)=0.518 E(BOND)=655.838 E(ANGL)=214.109 | | E(DIHE)=574.510 E(IMPR)=44.809 E(VDW )=1741.725 E(ELEC)=-27437.751 | | E(HARM)=15.107 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=29.869 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24161.045 grad(E)=0.535 E(BOND)=655.086 E(ANGL)=215.229 | | E(DIHE)=574.904 E(IMPR)=44.988 E(VDW )=1740.515 E(ELEC)=-27439.917 | | E(HARM)=16.271 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=29.854 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24161.077 grad(E)=0.455 E(BOND)=655.065 E(ANGL)=215.040 | | E(DIHE)=574.849 E(IMPR)=44.962 E(VDW )=1740.679 E(ELEC)=-27439.616 | | E(HARM)=16.104 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=29.855 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-24162.259 grad(E)=0.337 E(BOND)=654.842 E(ANGL)=216.105 | | E(DIHE)=575.011 E(IMPR)=45.074 E(VDW )=1739.577 E(ELEC)=-27441.456 | | E(HARM)=16.799 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=29.851 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-24162.348 grad(E)=0.428 E(BOND)=654.956 E(ANGL)=216.569 | | E(DIHE)=575.071 E(IMPR)=45.119 E(VDW )=1739.186 E(ELEC)=-27442.123 | | E(HARM)=17.060 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=29.852 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24163.243 grad(E)=0.528 E(BOND)=654.771 E(ANGL)=217.960 | | E(DIHE)=575.269 E(IMPR)=45.355 E(VDW )=1737.979 E(ELEC)=-27444.400 | | E(HARM)=17.815 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=29.969 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24163.281 grad(E)=0.434 E(BOND)=654.680 E(ANGL)=217.689 | | E(DIHE)=575.235 E(IMPR)=45.313 E(VDW )=1738.179 E(ELEC)=-27444.015 | | E(HARM)=17.684 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=29.948 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24164.413 grad(E)=0.341 E(BOND)=653.993 E(ANGL)=218.308 | | E(DIHE)=575.472 E(IMPR)=45.551 E(VDW )=1737.461 E(ELEC)=-27445.439 | | E(HARM)=18.221 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=30.020 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24164.462 grad(E)=0.415 E(BOND)=653.952 E(ANGL)=218.527 | | E(DIHE)=575.534 E(IMPR)=45.616 E(VDW )=1737.283 E(ELEC)=-27445.808 | | E(HARM)=18.368 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=30.041 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24165.299 grad(E)=0.486 E(BOND)=654.587 E(ANGL)=218.146 | | E(DIHE)=575.612 E(IMPR)=45.876 E(VDW )=1736.408 E(ELEC)=-27447.180 | | E(HARM)=18.885 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=30.267 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24165.340 grad(E)=0.395 E(BOND)=654.351 E(ANGL)=218.177 | | E(DIHE)=575.598 E(IMPR)=45.827 E(VDW )=1736.559 E(ELEC)=-27446.936 | | E(HARM)=18.789 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=30.225 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24166.217 grad(E)=0.330 E(BOND)=655.080 E(ANGL)=216.925 | | E(DIHE)=575.779 E(IMPR)=46.082 E(VDW )=1736.031 E(ELEC)=-27447.755 | | E(HARM)=19.100 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=30.350 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5863 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5863 atoms have been selected out of 5863 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2280 atoms have been selected out of 5863 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81494 -25.54626 29.56294 velocity [A/ps] : -0.02842 0.00037 -0.02761 ang. mom. [amu A/ps] : 112164.86510 49808.05851 -31843.34362 kin. ener. [Kcal/mol] : 0.55003 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81494 -25.54626 29.56294 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)=-22429.525 E(kin)=1755.793 temperature=100.467 | | Etotal =-24185.317 grad(E)=0.364 E(BOND)=655.080 E(ANGL)=216.925 | | E(DIHE)=575.779 E(IMPR)=46.082 E(VDW )=1736.031 E(ELEC)=-27447.755 | | E(HARM)=0.000 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=30.350 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20383.459 E(kin)=1442.760 temperature=82.555 | | Etotal =-21826.219 grad(E)=16.488 E(BOND)=1313.189 E(ANGL)=659.806 | | E(DIHE)=592.507 E(IMPR)=71.269 E(VDW )=1744.188 E(ELEC)=-26667.059 | | E(HARM)=422.907 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=32.667 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21236.530 E(kin)=1413.144 temperature=80.860 | | Etotal =-22649.674 grad(E)=12.938 E(BOND)=1001.200 E(ANGL)=512.189 | | E(DIHE)=582.982 E(IMPR)=58.616 E(VDW )=1803.986 E(ELEC)=-27006.262 | | E(HARM)=358.159 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=34.444 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=659.627 E(kin)=183.140 temperature=10.479 | | Etotal =576.843 grad(E)=2.521 E(BOND)=111.475 E(ANGL)=103.637 | | E(DIHE)=5.030 E(IMPR)=8.256 E(VDW )=44.585 E(ELEC)=295.312 | | E(HARM)=147.949 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=1.608 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20678.773 E(kin)=1786.608 temperature=102.230 | | Etotal =-22465.381 grad(E)=15.290 E(BOND)=1012.361 E(ANGL)=618.246 | | E(DIHE)=610.387 E(IMPR)=67.576 E(VDW )=1828.520 E(ELEC)=-27026.255 | | E(HARM)=385.034 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=35.468 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20458.629 E(kin)=1809.713 temperature=103.552 | | Etotal =-22268.342 grad(E)=14.734 E(BOND)=1075.097 E(ANGL)=590.170 | | E(DIHE)=604.364 E(IMPR)=69.998 E(VDW )=1766.359 E(ELEC)=-26836.450 | | E(HARM)=421.558 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=35.514 | | 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)=138.979 E(kin)=155.871 temperature=8.919 | | Etotal =215.554 grad(E)=1.819 E(BOND)=108.827 E(ANGL)=76.528 | | E(DIHE)=5.348 E(IMPR)=1.960 E(VDW )=33.794 E(ELEC)=135.094 | | E(HARM)=31.403 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=3.244 | | E(COUP)=0.000 E(CARB)=0.000 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)=-20847.579 E(kin)=1611.429 temperature=92.206 | | Etotal =-22459.008 grad(E)=13.836 E(BOND)=1038.148 E(ANGL)=551.180 | | E(DIHE)=593.673 E(IMPR)=64.307 E(VDW )=1785.173 E(ELEC)=-26921.356 | | E(HARM)=389.858 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=34.979 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=615.219 E(kin)=261.218 temperature=14.947 | | Etotal =475.352 grad(E)=2.375 E(BOND)=116.190 E(ANGL)=99.090 | | E(DIHE)=11.885 E(IMPR)=8.270 E(VDW )=43.805 E(ELEC)=244.824 | | E(HARM)=111.546 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=2.615 | | 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 778112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20582.513 E(kin)=1760.299 temperature=100.725 | | Etotal =-22342.812 grad(E)=14.304 E(BOND)=1050.653 E(ANGL)=571.401 | | E(DIHE)=607.638 E(IMPR)=69.258 E(VDW )=1801.391 E(ELEC)=-26884.485 | | E(HARM)=400.324 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=35.723 | | 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)=-20623.797 E(kin)=1731.258 temperature=99.063 | | Etotal =-22355.055 grad(E)=14.405 E(BOND)=1065.326 E(ANGL)=579.419 | | E(DIHE)=610.880 E(IMPR)=65.471 E(VDW )=1825.793 E(ELEC)=-26948.364 | | E(HARM)=407.071 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=33.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.014 E(kin)=107.918 temperature=6.175 | | Etotal =107.321 grad(E)=1.325 E(BOND)=84.523 E(ANGL)=45.894 | | E(DIHE)=1.604 E(IMPR)=2.222 E(VDW )=15.684 E(ELEC)=40.967 | | E(HARM)=10.381 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=1.370 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20772.985 E(kin)=1651.372 temperature=94.492 | | Etotal =-22424.357 grad(E)=14.026 E(BOND)=1047.208 E(ANGL)=560.593 | | E(DIHE)=599.409 E(IMPR)=64.695 E(VDW )=1798.713 E(ELEC)=-26930.359 | | E(HARM)=395.596 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=34.514 | | 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 150 steps ----------------------- | E(kin)+E(total)=513.801 E(kin)=229.266 temperature=13.119 | | Etotal =396.081 grad(E)=2.101 E(BOND)=107.451 E(ANGL)=86.170 | | E(DIHE)=12.681 E(IMPR)=6.895 E(VDW )=41.568 E(ELEC)=201.695 | | E(HARM)=91.634 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=2.370 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20665.737 E(kin)=1752.127 temperature=100.257 | | Etotal =-22417.864 grad(E)=14.139 E(BOND)=1048.984 E(ANGL)=573.431 | | E(DIHE)=596.277 E(IMPR)=64.198 E(VDW )=1784.198 E(ELEC)=-26923.995 | | E(HARM)=392.960 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=40.427 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20616.119 E(kin)=1763.025 temperature=100.881 | | Etotal =-22379.144 grad(E)=14.413 E(BOND)=1045.419 E(ANGL)=569.177 | | E(DIHE)=604.833 E(IMPR)=68.190 E(VDW )=1809.856 E(ELEC)=-26927.119 | | E(HARM)=409.633 E(CDIH)=5.852 E(NCS )=0.000 E(NOE )=35.014 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.727 E(kin)=75.514 temperature=4.321 | | Etotal =73.537 grad(E)=0.706 E(BOND)=75.415 E(ANGL)=24.135 | | E(DIHE)=4.031 E(IMPR)=1.001 E(VDW )=10.763 E(ELEC)=48.434 | | E(HARM)=9.971 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=3.306 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20733.768 E(kin)=1679.285 temperature=96.089 | | Etotal =-22413.054 grad(E)=14.123 E(BOND)=1046.760 E(ANGL)=562.739 | | E(DIHE)=600.765 E(IMPR)=65.569 E(VDW )=1801.499 E(ELEC)=-26929.549 | | E(HARM)=399.105 E(CDIH)=5.419 E(NCS )=0.000 E(NOE )=34.639 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=450.228 E(kin)=207.811 temperature=11.891 | | Etotal =345.536 grad(E)=1.861 E(BOND)=100.408 E(ANGL)=75.686 | | E(DIHE)=11.410 E(IMPR)=6.180 E(VDW )=36.718 E(ELEC)=176.349 | | E(HARM)=79.745 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=2.644 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81609 -25.54471 29.56583 velocity [A/ps] : -0.00233 -0.01537 0.00407 ang. mom. [amu A/ps] : -586.43808 71638.82244 4949.52326 kin. ener. [Kcal/mol] : 0.09046 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: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2280 atoms have been selected out of 5863 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81609 -25.54471 29.56583 velocity [A/ps] : -0.00503 -0.03660 -0.03147 ang. mom. [amu A/ps] :-249347.12749 -15773.12013-109204.62554 kin. ener. [Kcal/mol] : 0.82516 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81609 -25.54471 29.56583 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)=-19298.095 E(kin)=3512.728 temperature=200.999 | | Etotal =-22810.824 grad(E)=13.751 E(BOND)=1048.984 E(ANGL)=573.431 | | E(DIHE)=596.277 E(IMPR)=64.198 E(VDW )=1784.198 E(ELEC)=-26923.995 | | E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=40.427 | | 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 778241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16745.964 E(kin)=3276.205 temperature=187.465 | | Etotal =-20022.168 grad(E)=22.644 E(BOND)=1765.128 E(ANGL)=1088.808 | | E(DIHE)=611.903 E(IMPR)=90.230 E(VDW )=1735.770 E(ELEC)=-26181.405 | | E(HARM)=821.524 E(CDIH)=7.497 E(NCS )=0.000 E(NOE )=38.376 | | 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)=-17774.820 E(kin)=3076.238 temperature=176.023 | | Etotal =-20851.058 grad(E)=20.280 E(BOND)=1477.750 E(ANGL)=935.504 | | E(DIHE)=605.027 E(IMPR)=76.082 E(VDW )=1790.439 E(ELEC)=-26485.984 | | E(HARM)=702.978 E(CDIH)=7.479 E(NCS )=0.000 E(NOE )=39.667 | | 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)=831.982 E(kin)=227.223 temperature=13.002 | | Etotal =705.399 grad(E)=1.941 E(BOND)=124.484 E(ANGL)=122.369 | | E(DIHE)=4.116 E(IMPR)=8.541 E(VDW )=59.885 E(ELEC)=295.167 | | E(HARM)=279.578 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=1.911 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16984.488 E(kin)=3489.845 temperature=199.690 | | Etotal =-20474.334 grad(E)=22.770 E(BOND)=1579.923 E(ANGL)=1098.191 | | E(DIHE)=620.221 E(IMPR)=80.284 E(VDW )=1879.146 E(ELEC)=-26538.740 | | E(HARM)=766.033 E(CDIH)=6.008 E(NCS )=0.000 E(NOE )=34.601 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16813.687 E(kin)=3543.025 temperature=202.733 | | Etotal =-20356.712 grad(E)=21.884 E(BOND)=1601.143 E(ANGL)=1039.744 | | E(DIHE)=616.782 E(IMPR)=86.868 E(VDW )=1803.597 E(ELEC)=-26322.560 | | E(HARM)=772.554 E(CDIH)=8.219 E(NCS )=0.000 E(NOE )=36.942 | | 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)=113.762 E(kin)=131.746 temperature=7.539 | | Etotal =180.103 grad(E)=1.318 E(BOND)=96.846 E(ANGL)=85.366 | | E(DIHE)=2.485 E(IMPR)=4.133 E(VDW )=40.714 E(ELEC)=151.195 | | E(HARM)=11.310 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=2.617 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17294.253 E(kin)=3309.632 temperature=189.378 | | Etotal =-20603.885 grad(E)=21.082 E(BOND)=1539.447 E(ANGL)=987.624 | | E(DIHE)=610.905 E(IMPR)=81.475 E(VDW )=1797.018 E(ELEC)=-26404.272 | | E(HARM)=737.766 E(CDIH)=7.849 E(NCS )=0.000 E(NOE )=38.304 | | 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 100 steps ----------------------- | E(kin)+E(total)=763.880 E(kin)=298.272 temperature=17.067 | | Etotal =571.057 grad(E)=1.842 E(BOND)=127.453 E(ANGL)=117.674 | | E(DIHE)=6.790 E(IMPR)=8.608 E(VDW )=51.626 E(ELEC)=248.331 | | E(HARM)=200.888 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=2.666 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16882.354 E(kin)=3500.743 temperature=200.313 | | Etotal =-20383.097 grad(E)=21.760 E(BOND)=1553.731 E(ANGL)=1035.787 | | E(DIHE)=618.285 E(IMPR)=81.551 E(VDW )=1805.006 E(ELEC)=-26299.385 | | E(HARM)=777.755 E(CDIH)=6.795 E(NCS )=0.000 E(NOE )=37.378 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16953.698 E(kin)=3477.476 temperature=198.982 | | Etotal =-20431.174 grad(E)=21.637 E(BOND)=1580.900 E(ANGL)=1010.685 | | E(DIHE)=619.760 E(IMPR)=77.317 E(VDW )=1825.855 E(ELEC)=-26383.406 | | E(HARM)=790.565 E(CDIH)=7.419 E(NCS )=0.000 E(NOE )=39.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.034 E(kin)=107.610 temperature=6.157 | | Etotal =117.966 grad(E)=1.208 E(BOND)=92.538 E(ANGL)=69.592 | | E(DIHE)=0.774 E(IMPR)=2.804 E(VDW )=20.042 E(ELEC)=68.264 | | E(HARM)=14.319 E(CDIH)=1.349 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17180.735 E(kin)=3365.580 temperature=192.579 | | Etotal =-20546.315 grad(E)=21.267 E(BOND)=1553.264 E(ANGL)=995.311 | | E(DIHE)=613.856 E(IMPR)=80.089 E(VDW )=1806.630 E(ELEC)=-26397.317 | | E(HARM)=755.366 E(CDIH)=7.705 E(NCS )=0.000 E(NOE )=38.780 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=644.583 E(kin)=263.498 temperature=15.077 | | Etotal =478.196 grad(E)=1.679 E(BOND)=118.599 E(ANGL)=104.709 | | E(DIHE)=6.954 E(IMPR)=7.474 E(VDW )=45.776 E(ELEC)=206.791 | | E(HARM)=166.108 E(CDIH)=2.019 E(NCS )=0.000 E(NOE )=2.860 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17041.258 E(kin)=3770.386 temperature=215.742 | | Etotal =-20811.643 grad(E)=19.937 E(BOND)=1449.105 E(ANGL)=904.444 | | E(DIHE)=604.946 E(IMPR)=73.919 E(VDW )=1836.379 E(ELEC)=-26448.819 | | E(HARM)=713.010 E(CDIH)=6.611 E(NCS )=0.000 E(NOE )=48.762 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16946.708 E(kin)=3528.891 temperature=201.924 | | Etotal =-20475.599 grad(E)=21.626 E(BOND)=1573.527 E(ANGL)=1011.737 | | E(DIHE)=613.613 E(IMPR)=80.732 E(VDW )=1816.943 E(ELEC)=-26391.915 | | E(HARM)=768.074 E(CDIH)=8.640 E(NCS )=0.000 E(NOE )=43.050 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.122 E(kin)=91.085 temperature=5.212 | | Etotal =104.930 grad(E)=1.016 E(BOND)=86.260 E(ANGL)=54.621 | | E(DIHE)=3.376 E(IMPR)=3.051 E(VDW )=13.598 E(ELEC)=61.838 | | E(HARM)=15.061 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=5.785 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17122.228 E(kin)=3406.408 temperature=194.915 | | Etotal =-20528.636 grad(E)=21.357 E(BOND)=1558.330 E(ANGL)=999.418 | | E(DIHE)=613.795 E(IMPR)=80.250 E(VDW )=1809.208 E(ELEC)=-26395.966 | | E(HARM)=758.543 E(CDIH)=7.939 E(NCS )=0.000 E(NOE )=39.847 | | E(COUP)=0.000 E(CARB)=0.000 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)=567.652 E(kin)=243.204 temperature=13.916 | | Etotal =418.562 grad(E)=1.548 E(BOND)=111.743 E(ANGL)=94.971 | | E(DIHE)=6.256 E(IMPR)=6.656 E(VDW )=40.470 E(ELEC)=181.750 | | E(HARM)=144.156 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=4.233 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81945 -25.54555 29.56529 velocity [A/ps] : -0.02017 -0.01583 0.00494 ang. mom. [amu A/ps] :-153077.48322 45421.79050 41998.40264 kin. ener. [Kcal/mol] : 0.23888 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: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2280 atoms have been selected out of 5863 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81945 -25.54555 29.56529 velocity [A/ps] : 0.04029 -0.00389 -0.00568 ang. mom. [amu A/ps] : 132623.65174 -65358.41944 823.57138 kin. ener. [Kcal/mol] : 0.58522 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81945 -25.54555 29.56529 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)=-16273.371 E(kin)=5251.282 temperature=300.479 | | Etotal =-21524.653 grad(E)=19.495 E(BOND)=1449.105 E(ANGL)=904.444 | | E(DIHE)=604.946 E(IMPR)=73.919 E(VDW )=1836.379 E(ELEC)=-26448.819 | | E(HARM)=0.000 E(CDIH)=6.611 E(NCS )=0.000 E(NOE )=48.762 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 777985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13015.077 E(kin)=5026.714 temperature=287.629 | | Etotal =-18041.790 grad(E)=27.820 E(BOND)=2262.320 E(ANGL)=1477.093 | | E(DIHE)=622.321 E(IMPR)=105.450 E(VDW )=1749.949 E(ELEC)=-25525.240 | | E(HARM)=1199.016 E(CDIH)=15.475 E(NCS )=0.000 E(NOE )=51.826 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14352.726 E(kin)=4707.688 temperature=269.375 | | Etotal =-19060.414 grad(E)=25.543 E(BOND)=1989.191 E(ANGL)=1309.202 | | E(DIHE)=616.843 E(IMPR)=87.795 E(VDW )=1848.821 E(ELEC)=-25984.057 | | E(HARM)=1013.965 E(CDIH)=9.987 E(NCS )=0.000 E(NOE )=47.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1081.356 E(kin)=279.693 temperature=16.004 | | Etotal =932.511 grad(E)=1.837 E(BOND)=162.813 E(ANGL)=140.360 | | E(DIHE)=4.551 E(IMPR)=8.550 E(VDW )=61.862 E(ELEC)=332.242 | | E(HARM)=410.514 E(CDIH)=3.379 E(NCS )=0.000 E(NOE )=4.060 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 777577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13294.606 E(kin)=5246.676 temperature=300.216 | | Etotal =-18541.282 grad(E)=27.796 E(BOND)=2121.468 E(ANGL)=1514.040 | | E(DIHE)=634.080 E(IMPR)=101.121 E(VDW )=1889.264 E(ELEC)=-25970.572 | | E(HARM)=1109.170 E(CDIH)=19.239 E(NCS )=0.000 E(NOE )=40.908 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13076.396 E(kin)=5296.364 temperature=303.059 | | Etotal =-18372.760 grad(E)=27.258 E(BOND)=2167.834 E(ANGL)=1448.396 | | E(DIHE)=633.253 E(IMPR)=99.403 E(VDW )=1821.818 E(ELEC)=-25734.535 | | E(HARM)=1134.233 E(CDIH)=11.558 E(NCS )=0.000 E(NOE )=45.280 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.312 E(kin)=125.813 temperature=7.199 | | Etotal =189.638 grad(E)=0.924 E(BOND)=101.008 E(ANGL)=77.021 | | E(DIHE)=3.311 E(IMPR)=5.933 E(VDW )=44.980 E(ELEC)=172.284 | | E(HARM)=23.431 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=5.455 | | E(COUP)=0.000 E(CARB)=0.000 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)=-13714.561 E(kin)=5002.026 temperature=286.217 | | Etotal =-18716.587 grad(E)=26.400 E(BOND)=2078.513 E(ANGL)=1378.799 | | E(DIHE)=625.048 E(IMPR)=93.599 E(VDW )=1835.320 E(ELEC)=-25859.296 | | E(HARM)=1074.099 E(CDIH)=10.773 E(NCS )=0.000 E(NOE )=46.559 | | 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 100 steps ----------------------- | E(kin)+E(total)=999.700 E(kin)=365.600 temperature=20.920 | | Etotal =755.637 grad(E)=1.688 E(BOND)=162.277 E(ANGL)=132.892 | | E(DIHE)=9.119 E(IMPR)=9.372 E(VDW )=55.743 E(ELEC)=292.572 | | E(HARM)=296.903 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=4.976 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 777141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13218.302 E(kin)=5144.495 temperature=294.369 | | Etotal =-18362.797 grad(E)=27.241 E(BOND)=2160.324 E(ANGL)=1432.106 | | E(DIHE)=640.333 E(IMPR)=102.687 E(VDW )=1887.328 E(ELEC)=-25797.464 | | E(HARM)=1152.576 E(CDIH)=11.565 E(NCS )=0.000 E(NOE )=47.747 | | 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)=-13294.114 E(kin)=5225.744 temperature=299.018 | | Etotal =-18519.859 grad(E)=26.994 E(BOND)=2142.643 E(ANGL)=1403.811 | | E(DIHE)=637.100 E(IMPR)=94.488 E(VDW )=1875.401 E(ELEC)=-25866.275 | | E(HARM)=1136.877 E(CDIH)=11.222 E(NCS )=0.000 E(NOE )=44.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.363 E(kin)=106.091 temperature=6.071 | | Etotal =116.164 grad(E)=0.861 E(BOND)=90.841 E(ANGL)=64.571 | | E(DIHE)=1.965 E(IMPR)=4.961 E(VDW )=12.053 E(ELEC)=55.769 | | E(HARM)=16.557 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=4.696 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13574.412 E(kin)=5076.599 temperature=290.484 | | Etotal =-18651.011 grad(E)=26.598 E(BOND)=2099.890 E(ANGL)=1387.136 | | E(DIHE)=629.066 E(IMPR)=93.895 E(VDW )=1848.680 E(ELEC)=-25861.623 | | E(HARM)=1095.025 E(CDIH)=10.923 E(NCS )=0.000 E(NOE )=45.997 | | E(COUP)=0.000 E(CARB)=0.000 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)=840.247 E(kin)=322.464 temperature=18.451 | | Etotal =627.500 grad(E)=1.492 E(BOND)=145.673 E(ANGL)=115.336 | | E(DIHE)=9.434 E(IMPR)=8.181 E(VDW )=49.769 E(ELEC)=241.067 | | E(HARM)=244.407 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=4.948 | | 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 777763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13323.704 E(kin)=5512.280 temperature=315.414 | | Etotal =-18835.984 grad(E)=25.805 E(BOND)=1981.473 E(ANGL)=1275.907 | | E(DIHE)=626.867 E(IMPR)=93.713 E(VDW )=1883.159 E(ELEC)=-25813.880 | | E(HARM)=1061.508 E(CDIH)=7.484 E(NCS )=0.000 E(NOE )=47.786 | | 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)=-13233.795 E(kin)=5270.151 temperature=301.559 | | Etotal =-18503.947 grad(E)=27.063 E(BOND)=2137.213 E(ANGL)=1415.688 | | E(DIHE)=633.580 E(IMPR)=97.717 E(VDW )=1873.271 E(ELEC)=-25856.367 | | E(HARM)=1134.714 E(CDIH)=9.757 E(NCS )=0.000 E(NOE )=50.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.492 E(kin)=92.603 temperature=5.299 | | Etotal =106.143 grad(E)=0.691 E(BOND)=93.156 E(ANGL)=52.430 | | E(DIHE)=2.987 E(IMPR)=2.042 E(VDW )=15.925 E(ELEC)=72.036 | | E(HARM)=26.198 E(CDIH)=2.825 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)=-13489.258 E(kin)=5124.987 temperature=293.253 | | Etotal =-18614.245 grad(E)=26.714 E(BOND)=2109.220 E(ANGL)=1394.274 | | E(DIHE)=630.194 E(IMPR)=94.851 E(VDW )=1854.828 E(ELEC)=-25860.309 | | E(HARM)=1104.947 E(CDIH)=10.631 E(NCS )=0.000 E(NOE )=47.118 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=742.685 E(kin)=295.221 temperature=16.893 | | Etotal =549.717 grad(E)=1.352 E(BOND)=135.448 E(ANGL)=104.004 | | E(DIHE)=8.533 E(IMPR)=7.347 E(VDW )=45.106 E(ELEC)=211.866 | | E(HARM)=212.763 E(CDIH)=3.067 E(NCS )=0.000 E(NOE )=5.017 | | E(COUP)=0.000 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] : 16.81585 -25.54379 29.56853 velocity [A/ps] : 0.02670 -0.00103 0.03261 ang. mom. [amu A/ps] :-258591.48348 117514.62467 321325.03285 kin. ener. [Kcal/mol] : 0.62276 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: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2280 atoms have been selected out of 5863 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81585 -25.54379 29.56853 velocity [A/ps] : 0.01825 -0.03881 0.00829 ang. mom. [amu A/ps] : 367026.76144 261232.78410 -62569.33743 kin. ener. [Kcal/mol] : 0.66841 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81585 -25.54379 29.56853 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)=-12882.710 E(kin)=7014.781 temperature=401.387 | | Etotal =-19897.491 grad(E)=25.300 E(BOND)=1981.473 E(ANGL)=1275.907 | | E(DIHE)=626.867 E(IMPR)=93.713 E(VDW )=1883.159 E(ELEC)=-25813.880 | | E(HARM)=0.000 E(CDIH)=7.484 E(NCS )=0.000 E(NOE )=47.786 | | 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 777635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9231.481 E(kin)=6778.792 temperature=387.884 | | Etotal =-16010.273 grad(E)=32.329 E(BOND)=2853.564 E(ANGL)=1927.097 | | E(DIHE)=640.448 E(IMPR)=117.672 E(VDW )=1730.861 E(ELEC)=-24965.458 | | E(HARM)=1614.398 E(CDIH)=14.509 E(NCS )=0.000 E(NOE )=56.636 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10756.389 E(kin)=6388.401 temperature=365.545 | | Etotal =-17144.790 grad(E)=30.089 E(BOND)=2536.896 E(ANGL)=1717.746 | | E(DIHE)=636.023 E(IMPR)=108.585 E(VDW )=1803.266 E(ELEC)=-25340.125 | | E(HARM)=1328.483 E(CDIH)=12.456 E(NCS )=0.000 E(NOE )=51.880 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1222.757 E(kin)=306.404 temperature=17.533 | | Etotal =1066.602 grad(E)=1.574 E(BOND)=182.887 E(ANGL)=169.848 | | E(DIHE)=5.337 E(IMPR)=8.953 E(VDW )=109.475 E(ELEC)=338.904 | | E(HARM)=547.956 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=4.061 | | 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 777131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9527.944 E(kin)=6998.302 temperature=400.444 | | Etotal =-16526.246 grad(E)=32.048 E(BOND)=2717.112 E(ANGL)=1896.916 | | E(DIHE)=639.598 E(IMPR)=110.206 E(VDW )=2021.879 E(ELEC)=-25438.914 | | E(HARM)=1457.434 E(CDIH)=21.157 E(NCS )=0.000 E(NOE )=48.366 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9313.836 E(kin)=7045.925 temperature=403.169 | | Etotal =-16359.761 grad(E)=31.731 E(BOND)=2755.334 E(ANGL)=1847.453 | | E(DIHE)=642.584 E(IMPR)=113.445 E(VDW )=1872.680 E(ELEC)=-25150.667 | | E(HARM)=1501.625 E(CDIH)=12.795 E(NCS )=0.000 E(NOE )=44.990 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.453 E(kin)=103.581 temperature=5.927 | | Etotal =177.068 grad(E)=0.644 E(BOND)=113.201 E(ANGL)=65.847 | | E(DIHE)=3.903 E(IMPR)=5.991 E(VDW )=85.672 E(ELEC)=162.309 | | E(HARM)=43.755 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=5.585 | | E(COUP)=0.000 E(CARB)=0.000 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)=-10035.113 E(kin)=6717.163 temperature=384.357 | | Etotal =-16752.276 grad(E)=30.910 E(BOND)=2646.115 E(ANGL)=1782.599 | | E(DIHE)=639.304 E(IMPR)=111.015 E(VDW )=1837.973 E(ELEC)=-25245.396 | | E(HARM)=1415.054 E(CDIH)=12.625 E(NCS )=0.000 E(NOE )=48.435 | | E(COUP)=0.000 E(CARB)=0.000 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)=1129.570 E(kin)=400.488 temperature=22.916 | | Etotal =859.398 grad(E)=1.456 E(BOND)=187.242 E(ANGL)=144.215 | | E(DIHE)=5.711 E(IMPR)=7.996 E(VDW )=104.244 E(ELEC)=282.088 | | E(HARM)=398.221 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=5.976 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 776568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9378.959 E(kin)=7012.561 temperature=401.260 | | Etotal =-16391.520 grad(E)=31.794 E(BOND)=2674.328 E(ANGL)=1869.143 | | E(DIHE)=657.632 E(IMPR)=114.821 E(VDW )=1905.371 E(ELEC)=-25164.182 | | E(HARM)=1495.434 E(CDIH)=12.342 E(NCS )=0.000 E(NOE )=43.592 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9493.803 E(kin)=6965.485 temperature=398.566 | | Etotal =-16459.288 grad(E)=31.524 E(BOND)=2727.072 E(ANGL)=1814.046 | | E(DIHE)=652.243 E(IMPR)=108.185 E(VDW )=1914.598 E(ELEC)=-25215.523 | | E(HARM)=1475.955 E(CDIH)=14.897 E(NCS )=0.000 E(NOE )=49.239 | | 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)=71.922 E(kin)=81.564 temperature=4.667 | | Etotal =112.971 grad(E)=0.503 E(BOND)=101.069 E(ANGL)=55.004 | | E(DIHE)=6.130 E(IMPR)=4.061 E(VDW )=49.123 E(ELEC)=105.766 | | E(HARM)=30.329 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=3.901 | | E(COUP)=0.000 E(CARB)=0.000 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)=-9854.676 E(kin)=6799.937 temperature=389.094 | | Etotal =-16654.613 grad(E)=31.115 E(BOND)=2673.101 E(ANGL)=1793.082 | | E(DIHE)=643.617 E(IMPR)=110.071 E(VDW )=1863.515 E(ELEC)=-25235.438 | | E(HARM)=1435.354 E(CDIH)=13.383 E(NCS )=0.000 E(NOE )=48.703 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=957.840 E(kin)=350.497 temperature=20.055 | | Etotal =718.127 grad(E)=1.258 E(BOND)=168.031 E(ANGL)=122.856 | | E(DIHE)=8.455 E(IMPR)=7.064 E(VDW )=96.714 E(ELEC)=238.697 | | E(HARM)=326.880 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=5.387 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 777369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9588.790 E(kin)=7251.705 temperature=414.944 | | Etotal =-16840.495 grad(E)=30.291 E(BOND)=2564.730 E(ANGL)=1740.393 | | E(DIHE)=643.022 E(IMPR)=114.712 E(VDW )=1895.547 E(ELEC)=-25304.593 | | E(HARM)=1441.888 E(CDIH)=13.984 E(NCS )=0.000 E(NOE )=49.820 | | 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)=-9479.894 E(kin)=7029.571 temperature=402.233 | | Etotal =-16509.465 grad(E)=31.528 E(BOND)=2713.024 E(ANGL)=1831.107 | | E(DIHE)=652.519 E(IMPR)=110.196 E(VDW )=1857.145 E(ELEC)=-25219.256 | | E(HARM)=1483.420 E(CDIH)=13.357 E(NCS )=0.000 E(NOE )=49.022 | | 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)=50.292 E(kin)=82.990 temperature=4.749 | | Etotal =100.648 grad(E)=0.537 E(BOND)=96.929 E(ANGL)=55.847 | | E(DIHE)=4.322 E(IMPR)=6.140 E(VDW )=26.314 E(ELEC)=79.771 | | E(HARM)=14.113 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=7.067 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9760.980 E(kin)=6857.346 temperature=392.379 | | Etotal =-16618.326 grad(E)=31.218 E(BOND)=2683.082 E(ANGL)=1802.588 | | E(DIHE)=645.842 E(IMPR)=110.103 E(VDW )=1861.922 E(ELEC)=-25231.393 | | E(HARM)=1447.371 E(CDIH)=13.376 E(NCS )=0.000 E(NOE )=48.783 | | E(COUP)=0.000 E(CARB)=0.000 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)=845.614 E(kin)=322.095 temperature=18.430 | | Etotal =627.106 grad(E)=1.136 E(BOND)=154.349 E(ANGL)=111.225 | | E(DIHE)=8.552 E(IMPR)=6.845 E(VDW )=84.829 E(ELEC)=210.647 | | E(HARM)=283.938 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=5.854 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81615 -25.54215 29.56782 velocity [A/ps] : 0.03142 0.03045 0.02515 ang. mom. [amu A/ps] :-291103.44321-161467.24601 58608.56238 kin. ener. [Kcal/mol] : 0.89231 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: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2280 atoms have been selected out of 5863 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81615 -25.54215 29.56782 velocity [A/ps] : 0.00795 0.02373 0.00887 ang. mom. [amu A/ps] : 119319.71826 113176.35368-233351.61066 kin. ener. [Kcal/mol] : 0.24700 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81615 -25.54215 29.56782 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)=-9574.879 E(kin)=8707.505 temperature=498.245 | | Etotal =-18282.383 grad(E)=29.745 E(BOND)=2564.730 E(ANGL)=1740.393 | | E(DIHE)=643.022 E(IMPR)=114.712 E(VDW )=1895.547 E(ELEC)=-25304.593 | | E(HARM)=0.000 E(CDIH)=13.984 E(NCS )=0.000 E(NOE )=49.820 | | 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 776789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5332.894 E(kin)=8526.011 temperature=487.860 | | Etotal =-13858.905 grad(E)=36.185 E(BOND)=3370.142 E(ANGL)=2319.840 | | E(DIHE)=664.878 E(IMPR)=144.600 E(VDW )=1710.922 E(ELEC)=-24219.905 | | E(HARM)=2066.856 E(CDIH)=24.770 E(NCS )=0.000 E(NOE )=58.991 | | 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)=-7193.661 E(kin)=8038.689 temperature=459.975 | | Etotal =-15232.350 grad(E)=33.846 E(BOND)=3039.281 E(ANGL)=2153.326 | | E(DIHE)=655.797 E(IMPR)=126.175 E(VDW )=1820.669 E(ELEC)=-24719.539 | | E(HARM)=1619.931 E(CDIH)=17.286 E(NCS )=0.000 E(NOE )=54.725 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1431.656 E(kin)=325.399 temperature=18.619 | | Etotal =1293.939 grad(E)=1.587 E(BOND)=207.531 E(ANGL)=167.787 | | E(DIHE)=5.382 E(IMPR)=10.684 E(VDW )=141.803 E(ELEC)=409.217 | | E(HARM)=688.931 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=5.421 | | 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 775378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5681.950 E(kin)=8774.197 temperature=502.061 | | Etotal =-14456.147 grad(E)=35.987 E(BOND)=3347.078 E(ANGL)=2295.778 | | E(DIHE)=651.490 E(IMPR)=128.235 E(VDW )=1899.983 E(ELEC)=-24671.424 | | E(HARM)=1815.423 E(CDIH)=12.256 E(NCS )=0.000 E(NOE )=65.036 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5408.110 E(kin)=8803.083 temperature=503.714 | | Etotal =-14211.192 grad(E)=35.711 E(BOND)=3310.020 E(ANGL)=2310.849 | | E(DIHE)=664.628 E(IMPR)=134.767 E(VDW )=1783.971 E(ELEC)=-24339.391 | | E(HARM)=1850.851 E(CDIH)=20.117 E(NCS )=0.000 E(NOE )=52.996 | | 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 50 steps ----------------------- | E(kin)+E(total)=149.287 E(kin)=100.843 temperature=5.770 | | Etotal =204.994 grad(E)=0.568 E(BOND)=109.951 E(ANGL)=71.431 | | E(DIHE)=5.986 E(IMPR)=8.168 E(VDW )=58.435 E(ELEC)=174.283 | | E(HARM)=77.217 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=9.144 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6300.885 E(kin)=8420.886 temperature=481.845 | | Etotal =-14721.771 grad(E)=34.779 E(BOND)=3174.651 E(ANGL)=2232.087 | | E(DIHE)=660.212 E(IMPR)=130.471 E(VDW )=1802.320 E(ELEC)=-24529.465 | | E(HARM)=1735.391 E(CDIH)=18.701 E(NCS )=0.000 E(NOE )=53.860 | | 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 100 steps ----------------------- | E(kin)+E(total)=1353.887 E(kin)=451.776 temperature=25.851 | | Etotal =1057.753 grad(E)=1.513 E(BOND)=214.252 E(ANGL)=151.099 | | E(DIHE)=7.204 E(IMPR)=10.435 E(VDW )=109.991 E(ELEC)=367.485 | | E(HARM)=503.613 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=7.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5703.483 E(kin)=8755.782 temperature=501.007 | | Etotal =-14459.265 grad(E)=35.210 E(BOND)=3179.958 E(ANGL)=2318.584 | | E(DIHE)=654.150 E(IMPR)=128.527 E(VDW )=1950.294 E(ELEC)=-24597.326 | | E(HARM)=1837.704 E(CDIH)=13.077 E(NCS )=0.000 E(NOE )=55.766 | | 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)=-5712.347 E(kin)=8739.324 temperature=500.066 | | Etotal =-14451.671 grad(E)=35.317 E(BOND)=3247.657 E(ANGL)=2276.579 | | E(DIHE)=651.341 E(IMPR)=121.700 E(VDW )=1916.500 E(ELEC)=-24617.424 | | E(HARM)=1881.206 E(CDIH)=19.049 E(NCS )=0.000 E(NOE )=51.720 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.056 E(kin)=76.694 temperature=4.388 | | Etotal =77.866 grad(E)=0.542 E(BOND)=99.058 E(ANGL)=64.915 | | E(DIHE)=2.190 E(IMPR)=3.396 E(VDW )=32.820 E(ELEC)=98.682 | | E(HARM)=43.820 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=10.143 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6104.706 E(kin)=8527.032 temperature=487.918 | | Etotal =-14631.738 grad(E)=34.958 E(BOND)=3198.986 E(ANGL)=2246.918 | | E(DIHE)=657.255 E(IMPR)=127.547 E(VDW )=1840.380 E(ELEC)=-24558.785 | | E(HARM)=1783.996 E(CDIH)=18.817 E(NCS )=0.000 E(NOE )=53.147 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1139.781 E(kin)=400.702 temperature=22.928 | | Etotal =874.144 grad(E)=1.300 E(BOND)=187.238 E(ANGL)=130.633 | | E(DIHE)=7.327 E(IMPR)=9.671 E(VDW )=106.403 E(ELEC)=308.213 | | E(HARM)=417.671 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=8.572 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 777405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5819.828 E(kin)=8973.828 temperature=513.484 | | Etotal =-14793.657 grad(E)=34.031 E(BOND)=3063.254 E(ANGL)=2136.834 | | E(DIHE)=642.310 E(IMPR)=123.717 E(VDW )=1940.241 E(ELEC)=-24568.425 | | E(HARM)=1790.717 E(CDIH)=18.629 E(NCS )=0.000 E(NOE )=59.067 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5771.887 E(kin)=8762.202 temperature=501.375 | | Etotal =-14534.089 grad(E)=35.229 E(BOND)=3238.655 E(ANGL)=2299.417 | | E(DIHE)=650.788 E(IMPR)=129.710 E(VDW )=1871.613 E(ELEC)=-24617.398 | | E(HARM)=1820.881 E(CDIH)=19.194 E(NCS )=0.000 E(NOE )=53.051 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.743 E(kin)=87.957 temperature=5.033 | | Etotal =91.310 grad(E)=0.580 E(BOND)=102.385 E(ANGL)=60.421 | | E(DIHE)=4.067 E(IMPR)=6.513 E(VDW )=53.465 E(ELEC)=83.874 | | E(HARM)=14.405 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=3.675 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6021.501 E(kin)=8585.825 temperature=491.282 | | Etotal =-14607.326 grad(E)=35.026 E(BOND)=3208.904 E(ANGL)=2260.043 | | E(DIHE)=655.639 E(IMPR)=128.088 E(VDW )=1848.188 E(ELEC)=-24573.438 | | E(HARM)=1793.217 E(CDIH)=18.911 E(NCS )=0.000 E(NOE )=53.123 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=997.687 E(kin)=364.315 temperature=20.846 | | Etotal =759.584 grad(E)=1.168 E(BOND)=170.907 E(ANGL)=119.282 | | E(DIHE)=7.228 E(IMPR)=9.035 E(VDW )=96.895 E(ELEC)=271.384 | | E(HARM)=362.137 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=7.648 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 velocity [A/ps] : -0.00941 -0.01169 0.02558 ang. mom. [amu A/ps] :-164043.07741-297027.04629 -27742.27241 kin. ener. [Kcal/mol] : 0.30804 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: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5863 SELRPN: 0 atoms have been selected out of 5863 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 velocity [A/ps] : -0.01789 0.02040 0.00210 ang. mom. [amu A/ps] : 119112.05697 -13331.70324 185000.23133 kin. ener. [Kcal/mol] : 0.25944 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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 14951 exclusions, 5050 interactions(1-4) and 9901 GB exclusions NBONDS: found 776153 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)=-6569.718 E(kin)=8730.036 temperature=499.534 | | Etotal =-15299.754 grad(E)=33.528 E(BOND)=3063.254 E(ANGL)=2136.834 | | E(DIHE)=1926.930 E(IMPR)=123.717 E(VDW )=1940.241 E(ELEC)=-24568.425 | | E(HARM)=0.000 E(CDIH)=18.629 E(NCS )=0.000 E(NOE )=59.067 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 775958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5222.471 E(kin)=8680.611 temperature=496.706 | | Etotal =-13903.082 grad(E)=34.709 E(BOND)=3093.151 E(ANGL)=2400.666 | | E(DIHE)=1835.078 E(IMPR)=168.070 E(VDW )=1414.261 E(ELEC)=-22918.509 | | E(HARM)=0.000 E(CDIH)=23.335 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5902.826 E(kin)=8570.638 temperature=490.413 | | Etotal =-14473.465 grad(E)=34.358 E(BOND)=3152.125 E(ANGL)=2287.047 | | E(DIHE)=1855.610 E(IMPR)=144.197 E(VDW )=1786.874 E(ELEC)=-23790.767 | | E(HARM)=0.000 E(CDIH)=20.943 E(NCS )=0.000 E(NOE )=70.505 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=475.829 E(kin)=125.501 temperature=7.181 | | Etotal =487.023 grad(E)=0.562 E(BOND)=113.923 E(ANGL)=98.370 | | E(DIHE)=29.755 E(IMPR)=11.650 E(VDW )=187.633 E(ELEC)=536.252 | | E(HARM)=0.000 E(CDIH)=7.007 E(NCS )=0.000 E(NOE )=8.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4459.001 E(kin)=8665.391 temperature=495.835 | | Etotal =-13124.391 grad(E)=36.040 E(BOND)=3201.890 E(ANGL)=2586.711 | | E(DIHE)=1863.144 E(IMPR)=180.189 E(VDW )=815.676 E(ELEC)=-21852.539 | | E(HARM)=0.000 E(CDIH)=24.445 E(NCS )=0.000 E(NOE )=56.092 | | 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)=-4866.358 E(kin)=8647.156 temperature=494.792 | | Etotal =-13513.515 grad(E)=35.310 E(BOND)=3234.583 E(ANGL)=2492.653 | | E(DIHE)=1825.745 E(IMPR)=165.228 E(VDW )=1030.234 E(ELEC)=-22345.354 | | E(HARM)=0.000 E(CDIH)=20.944 E(NCS )=0.000 E(NOE )=62.452 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=233.799 E(kin)=73.489 temperature=4.205 | | Etotal =255.657 grad(E)=0.419 E(BOND)=85.662 E(ANGL)=66.886 | | E(DIHE)=14.727 E(IMPR)=6.012 E(VDW )=156.762 E(ELEC)=328.406 | | E(HARM)=0.000 E(CDIH)=5.089 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 100 steps ----------------------------- | E(kin)+E(total)=-5384.592 E(kin)=8608.897 temperature=492.603 | | Etotal =-13993.490 grad(E)=34.834 E(BOND)=3193.354 E(ANGL)=2389.850 | | E(DIHE)=1840.677 E(IMPR)=154.712 E(VDW )=1408.554 E(ELEC)=-23068.060 | | E(HARM)=0.000 E(CDIH)=20.944 E(NCS )=0.000 E(NOE )=66.479 | | 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 100 steps ----------------------- | E(kin)+E(total)=639.612 E(kin)=109.724 temperature=6.278 | | Etotal =617.780 grad(E)=0.687 E(BOND)=108.895 E(ANGL)=132.830 | | E(DIHE)=27.823 E(IMPR)=14.018 E(VDW )=415.952 E(ELEC)=848.536 | | E(HARM)=0.000 E(CDIH)=6.124 E(NCS )=0.000 E(NOE )=8.923 | | 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 759639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4054.867 E(kin)=8733.986 temperature=499.760 | | Etotal =-12788.853 grad(E)=36.318 E(BOND)=3128.708 E(ANGL)=2705.582 | | E(DIHE)=1830.891 E(IMPR)=171.739 E(VDW )=683.164 E(ELEC)=-21392.317 | | E(HARM)=0.000 E(CDIH)=26.509 E(NCS )=0.000 E(NOE )=56.871 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4266.911 E(kin)=8692.286 temperature=497.374 | | Etotal =-12959.197 grad(E)=35.794 E(BOND)=3297.096 E(ANGL)=2602.041 | | E(DIHE)=1848.490 E(IMPR)=178.903 E(VDW )=717.973 E(ELEC)=-21688.994 | | E(HARM)=0.000 E(CDIH)=20.310 E(NCS )=0.000 E(NOE )=64.985 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.745 E(kin)=74.292 temperature=4.251 | | Etotal =136.102 grad(E)=0.472 E(BOND)=77.726 E(ANGL)=57.293 | | E(DIHE)=15.532 E(IMPR)=5.417 E(VDW )=48.715 E(ELEC)=163.157 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=5.189 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5012.032 E(kin)=8636.694 temperature=494.193 | | Etotal =-13648.725 grad(E)=35.154 E(BOND)=3227.935 E(ANGL)=2460.580 | | E(DIHE)=1843.281 E(IMPR)=162.776 E(VDW )=1178.360 E(ELEC)=-22608.371 | | E(HARM)=0.000 E(CDIH)=20.732 E(NCS )=0.000 E(NOE )=65.981 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=744.699 E(kin)=106.824 temperature=6.112 | | Etotal =705.928 grad(E)=0.770 E(BOND)=110.954 E(ANGL)=151.202 | | E(DIHE)=24.699 E(IMPR)=16.457 E(VDW )=471.289 E(ELEC)=954.730 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=7.909 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 749465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3992.753 E(kin)=8617.743 temperature=493.109 | | Etotal =-12610.495 grad(E)=36.377 E(BOND)=3279.395 E(ANGL)=2667.757 | | E(DIHE)=1841.184 E(IMPR)=178.316 E(VDW )=553.910 E(ELEC)=-21222.141 | | E(HARM)=0.000 E(CDIH)=17.998 E(NCS )=0.000 E(NOE )=73.087 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4040.729 E(kin)=8729.835 temperature=499.523 | | Etotal =-12770.564 grad(E)=35.908 E(BOND)=3301.997 E(ANGL)=2592.516 | | E(DIHE)=1822.100 E(IMPR)=181.590 E(VDW )=551.110 E(ELEC)=-21307.157 | | E(HARM)=0.000 E(CDIH)=18.759 E(NCS )=0.000 E(NOE )=68.521 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.302 E(kin)=87.074 temperature=4.982 | | Etotal =94.285 grad(E)=0.584 E(BOND)=93.683 E(ANGL)=62.799 | | E(DIHE)=10.498 E(IMPR)=5.255 E(VDW )=48.513 E(ELEC)=94.978 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=9.289 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4769.206 E(kin)=8659.979 temperature=495.526 | | Etotal =-13429.185 grad(E)=35.343 E(BOND)=3246.450 E(ANGL)=2493.564 | | E(DIHE)=1837.986 E(IMPR)=167.480 E(VDW )=1021.548 E(ELEC)=-22283.068 | | E(HARM)=0.000 E(CDIH)=20.239 E(NCS )=0.000 E(NOE )=66.616 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=770.100 E(kin)=109.912 temperature=6.289 | | Etotal =721.503 grad(E)=0.798 E(BOND)=111.605 E(ANGL)=146.275 | | E(DIHE)=23.858 E(IMPR)=16.625 E(VDW )=490.861 E(ELEC)=1001.676 | | E(HARM)=0.000 E(CDIH)=5.690 E(NCS )=0.000 E(NOE )=8.348 | | 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 741025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3700.491 E(kin)=8809.440 temperature=504.078 | | Etotal =-12509.932 grad(E)=35.613 E(BOND)=3268.438 E(ANGL)=2551.547 | | E(DIHE)=1836.962 E(IMPR)=182.855 E(VDW )=549.672 E(ELEC)=-20982.853 | | E(HARM)=0.000 E(CDIH)=17.400 E(NCS )=0.000 E(NOE )=66.049 | | 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)=-3844.807 E(kin)=8703.466 temperature=498.014 | | Etotal =-12548.273 grad(E)=36.158 E(BOND)=3316.771 E(ANGL)=2603.596 | | E(DIHE)=1854.637 E(IMPR)=174.133 E(VDW )=553.512 E(ELEC)=-21138.955 | | E(HARM)=0.000 E(CDIH)=19.705 E(NCS )=0.000 E(NOE )=68.327 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.640 E(kin)=85.221 temperature=4.876 | | Etotal =107.332 grad(E)=0.558 E(BOND)=87.483 E(ANGL)=61.081 | | E(DIHE)=14.401 E(IMPR)=6.567 E(VDW )=17.937 E(ELEC)=100.882 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=4.897 | | E(COUP)=0.000 E(CARB)=0.000 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)=-4584.326 E(kin)=8668.676 temperature=496.023 | | Etotal =-13253.003 grad(E)=35.506 E(BOND)=3260.515 E(ANGL)=2515.571 | | E(DIHE)=1841.316 E(IMPR)=168.810 E(VDW )=927.941 E(ELEC)=-22054.245 | | E(HARM)=0.000 E(CDIH)=20.132 E(NCS )=0.000 E(NOE )=66.958 | | 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 250 steps ----------------------- | E(kin)+E(total)=782.391 E(kin)=106.862 temperature=6.115 | | Etotal =736.830 grad(E)=0.824 E(BOND)=110.844 E(ANGL)=140.714 | | E(DIHE)=23.264 E(IMPR)=15.389 E(VDW )=477.356 E(ELEC)=1007.054 | | E(HARM)=0.000 E(CDIH)=5.409 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 | ------------------------------------------------------------------------------- NBONDS: found 733775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3747.072 E(kin)=8723.308 temperature=499.149 | | Etotal =-12470.381 grad(E)=35.825 E(BOND)=3386.479 E(ANGL)=2572.946 | | E(DIHE)=1832.604 E(IMPR)=181.914 E(VDW )=549.946 E(ELEC)=-21086.993 | | E(HARM)=0.000 E(CDIH)=23.820 E(NCS )=0.000 E(NOE )=68.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3676.414 E(kin)=8742.302 temperature=500.236 | | Etotal =-12418.716 grad(E)=36.280 E(BOND)=3331.504 E(ANGL)=2629.972 | | E(DIHE)=1842.243 E(IMPR)=181.761 E(VDW )=542.519 E(ELEC)=-21027.247 | | E(HARM)=0.000 E(CDIH)=21.650 E(NCS )=0.000 E(NOE )=58.880 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.392 E(kin)=78.315 temperature=4.481 | | Etotal =84.424 grad(E)=0.508 E(BOND)=91.247 E(ANGL)=61.781 | | E(DIHE)=7.461 E(IMPR)=8.062 E(VDW )=45.701 E(ELEC)=80.896 | | E(HARM)=0.000 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=6.505 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-4433.008 E(kin)=8680.947 temperature=496.725 | | Etotal =-13113.955 grad(E)=35.635 E(BOND)=3272.346 E(ANGL)=2534.638 | | E(DIHE)=1841.471 E(IMPR)=170.969 E(VDW )=863.704 E(ELEC)=-21883.079 | | E(HARM)=0.000 E(CDIH)=20.385 E(NCS )=0.000 E(NOE )=65.612 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=790.384 E(kin)=106.261 temperature=6.080 | | Etotal =741.816 grad(E)=0.832 E(BOND)=111.024 E(ANGL)=137.674 | | E(DIHE)=21.457 E(IMPR)=15.214 E(VDW )=459.207 E(ELEC)=996.349 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=8.183 | | 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 730085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3631.447 E(kin)=8771.452 temperature=501.904 | | Etotal =-12402.899 grad(E)=35.884 E(BOND)=3363.074 E(ANGL)=2594.407 | | E(DIHE)=1848.936 E(IMPR)=176.272 E(VDW )=665.143 E(ELEC)=-21152.985 | | E(HARM)=0.000 E(CDIH)=28.463 E(NCS )=0.000 E(NOE )=73.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3679.596 E(kin)=8726.447 temperature=499.329 | | Etotal =-12406.044 grad(E)=36.223 E(BOND)=3319.679 E(ANGL)=2650.302 | | E(DIHE)=1843.782 E(IMPR)=181.066 E(VDW )=619.390 E(ELEC)=-21111.684 | | E(HARM)=0.000 E(CDIH)=21.186 E(NCS )=0.000 E(NOE )=70.234 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.390 E(kin)=71.477 temperature=4.090 | | Etotal =78.280 grad(E)=0.357 E(BOND)=94.481 E(ANGL)=48.061 | | E(DIHE)=12.274 E(IMPR)=4.371 E(VDW )=48.302 E(ELEC)=60.686 | | E(HARM)=0.000 E(CDIH)=6.294 E(NCS )=0.000 E(NOE )=4.857 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4325.377 E(kin)=8687.447 temperature=497.097 | | Etotal =-13012.825 grad(E)=35.719 E(BOND)=3279.108 E(ANGL)=2551.161 | | E(DIHE)=1841.801 E(IMPR)=172.411 E(VDW )=828.802 E(ELEC)=-21772.880 | | E(HARM)=0.000 E(CDIH)=20.500 E(NCS )=0.000 E(NOE )=66.272 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=777.933 E(kin)=103.255 temperature=5.908 | | Etotal =730.697 grad(E)=0.808 E(BOND)=110.068 E(ANGL)=134.962 | | E(DIHE)=20.416 E(IMPR)=14.616 E(VDW )=434.037 E(ELEC)=961.398 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=7.961 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 727542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3700.136 E(kin)=8635.406 temperature=494.119 | | Etotal =-12335.541 grad(E)=36.418 E(BOND)=3433.434 E(ANGL)=2653.580 | | E(DIHE)=1851.409 E(IMPR)=185.985 E(VDW )=615.662 E(ELEC)=-21150.574 | | E(HARM)=0.000 E(CDIH)=19.072 E(NCS )=0.000 E(NOE )=55.890 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3704.630 E(kin)=8744.247 temperature=500.347 | | Etotal =-12448.876 grad(E)=36.243 E(BOND)=3332.325 E(ANGL)=2653.073 | | E(DIHE)=1848.887 E(IMPR)=175.782 E(VDW )=660.584 E(ELEC)=-21200.930 | | E(HARM)=0.000 E(CDIH)=23.107 E(NCS )=0.000 E(NOE )=58.297 | | 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)=64.648 E(kin)=75.646 temperature=4.328 | | Etotal =93.285 grad(E)=0.375 E(BOND)=80.659 E(ANGL)=53.798 | | E(DIHE)=7.890 E(IMPR)=6.137 E(VDW )=25.363 E(ELEC)=74.727 | | E(HARM)=0.000 E(CDIH)=6.895 E(NCS )=0.000 E(NOE )=8.086 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4247.784 E(kin)=8694.547 temperature=497.504 | | Etotal =-12942.331 grad(E)=35.784 E(BOND)=3285.760 E(ANGL)=2563.900 | | E(DIHE)=1842.687 E(IMPR)=172.833 E(VDW )=807.774 E(ELEC)=-21701.386 | | E(HARM)=0.000 E(CDIH)=20.826 E(NCS )=0.000 E(NOE )=65.275 | | 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 400 steps ----------------------- | E(kin)+E(total)=756.439 E(kin)=101.966 temperature=5.835 | | Etotal =709.261 grad(E)=0.787 E(BOND)=108.275 E(ANGL)=132.044 | | E(DIHE)=19.442 E(IMPR)=13.888 E(VDW )=409.897 E(ELEC)=919.362 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=8.402 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 724620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3694.820 E(kin)=8774.525 temperature=502.080 | | Etotal =-12469.345 grad(E)=35.992 E(BOND)=3345.089 E(ANGL)=2628.013 | | E(DIHE)=1810.869 E(IMPR)=175.550 E(VDW )=608.254 E(ELEC)=-21119.343 | | E(HARM)=0.000 E(CDIH)=17.591 E(NCS )=0.000 E(NOE )=64.632 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3676.786 E(kin)=8740.782 temperature=500.149 | | Etotal =-12417.567 grad(E)=36.216 E(BOND)=3324.722 E(ANGL)=2623.872 | | E(DIHE)=1822.666 E(IMPR)=174.221 E(VDW )=663.524 E(ELEC)=-21110.770 | | E(HARM)=0.000 E(CDIH)=18.780 E(NCS )=0.000 E(NOE )=65.419 | | 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)=17.240 E(kin)=41.860 temperature=2.395 | | Etotal =42.666 grad(E)=0.168 E(BOND)=65.587 E(ANGL)=46.678 | | E(DIHE)=14.076 E(IMPR)=8.701 E(VDW )=59.547 E(ELEC)=76.086 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=10.817 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-4184.340 E(kin)=8699.684 temperature=497.798 | | Etotal =-12884.024 grad(E)=35.832 E(BOND)=3290.089 E(ANGL)=2570.564 | | E(DIHE)=1840.462 E(IMPR)=172.987 E(VDW )=791.747 E(ELEC)=-21635.762 | | E(HARM)=0.000 E(CDIH)=20.598 E(NCS )=0.000 E(NOE )=65.291 | | E(COUP)=0.000 E(CARB)=0.000 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)=735.429 E(kin)=98.223 temperature=5.620 | | Etotal =688.881 grad(E)=0.756 E(BOND)=105.113 E(ANGL)=126.868 | | E(DIHE)=19.939 E(IMPR)=13.418 E(VDW )=389.610 E(ELEC)=886.797 | | E(HARM)=0.000 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=8.704 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 722422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3475.824 E(kin)=8674.414 temperature=496.352 | | Etotal =-12150.238 grad(E)=36.716 E(BOND)=3427.843 E(ANGL)=2751.996 | | E(DIHE)=1820.061 E(IMPR)=180.293 E(VDW )=588.308 E(ELEC)=-21007.091 | | E(HARM)=0.000 E(CDIH)=21.092 E(NCS )=0.000 E(NOE )=67.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3568.824 E(kin)=8710.009 temperature=498.388 | | Etotal =-12278.833 grad(E)=36.282 E(BOND)=3333.980 E(ANGL)=2660.383 | | E(DIHE)=1819.706 E(IMPR)=176.521 E(VDW )=623.275 E(ELEC)=-20976.221 | | E(HARM)=0.000 E(CDIH)=20.248 E(NCS )=0.000 E(NOE )=63.276 | | 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 50 steps ----------------------- | E(kin)+E(total)=77.952 E(kin)=47.518 temperature=2.719 | | Etotal =83.465 grad(E)=0.224 E(BOND)=66.074 E(ANGL)=42.242 | | E(DIHE)=9.284 E(IMPR)=4.437 E(VDW )=24.319 E(ELEC)=81.047 | | E(HARM)=0.000 E(CDIH)=4.685 E(NCS )=0.000 E(NOE )=7.458 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4122.788 E(kin)=8700.717 temperature=497.857 | | Etotal =-12823.505 grad(E)=35.877 E(BOND)=3294.478 E(ANGL)=2579.546 | | E(DIHE)=1838.387 E(IMPR)=173.340 E(VDW )=774.899 E(ELEC)=-21569.808 | | E(HARM)=0.000 E(CDIH)=20.563 E(NCS )=0.000 E(NOE )=65.090 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=722.133 E(kin)=94.437 temperature=5.404 | | Etotal =678.793 grad(E)=0.734 E(BOND)=102.732 E(ANGL)=124.059 | | E(DIHE)=20.130 E(IMPR)=12.850 E(VDW )=373.135 E(ELEC)=864.624 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=8.608 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 721007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3534.676 E(kin)=8737.873 temperature=499.983 | | Etotal =-12272.548 grad(E)=36.393 E(BOND)=3384.926 E(ANGL)=2732.067 | | E(DIHE)=1824.369 E(IMPR)=207.771 E(VDW )=592.784 E(ELEC)=-21107.508 | | E(HARM)=0.000 E(CDIH)=26.567 E(NCS )=0.000 E(NOE )=66.477 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3497.119 E(kin)=8747.551 temperature=500.536 | | Etotal =-12244.670 grad(E)=36.307 E(BOND)=3318.530 E(ANGL)=2690.392 | | E(DIHE)=1833.852 E(IMPR)=184.977 E(VDW )=557.350 E(ELEC)=-20925.652 | | E(HARM)=0.000 E(CDIH)=24.528 E(NCS )=0.000 E(NOE )=71.353 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.015 E(kin)=39.988 temperature=2.288 | | Etotal =47.577 grad(E)=0.240 E(BOND)=68.220 E(ANGL)=33.782 | | E(DIHE)=8.580 E(IMPR)=8.963 E(VDW )=22.923 E(ELEC)=65.332 | | E(HARM)=0.000 E(CDIH)=4.288 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 550 steps ----------------------------- | E(kin)+E(total)=-4065.909 E(kin)=8704.975 temperature=498.100 | | Etotal =-12770.884 grad(E)=35.916 E(BOND)=3296.665 E(ANGL)=2589.623 | | E(DIHE)=1837.974 E(IMPR)=174.398 E(VDW )=755.122 E(ELEC)=-21511.248 | | E(HARM)=0.000 E(CDIH)=20.924 E(NCS )=0.000 E(NOE )=65.659 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=711.670 E(kin)=91.838 temperature=5.255 | | Etotal =668.408 grad(E)=0.714 E(BOND)=100.326 E(ANGL)=122.925 | | E(DIHE)=19.411 E(IMPR)=12.985 E(VDW )=361.292 E(ELEC)=845.159 | | E(HARM)=0.000 E(CDIH)=5.568 E(NCS )=0.000 E(NOE )=8.584 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 719859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3575.121 E(kin)=8794.505 temperature=503.223 | | Etotal =-12369.626 grad(E)=35.892 E(BOND)=3337.344 E(ANGL)=2628.285 | | E(DIHE)=1825.163 E(IMPR)=194.177 E(VDW )=727.006 E(ELEC)=-21152.023 | | E(HARM)=0.000 E(CDIH)=12.454 E(NCS )=0.000 E(NOE )=57.969 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3547.121 E(kin)=8743.415 temperature=500.300 | | Etotal =-12290.535 grad(E)=36.187 E(BOND)=3324.611 E(ANGL)=2674.756 | | E(DIHE)=1830.413 E(IMPR)=190.774 E(VDW )=676.537 E(ELEC)=-21075.300 | | E(HARM)=0.000 E(CDIH)=21.599 E(NCS )=0.000 E(NOE )=66.075 | | 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)=14.180 E(kin)=47.545 temperature=2.721 | | Etotal =49.324 grad(E)=0.242 E(BOND)=46.932 E(ANGL)=44.409 | | E(DIHE)=5.763 E(IMPR)=12.916 E(VDW )=22.286 E(ELEC)=45.720 | | E(HARM)=0.000 E(CDIH)=8.547 E(NCS )=0.000 E(NOE )=8.434 | | E(COUP)=0.000 E(CARB)=0.000 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)=-4022.677 E(kin)=8708.178 temperature=498.284 | | Etotal =-12730.855 grad(E)=35.939 E(BOND)=3298.994 E(ANGL)=2596.717 | | E(DIHE)=1837.344 E(IMPR)=175.763 E(VDW )=748.573 E(ELEC)=-21474.919 | | E(HARM)=0.000 E(CDIH)=20.980 E(NCS )=0.000 E(NOE )=65.694 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=696.307 E(kin)=89.625 temperature=5.128 | | Etotal =653.733 grad(E)=0.691 E(BOND)=97.313 E(ANGL)=120.704 | | E(DIHE)=18.775 E(IMPR)=13.746 E(VDW )=346.652 E(ELEC)=818.206 | | E(HARM)=0.000 E(CDIH)=5.877 E(NCS )=0.000 E(NOE )=8.572 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 718701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3528.884 E(kin)=8748.077 temperature=500.567 | | Etotal =-12276.960 grad(E)=36.173 E(BOND)=3354.266 E(ANGL)=2637.141 | | E(DIHE)=1822.893 E(IMPR)=202.088 E(VDW )=569.258 E(ELEC)=-20943.504 | | E(HARM)=0.000 E(CDIH)=24.985 E(NCS )=0.000 E(NOE )=55.911 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3534.803 E(kin)=8731.767 temperature=499.633 | | Etotal =-12266.570 grad(E)=36.191 E(BOND)=3316.165 E(ANGL)=2651.085 | | E(DIHE)=1821.389 E(IMPR)=189.289 E(VDW )=621.335 E(ELEC)=-20959.488 | | E(HARM)=0.000 E(CDIH)=21.902 E(NCS )=0.000 E(NOE )=71.754 | | 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)=22.176 E(kin)=38.132 temperature=2.182 | | Etotal =38.099 grad(E)=0.178 E(BOND)=54.895 E(ANGL)=42.180 | | E(DIHE)=7.173 E(IMPR)=5.849 E(VDW )=56.021 E(ELEC)=72.528 | | E(HARM)=0.000 E(CDIH)=5.783 E(NCS )=0.000 E(NOE )=7.147 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-3985.148 E(kin)=8709.992 temperature=498.387 | | Etotal =-12695.140 grad(E)=35.958 E(BOND)=3300.314 E(ANGL)=2600.899 | | E(DIHE)=1836.117 E(IMPR)=176.803 E(VDW )=738.786 E(ELEC)=-21435.271 | | E(HARM)=0.000 E(CDIH)=21.051 E(NCS )=0.000 E(NOE )=66.160 | | 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 650 steps ----------------------- | E(kin)+E(total)=681.533 E(kin)=86.983 temperature=4.977 | | Etotal =640.242 grad(E)=0.669 E(BOND)=94.837 E(ANGL)=117.454 | | E(DIHE)=18.639 E(IMPR)=13.785 E(VDW )=335.134 E(ELEC)=798.268 | | E(HARM)=0.000 E(CDIH)=5.875 E(NCS )=0.000 E(NOE )=8.624 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 718197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3439.115 E(kin)=8763.980 temperature=501.477 | | Etotal =-12203.096 grad(E)=35.850 E(BOND)=3294.925 E(ANGL)=2656.083 | | E(DIHE)=1806.679 E(IMPR)=196.817 E(VDW )=678.144 E(ELEC)=-20930.911 | | E(HARM)=0.000 E(CDIH)=21.218 E(NCS )=0.000 E(NOE )=73.950 | | 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)=-3479.933 E(kin)=8726.498 temperature=499.332 | | Etotal =-12206.431 grad(E)=36.162 E(BOND)=3305.078 E(ANGL)=2677.407 | | E(DIHE)=1823.440 E(IMPR)=195.311 E(VDW )=574.271 E(ELEC)=-20874.944 | | E(HARM)=0.000 E(CDIH)=20.299 E(NCS )=0.000 E(NOE )=72.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.143 E(kin)=52.633 temperature=3.012 | | Etotal =68.235 grad(E)=0.274 E(BOND)=59.737 E(ANGL)=36.933 | | E(DIHE)=12.465 E(IMPR)=6.621 E(VDW )=51.068 E(ELEC)=61.294 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=7.034 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-3949.061 E(kin)=8711.171 temperature=498.455 | | Etotal =-12660.233 grad(E)=35.973 E(BOND)=3300.655 E(ANGL)=2606.364 | | E(DIHE)=1835.211 E(IMPR)=178.125 E(VDW )=727.035 E(ELEC)=-21395.247 | | E(HARM)=0.000 E(CDIH)=20.997 E(NCS )=0.000 E(NOE )=66.628 | | E(COUP)=0.000 E(CARB)=0.000 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)=669.625 E(kin)=85.098 temperature=4.869 | | Etotal =629.924 grad(E)=0.651 E(BOND)=92.779 E(ANGL)=115.307 | | E(DIHE)=18.557 E(IMPR)=14.224 E(VDW )=325.996 E(ELEC)=782.821 | | E(HARM)=0.000 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=8.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3396.112 E(kin)=8725.128 temperature=499.253 | | Etotal =-12121.240 grad(E)=36.321 E(BOND)=3317.447 E(ANGL)=2680.492 | | E(DIHE)=1841.212 E(IMPR)=195.044 E(VDW )=615.278 E(ELEC)=-20868.390 | | E(HARM)=0.000 E(CDIH)=20.313 E(NCS )=0.000 E(NOE )=77.364 | | 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)=-3430.799 E(kin)=8733.316 temperature=499.722 | | Etotal =-12164.115 grad(E)=36.175 E(BOND)=3304.695 E(ANGL)=2705.158 | | E(DIHE)=1825.269 E(IMPR)=195.271 E(VDW )=606.720 E(ELEC)=-20890.829 | | E(HARM)=0.000 E(CDIH)=20.903 E(NCS )=0.000 E(NOE )=68.699 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.873 E(kin)=44.361 temperature=2.538 | | Etotal =48.087 grad(E)=0.249 E(BOND)=64.520 E(ANGL)=40.911 | | E(DIHE)=7.829 E(IMPR)=6.783 E(VDW )=32.520 E(ELEC)=46.965 | | E(HARM)=0.000 E(CDIH)=5.832 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3914.510 E(kin)=8712.648 temperature=498.539 | | Etotal =-12627.158 grad(E)=35.986 E(BOND)=3300.924 E(ANGL)=2612.950 | | E(DIHE)=1834.549 E(IMPR)=179.268 E(VDW )=719.014 E(ELEC)=-21361.619 | | E(HARM)=0.000 E(CDIH)=20.991 E(NCS )=0.000 E(NOE )=66.766 | | 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 750 steps ----------------------- | E(kin)+E(total)=659.724 E(kin)=83.190 temperature=4.760 | | Etotal =621.144 grad(E)=0.634 E(BOND)=91.174 E(ANGL)=114.578 | | E(DIHE)=18.211 E(IMPR)=14.498 E(VDW )=316.481 E(ELEC)=766.768 | | E(HARM)=0.000 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=8.636 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 718578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3525.261 E(kin)=8713.740 temperature=498.602 | | Etotal =-12239.001 grad(E)=36.329 E(BOND)=3345.102 E(ANGL)=2630.337 | | E(DIHE)=1843.010 E(IMPR)=191.566 E(VDW )=613.725 E(ELEC)=-20947.352 | | E(HARM)=0.000 E(CDIH)=16.944 E(NCS )=0.000 E(NOE )=67.668 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3456.956 E(kin)=8754.758 temperature=500.949 | | Etotal =-12211.713 grad(E)=36.159 E(BOND)=3308.679 E(ANGL)=2665.756 | | E(DIHE)=1843.954 E(IMPR)=191.353 E(VDW )=610.573 E(ELEC)=-20916.073 | | E(HARM)=0.000 E(CDIH)=19.224 E(NCS )=0.000 E(NOE )=64.820 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.828 E(kin)=37.393 temperature=2.140 | | Etotal =52.612 grad(E)=0.252 E(BOND)=53.786 E(ANGL)=45.891 | | E(DIHE)=11.201 E(IMPR)=3.988 E(VDW )=14.848 E(ELEC)=55.121 | | E(HARM)=0.000 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=7.960 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3885.913 E(kin)=8715.280 temperature=498.690 | | Etotal =-12601.193 grad(E)=35.997 E(BOND)=3301.409 E(ANGL)=2616.251 | | E(DIHE)=1835.136 E(IMPR)=180.024 E(VDW )=712.236 E(ELEC)=-21333.773 | | E(HARM)=0.000 E(CDIH)=20.880 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=648.371 E(kin)=81.727 temperature=4.676 | | Etotal =609.912 grad(E)=0.619 E(BOND)=89.317 E(ANGL)=112.262 | | E(DIHE)=17.998 E(IMPR)=14.374 E(VDW )=307.576 E(ELEC)=750.339 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=8.608 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 719931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3540.352 E(kin)=8739.895 temperature=500.098 | | Etotal =-12280.246 grad(E)=36.157 E(BOND)=3291.317 E(ANGL)=2646.114 | | E(DIHE)=1826.357 E(IMPR)=183.518 E(VDW )=530.103 E(ELEC)=-20839.640 | | E(HARM)=0.000 E(CDIH)=17.023 E(NCS )=0.000 E(NOE )=64.961 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3552.994 E(kin)=8740.253 temperature=500.119 | | Etotal =-12293.247 grad(E)=36.135 E(BOND)=3294.348 E(ANGL)=2621.123 | | E(DIHE)=1832.433 E(IMPR)=177.764 E(VDW )=608.731 E(ELEC)=-20921.720 | | E(HARM)=0.000 E(CDIH)=20.153 E(NCS )=0.000 E(NOE )=73.921 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.724 E(kin)=56.023 temperature=3.206 | | Etotal =58.127 grad(E)=0.237 E(BOND)=56.391 E(ANGL)=47.366 | | E(DIHE)=11.209 E(IMPR)=6.093 E(VDW )=36.814 E(ELEC)=51.579 | | E(HARM)=0.000 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=10.869 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3866.330 E(kin)=8716.749 temperature=498.774 | | Etotal =-12583.078 grad(E)=36.005 E(BOND)=3300.993 E(ANGL)=2616.537 | | E(DIHE)=1834.977 E(IMPR)=179.891 E(VDW )=706.148 E(ELEC)=-21309.534 | | E(HARM)=0.000 E(CDIH)=20.838 E(NCS )=0.000 E(NOE )=67.072 | | E(COUP)=0.000 E(CARB)=0.000 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)=633.907 E(kin)=80.657 temperature=4.615 | | Etotal =596.288 grad(E)=0.604 E(BOND)=87.738 E(ANGL)=109.520 | | E(DIHE)=17.683 E(IMPR)=14.033 E(VDW )=299.518 E(ELEC)=734.471 | | E(HARM)=0.000 E(CDIH)=5.710 E(NCS )=0.000 E(NOE )=8.923 | | 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 722034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3438.314 E(kin)=8747.499 temperature=500.533 | | Etotal =-12185.813 grad(E)=36.263 E(BOND)=3299.682 E(ANGL)=2636.181 | | E(DIHE)=1852.223 E(IMPR)=184.719 E(VDW )=667.658 E(ELEC)=-20910.326 | | E(HARM)=0.000 E(CDIH)=30.263 E(NCS )=0.000 E(NOE )=53.787 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3455.566 E(kin)=8726.108 temperature=499.310 | | Etotal =-12181.674 grad(E)=36.206 E(BOND)=3303.082 E(ANGL)=2660.779 | | E(DIHE)=1843.136 E(IMPR)=179.680 E(VDW )=601.868 E(ELEC)=-20856.933 | | E(HARM)=0.000 E(CDIH)=20.123 E(NCS )=0.000 E(NOE )=66.591 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.658 E(kin)=61.440 temperature=3.516 | | Etotal =68.444 grad(E)=0.203 E(BOND)=63.465 E(ANGL)=44.464 | | E(DIHE)=10.543 E(IMPR)=6.779 E(VDW )=46.368 E(ELEC)=68.995 | | E(HARM)=0.000 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=7.658 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3843.509 E(kin)=8717.269 temperature=498.804 | | Etotal =-12560.778 grad(E)=36.016 E(BOND)=3301.109 E(ANGL)=2618.995 | | E(DIHE)=1835.431 E(IMPR)=179.879 E(VDW )=700.354 E(ELEC)=-21284.390 | | E(HARM)=0.000 E(CDIH)=20.798 E(NCS )=0.000 E(NOE )=67.045 | | 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 900 steps ----------------------- | E(kin)+E(total)=623.301 E(kin)=79.740 temperature=4.563 | | Etotal =586.958 grad(E)=0.591 E(BOND)=86.570 E(ANGL)=107.428 | | E(DIHE)=17.464 E(IMPR)=13.731 E(VDW )=292.262 E(ELEC)=721.450 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=8.858 | | 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 725267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3518.309 E(kin)=8789.312 temperature=502.926 | | Etotal =-12307.621 grad(E)=36.059 E(BOND)=3169.562 E(ANGL)=2683.151 | | E(DIHE)=1824.011 E(IMPR)=198.294 E(VDW )=632.035 E(ELEC)=-20890.500 | | E(HARM)=0.000 E(CDIH)=19.430 E(NCS )=0.000 E(NOE )=56.397 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3490.935 E(kin)=8748.501 temperature=500.591 | | Etotal =-12239.436 grad(E)=36.094 E(BOND)=3297.681 E(ANGL)=2625.508 | | E(DIHE)=1831.839 E(IMPR)=181.043 E(VDW )=652.340 E(ELEC)=-20908.329 | | E(HARM)=0.000 E(CDIH)=21.659 E(NCS )=0.000 E(NOE )=58.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.396 E(kin)=49.455 temperature=2.830 | | Etotal =50.479 grad(E)=0.175 E(BOND)=57.671 E(ANGL)=45.262 | | E(DIHE)=11.481 E(IMPR)=11.425 E(VDW )=14.803 E(ELEC)=39.610 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=6.499 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3824.953 E(kin)=8718.912 temperature=498.898 | | Etotal =-12543.865 grad(E)=36.020 E(BOND)=3300.929 E(ANGL)=2619.338 | | E(DIHE)=1835.242 E(IMPR)=179.940 E(VDW )=697.827 E(ELEC)=-21264.597 | | E(HARM)=0.000 E(CDIH)=20.843 E(NCS )=0.000 E(NOE )=66.613 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=611.793 E(kin)=78.747 temperature=4.506 | | Etotal =575.908 grad(E)=0.577 E(BOND)=85.297 E(ANGL)=105.087 | | E(DIHE)=17.219 E(IMPR)=13.622 E(VDW )=284.689 E(ELEC)=707.270 | | E(HARM)=0.000 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=8.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3467.212 E(kin)=8668.177 temperature=495.995 | | Etotal =-12135.388 grad(E)=36.630 E(BOND)=3255.337 E(ANGL)=2706.539 | | E(DIHE)=1820.599 E(IMPR)=187.773 E(VDW )=590.723 E(ELEC)=-20795.451 | | E(HARM)=0.000 E(CDIH)=19.765 E(NCS )=0.000 E(NOE )=79.326 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3496.059 E(kin)=8732.059 temperature=499.650 | | Etotal =-12228.118 grad(E)=36.007 E(BOND)=3272.908 E(ANGL)=2650.174 | | E(DIHE)=1833.051 E(IMPR)=187.235 E(VDW )=616.880 E(ELEC)=-20873.980 | | E(HARM)=0.000 E(CDIH)=19.725 E(NCS )=0.000 E(NOE )=65.890 | | 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)=29.275 E(kin)=71.107 temperature=4.069 | | Etotal =77.268 grad(E)=0.443 E(BOND)=64.367 E(ANGL)=48.301 | | E(DIHE)=8.309 E(IMPR)=4.514 E(VDW )=41.599 E(ELEC)=66.876 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=7.317 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3808.508 E(kin)=8719.570 temperature=498.935 | | Etotal =-12528.078 grad(E)=36.020 E(BOND)=3299.528 E(ANGL)=2620.880 | | E(DIHE)=1835.132 E(IMPR)=180.305 E(VDW )=693.780 E(ELEC)=-21245.066 | | E(HARM)=0.000 E(CDIH)=20.787 E(NCS )=0.000 E(NOE )=66.577 | | 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 1000 steps ----------------------- | E(kin)+E(total)=600.631 E(kin)=78.435 temperature=4.488 | | Etotal =565.792 grad(E)=0.571 E(BOND)=84.595 E(ANGL)=103.213 | | E(DIHE)=16.893 E(IMPR)=13.410 E(VDW )=278.196 E(ELEC)=694.759 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=8.868 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 729473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3533.137 E(kin)=8808.480 temperature=504.023 | | Etotal =-12341.617 grad(E)=36.043 E(BOND)=3133.859 E(ANGL)=2580.321 | | E(DIHE)=1840.258 E(IMPR)=180.123 E(VDW )=597.505 E(ELEC)=-20774.319 | | E(HARM)=0.000 E(CDIH)=20.313 E(NCS )=0.000 E(NOE )=80.323 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3486.020 E(kin)=8750.242 temperature=500.690 | | Etotal =-12236.262 grad(E)=36.008 E(BOND)=3266.575 E(ANGL)=2631.963 | | E(DIHE)=1844.240 E(IMPR)=183.240 E(VDW )=634.352 E(ELEC)=-20879.376 | | E(HARM)=0.000 E(CDIH)=20.473 E(NCS )=0.000 E(NOE )=62.271 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.840 E(kin)=67.817 temperature=3.881 | | Etotal =72.050 grad(E)=0.345 E(BOND)=67.056 E(ANGL)=56.817 | | E(DIHE)=9.194 E(IMPR)=3.110 E(VDW )=29.255 E(ELEC)=44.504 | | E(HARM)=0.000 E(CDIH)=6.424 E(NCS )=0.000 E(NOE )=9.138 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-3793.152 E(kin)=8721.030 temperature=499.019 | | Etotal =-12514.182 grad(E)=36.019 E(BOND)=3297.959 E(ANGL)=2621.407 | | E(DIHE)=1835.566 E(IMPR)=180.445 E(VDW )=690.950 E(ELEC)=-21227.653 | | E(HARM)=0.000 E(CDIH)=20.772 E(NCS )=0.000 E(NOE )=66.371 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=590.180 E(kin)=78.236 temperature=4.477 | | Etotal =555.865 grad(E)=0.562 E(BOND)=84.136 E(ANGL)=101.514 | | E(DIHE)=16.720 E(IMPR)=13.119 E(VDW )=271.861 E(ELEC)=682.542 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=8.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3544.758 E(kin)=8722.851 temperature=499.123 | | Etotal =-12267.608 grad(E)=35.987 E(BOND)=3257.202 E(ANGL)=2621.014 | | E(DIHE)=1840.515 E(IMPR)=201.621 E(VDW )=558.827 E(ELEC)=-20851.497 | | E(HARM)=0.000 E(CDIH)=29.666 E(NCS )=0.000 E(NOE )=75.045 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3530.245 E(kin)=8735.926 temperature=499.871 | | Etotal =-12266.171 grad(E)=35.918 E(BOND)=3254.372 E(ANGL)=2614.224 | | E(DIHE)=1837.114 E(IMPR)=185.321 E(VDW )=551.436 E(ELEC)=-20801.149 | | E(HARM)=0.000 E(CDIH)=21.781 E(NCS )=0.000 E(NOE )=70.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.889 E(kin)=50.575 temperature=2.894 | | Etotal =55.352 grad(E)=0.341 E(BOND)=35.857 E(ANGL)=43.931 | | E(DIHE)=6.725 E(IMPR)=4.566 E(VDW )=29.746 E(ELEC)=70.458 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=7.302 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-3781.201 E(kin)=8721.707 temperature=499.058 | | Etotal =-12502.909 grad(E)=36.015 E(BOND)=3295.978 E(ANGL)=2621.081 | | E(DIHE)=1835.636 E(IMPR)=180.666 E(VDW )=684.609 E(ELEC)=-21208.266 | | E(HARM)=0.000 E(CDIH)=20.818 E(NCS )=0.000 E(NOE )=66.570 | | 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 1100 steps ----------------------- | E(kin)+E(total)=579.229 E(kin)=77.256 temperature=4.421 | | Etotal =545.664 grad(E)=0.554 E(BOND)=83.054 E(ANGL)=99.632 | | E(DIHE)=16.402 E(IMPR)=12.894 E(VDW )=267.271 E(ELEC)=672.909 | | E(HARM)=0.000 E(CDIH)=5.592 E(NCS )=0.000 E(NOE )=8.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3563.802 E(kin)=8751.455 temperature=500.760 | | Etotal =-12315.256 grad(E)=35.740 E(BOND)=3275.377 E(ANGL)=2584.760 | | E(DIHE)=1828.269 E(IMPR)=174.682 E(VDW )=551.937 E(ELEC)=-20813.052 | | E(HARM)=0.000 E(CDIH)=22.376 E(NCS )=0.000 E(NOE )=60.394 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3574.712 E(kin)=8741.101 temperature=500.167 | | Etotal =-12315.813 grad(E)=35.877 E(BOND)=3252.783 E(ANGL)=2643.783 | | E(DIHE)=1824.954 E(IMPR)=184.538 E(VDW )=539.190 E(ELEC)=-20852.577 | | E(HARM)=0.000 E(CDIH)=25.000 E(NCS )=0.000 E(NOE )=66.516 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.819 E(kin)=48.129 temperature=2.754 | | Etotal =53.254 grad(E)=0.230 E(BOND)=46.726 E(ANGL)=42.536 | | E(DIHE)=12.253 E(IMPR)=7.277 E(VDW )=15.262 E(ELEC)=48.147 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=12.143 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-3772.224 E(kin)=8722.551 temperature=499.106 | | Etotal =-12494.774 grad(E)=36.009 E(BOND)=3294.099 E(ANGL)=2622.068 | | E(DIHE)=1835.172 E(IMPR)=180.835 E(VDW )=678.286 E(ELEC)=-21192.801 | | E(HARM)=0.000 E(CDIH)=21.000 E(NCS )=0.000 E(NOE )=66.567 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=568.097 E(kin)=76.324 temperature=4.367 | | Etotal =535.148 grad(E)=0.545 E(BOND)=82.283 E(ANGL)=97.954 | | E(DIHE)=16.389 E(IMPR)=12.726 E(VDW )=263.092 E(ELEC)=662.179 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=9.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3555.489 E(kin)=8822.272 temperature=504.812 | | Etotal =-12377.762 grad(E)=35.312 E(BOND)=3234.320 E(ANGL)=2630.485 | | E(DIHE)=1820.980 E(IMPR)=186.489 E(VDW )=489.887 E(ELEC)=-20828.291 | | E(HARM)=0.000 E(CDIH)=19.907 E(NCS )=0.000 E(NOE )=68.462 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3579.715 E(kin)=8737.844 temperature=499.981 | | Etotal =-12317.559 grad(E)=35.793 E(BOND)=3236.978 E(ANGL)=2611.536 | | E(DIHE)=1823.348 E(IMPR)=184.196 E(VDW )=521.456 E(ELEC)=-20780.711 | | E(HARM)=0.000 E(CDIH)=19.691 E(NCS )=0.000 E(NOE )=65.946 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.405 E(kin)=61.276 temperature=3.506 | | Etotal =74.401 grad(E)=0.264 E(BOND)=51.519 E(ANGL)=44.388 | | E(DIHE)=5.554 E(IMPR)=5.314 E(VDW )=25.974 E(ELEC)=44.261 | | E(HARM)=0.000 E(CDIH)=4.594 E(NCS )=0.000 E(NOE )=9.518 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3764.202 E(kin)=8723.188 temperature=499.142 | | Etotal =-12487.390 grad(E)=36.000 E(BOND)=3291.719 E(ANGL)=2621.629 | | E(DIHE)=1834.679 E(IMPR)=180.975 E(VDW )=671.751 E(ELEC)=-21175.631 | | E(HARM)=0.000 E(CDIH)=20.946 E(NCS )=0.000 E(NOE )=66.541 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=557.552 E(kin)=75.818 temperature=4.338 | | Etotal =525.295 grad(E)=0.538 E(BOND)=82.032 E(ANGL)=96.342 | | E(DIHE)=16.256 E(IMPR)=12.523 E(VDW )=259.507 E(ELEC)=653.509 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=9.092 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 736120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3536.632 E(kin)=8780.642 temperature=502.430 | | Etotal =-12317.275 grad(E)=35.604 E(BOND)=3241.583 E(ANGL)=2666.592 | | E(DIHE)=1821.343 E(IMPR)=182.275 E(VDW )=614.743 E(ELEC)=-20944.546 | | E(HARM)=0.000 E(CDIH)=20.437 E(NCS )=0.000 E(NOE )=80.299 | | 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)=-3564.153 E(kin)=8735.444 temperature=499.844 | | Etotal =-12299.597 grad(E)=35.790 E(BOND)=3226.858 E(ANGL)=2619.065 | | E(DIHE)=1835.995 E(IMPR)=189.907 E(VDW )=577.623 E(ELEC)=-20837.355 | | E(HARM)=0.000 E(CDIH)=18.525 E(NCS )=0.000 E(NOE )=69.784 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.173 E(kin)=55.105 temperature=3.153 | | Etotal =62.959 grad(E)=0.366 E(BOND)=43.879 E(ANGL)=44.112 | | E(DIHE)=8.465 E(IMPR)=8.215 E(VDW )=46.735 E(ELEC)=49.111 | | E(HARM)=0.000 E(CDIH)=4.119 E(NCS )=0.000 E(NOE )=11.052 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3756.200 E(kin)=8723.678 temperature=499.170 | | Etotal =-12479.878 grad(E)=35.991 E(BOND)=3289.125 E(ANGL)=2621.527 | | E(DIHE)=1834.732 E(IMPR)=181.332 E(VDW )=667.986 E(ELEC)=-21162.100 | | E(HARM)=0.000 E(CDIH)=20.849 E(NCS )=0.000 E(NOE )=66.671 | | 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 1250 steps ----------------------- | E(kin)+E(total)=547.723 E(kin)=75.138 temperature=4.299 | | Etotal =516.150 grad(E)=0.534 E(BOND)=81.846 E(ANGL)=94.808 | | E(DIHE)=16.020 E(IMPR)=12.503 E(VDW )=255.103 E(ELEC)=643.803 | | E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=9.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3576.159 E(kin)=8630.040 temperature=493.812 | | Etotal =-12206.200 grad(E)=35.742 E(BOND)=3164.152 E(ANGL)=2730.338 | | E(DIHE)=1824.455 E(IMPR)=215.194 E(VDW )=640.648 E(ELEC)=-20855.593 | | E(HARM)=0.000 E(CDIH)=13.161 E(NCS )=0.000 E(NOE )=61.446 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3606.336 E(kin)=8739.981 temperature=500.103 | | Etotal =-12346.317 grad(E)=35.716 E(BOND)=3236.165 E(ANGL)=2638.898 | | E(DIHE)=1818.768 E(IMPR)=193.375 E(VDW )=652.869 E(ELEC)=-20967.893 | | E(HARM)=0.000 E(CDIH)=17.495 E(NCS )=0.000 E(NOE )=64.006 | | 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)=39.402 E(kin)=58.265 temperature=3.334 | | Etotal =66.935 grad(E)=0.334 E(BOND)=40.239 E(ANGL)=52.574 | | E(DIHE)=9.558 E(IMPR)=9.353 E(VDW )=23.096 E(ELEC)=58.124 | | E(HARM)=0.000 E(CDIH)=3.077 E(NCS )=0.000 E(NOE )=8.280 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3750.436 E(kin)=8724.305 temperature=499.206 | | Etotal =-12474.741 grad(E)=35.981 E(BOND)=3287.088 E(ANGL)=2622.195 | | E(DIHE)=1834.118 E(IMPR)=181.795 E(VDW )=667.405 E(ELEC)=-21154.630 | | E(HARM)=0.000 E(CDIH)=20.720 E(NCS )=0.000 E(NOE )=66.569 | | E(COUP)=0.000 E(CARB)=0.000 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)=537.915 E(kin)=74.625 temperature=4.270 | | Etotal =506.948 grad(E)=0.530 E(BOND)=81.284 E(ANGL)=93.597 | | E(DIHE)=16.115 E(IMPR)=12.611 E(VDW )=250.207 E(ELEC)=632.507 | | E(HARM)=0.000 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=9.181 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 739457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3433.087 E(kin)=8675.929 temperature=496.438 | | Etotal =-12109.017 grad(E)=36.486 E(BOND)=3282.744 E(ANGL)=2668.115 | | E(DIHE)=1818.995 E(IMPR)=175.690 E(VDW )=501.285 E(ELEC)=-20645.462 | | E(HARM)=0.000 E(CDIH)=23.306 E(NCS )=0.000 E(NOE )=66.310 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3490.915 E(kin)=8723.864 temperature=499.181 | | Etotal =-12214.779 grad(E)=35.883 E(BOND)=3261.732 E(ANGL)=2628.835 | | E(DIHE)=1831.533 E(IMPR)=197.661 E(VDW )=603.767 E(ELEC)=-20818.861 | | E(HARM)=0.000 E(CDIH)=19.082 E(NCS )=0.000 E(NOE )=61.472 | | 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)=25.484 E(kin)=75.124 temperature=4.299 | | Etotal =79.526 grad(E)=0.522 E(BOND)=37.342 E(ANGL)=70.556 | | E(DIHE)=10.489 E(IMPR)=10.999 E(VDW )=49.014 E(ELEC)=96.190 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=8.034 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-3740.824 E(kin)=8724.289 temperature=499.205 | | Etotal =-12465.113 grad(E)=35.977 E(BOND)=3286.149 E(ANGL)=2622.441 | | E(DIHE)=1834.022 E(IMPR)=182.383 E(VDW )=665.048 E(ELEC)=-21142.194 | | E(HARM)=0.000 E(CDIH)=20.659 E(NCS )=0.000 E(NOE )=66.380 | | 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 1350 steps ----------------------- | E(kin)+E(total)=530.152 E(kin)=74.644 temperature=4.271 | | Etotal =500.122 grad(E)=0.530 E(BOND)=80.231 E(ANGL)=92.854 | | E(DIHE)=15.950 E(IMPR)=12.908 E(VDW )=246.005 E(ELEC)=624.189 | | E(HARM)=0.000 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=9.191 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 740071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3458.869 E(kin)=8735.719 temperature=499.859 | | Etotal =-12194.588 grad(E)=36.580 E(BOND)=3286.081 E(ANGL)=2636.662 | | E(DIHE)=1845.277 E(IMPR)=186.159 E(VDW )=540.109 E(ELEC)=-20770.711 | | E(HARM)=0.000 E(CDIH)=21.977 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3424.923 E(kin)=8745.201 temperature=500.402 | | Etotal =-12170.124 grad(E)=35.952 E(BOND)=3267.510 E(ANGL)=2630.745 | | E(DIHE)=1843.955 E(IMPR)=184.262 E(VDW )=498.387 E(ELEC)=-20673.320 | | E(HARM)=0.000 E(CDIH)=19.471 E(NCS )=0.000 E(NOE )=58.866 | | 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)=19.870 E(kin)=78.911 temperature=4.515 | | Etotal =87.435 grad(E)=0.609 E(BOND)=52.498 E(ANGL)=63.795 | | E(DIHE)=12.257 E(IMPR)=4.609 E(VDW )=12.481 E(ELEC)=46.710 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=7.324 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-3729.542 E(kin)=8725.036 temperature=499.248 | | Etotal =-12454.578 grad(E)=35.976 E(BOND)=3285.483 E(ANGL)=2622.737 | | E(DIHE)=1834.377 E(IMPR)=182.450 E(VDW )=659.096 E(ELEC)=-21125.449 | | E(HARM)=0.000 E(CDIH)=20.617 E(NCS )=0.000 E(NOE )=66.112 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=523.903 E(kin)=74.901 temperature=4.286 | | Etotal =494.428 grad(E)=0.533 E(BOND)=79.482 E(ANGL)=91.987 | | E(DIHE)=15.940 E(IMPR)=12.710 E(VDW )=243.555 E(ELEC)=619.149 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=9.237 | | 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 740527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3536.308 E(kin)=8659.153 temperature=495.478 | | Etotal =-12195.461 grad(E)=36.317 E(BOND)=3292.914 E(ANGL)=2639.375 | | E(DIHE)=1827.829 E(IMPR)=179.362 E(VDW )=505.490 E(ELEC)=-20733.294 | | E(HARM)=0.000 E(CDIH)=24.573 E(NCS )=0.000 E(NOE )=68.290 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3472.125 E(kin)=8745.742 temperature=500.433 | | Etotal =-12217.867 grad(E)=35.913 E(BOND)=3248.345 E(ANGL)=2601.067 | | E(DIHE)=1830.515 E(IMPR)=184.631 E(VDW )=556.500 E(ELEC)=-20722.826 | | E(HARM)=0.000 E(CDIH)=18.567 E(NCS )=0.000 E(NOE )=65.335 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.425 E(kin)=73.958 temperature=4.232 | | Etotal =82.402 grad(E)=0.451 E(BOND)=52.641 E(ANGL)=64.320 | | E(DIHE)=10.650 E(IMPR)=3.202 E(VDW )=42.385 E(ELEC)=31.945 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=2.935 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-3720.666 E(kin)=8725.750 temperature=499.289 | | Etotal =-12446.415 grad(E)=35.974 E(BOND)=3284.203 E(ANGL)=2621.990 | | E(DIHE)=1834.244 E(IMPR)=182.525 E(VDW )=655.558 E(ELEC)=-21111.565 | | E(HARM)=0.000 E(CDIH)=20.546 E(NCS )=0.000 E(NOE )=66.085 | | 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 1450 steps ----------------------- | E(kin)+E(total)=516.965 E(kin)=74.964 temperature=4.289 | | Etotal =487.985 grad(E)=0.531 E(BOND)=79.000 E(ANGL)=91.259 | | E(DIHE)=15.802 E(IMPR)=12.509 E(VDW )=240.179 E(ELEC)=612.829 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=9.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3557.333 E(kin)=8779.081 temperature=502.341 | | Etotal =-12336.414 grad(E)=35.340 E(BOND)=3205.941 E(ANGL)=2609.779 | | E(DIHE)=1837.390 E(IMPR)=184.855 E(VDW )=552.925 E(ELEC)=-20839.763 | | E(HARM)=0.000 E(CDIH)=42.623 E(NCS )=0.000 E(NOE )=69.836 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3541.118 E(kin)=8740.730 temperature=500.146 | | Etotal =-12281.848 grad(E)=35.786 E(BOND)=3233.058 E(ANGL)=2625.636 | | E(DIHE)=1835.976 E(IMPR)=181.601 E(VDW )=521.934 E(ELEC)=-20769.039 | | E(HARM)=0.000 E(CDIH)=21.051 E(NCS )=0.000 E(NOE )=67.934 | | 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)=15.902 E(kin)=58.644 temperature=3.356 | | Etotal =64.869 grad(E)=0.483 E(BOND)=59.362 E(ANGL)=60.827 | | E(DIHE)=7.533 E(IMPR)=5.613 E(VDW )=28.968 E(ELEC)=56.506 | | E(HARM)=0.000 E(CDIH)=7.744 E(NCS )=0.000 E(NOE )=8.024 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3714.681 E(kin)=8726.249 temperature=499.318 | | Etotal =-12440.930 grad(E)=35.968 E(BOND)=3282.498 E(ANGL)=2622.112 | | E(DIHE)=1834.301 E(IMPR)=182.494 E(VDW )=651.104 E(ELEC)=-21100.148 | | E(HARM)=0.000 E(CDIH)=20.563 E(NCS )=0.000 E(NOE )=66.146 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=509.305 E(kin)=74.526 temperature=4.264 | | Etotal =480.837 grad(E)=0.530 E(BOND)=78.961 E(ANGL)=90.412 | | E(DIHE)=15.601 E(IMPR)=12.343 E(VDW )=237.416 E(ELEC)=605.745 | | E(HARM)=0.000 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=9.066 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 740744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3583.392 E(kin)=8804.210 temperature=503.778 | | Etotal =-12387.602 grad(E)=35.231 E(BOND)=3205.668 E(ANGL)=2596.293 | | E(DIHE)=1849.105 E(IMPR)=172.403 E(VDW )=630.452 E(ELEC)=-20929.046 | | E(HARM)=0.000 E(CDIH)=24.592 E(NCS )=0.000 E(NOE )=62.931 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3583.925 E(kin)=8741.616 temperature=500.197 | | Etotal =-12325.541 grad(E)=35.742 E(BOND)=3228.990 E(ANGL)=2600.258 | | E(DIHE)=1856.263 E(IMPR)=177.716 E(VDW )=564.543 E(ELEC)=-20843.072 | | E(HARM)=0.000 E(CDIH)=20.473 E(NCS )=0.000 E(NOE )=69.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.482 E(kin)=64.893 temperature=3.713 | | Etotal =70.183 grad(E)=0.482 E(BOND)=45.990 E(ANGL)=51.931 | | E(DIHE)=8.464 E(IMPR)=4.348 E(VDW )=56.290 E(ELEC)=55.971 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=7.471 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-3710.463 E(kin)=8726.745 temperature=499.346 | | Etotal =-12437.208 grad(E)=35.960 E(BOND)=3280.772 E(ANGL)=2621.407 | | E(DIHE)=1835.010 E(IMPR)=182.340 E(VDW )=648.312 E(ELEC)=-21091.855 | | E(HARM)=0.000 E(CDIH)=20.560 E(NCS )=0.000 E(NOE )=66.248 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=501.573 E(kin)=74.285 temperature=4.251 | | Etotal =473.625 grad(E)=0.530 E(BOND)=78.685 E(ANGL)=89.513 | | E(DIHE)=15.903 E(IMPR)=12.196 E(VDW )=234.274 E(ELEC)=597.708 | | E(HARM)=0.000 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=9.036 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 740786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3463.044 E(kin)=8744.879 temperature=500.384 | | Etotal =-12207.924 grad(E)=35.889 E(BOND)=3318.003 E(ANGL)=2653.577 | | E(DIHE)=1855.211 E(IMPR)=178.481 E(VDW )=575.708 E(ELEC)=-20861.337 | | E(HARM)=0.000 E(CDIH)=15.497 E(NCS )=0.000 E(NOE )=56.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3500.704 E(kin)=8724.046 temperature=499.192 | | Etotal =-12224.750 grad(E)=35.804 E(BOND)=3240.632 E(ANGL)=2628.719 | | E(DIHE)=1842.232 E(IMPR)=177.078 E(VDW )=566.576 E(ELEC)=-20769.240 | | E(HARM)=0.000 E(CDIH)=20.956 E(NCS )=0.000 E(NOE )=68.296 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.063 E(kin)=59.618 temperature=3.411 | | Etotal =75.015 grad(E)=0.352 E(BOND)=56.566 E(ANGL)=50.767 | | E(DIHE)=6.594 E(IMPR)=4.858 E(VDW )=32.118 E(ELEC)=65.035 | | E(HARM)=0.000 E(CDIH)=6.138 E(NCS )=0.000 E(NOE )=6.697 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-3703.908 E(kin)=8726.660 temperature=499.341 | | Etotal =-12430.568 grad(E)=35.956 E(BOND)=3279.517 E(ANGL)=2621.635 | | E(DIHE)=1835.235 E(IMPR)=182.176 E(VDW )=645.757 E(ELEC)=-21081.773 | | E(HARM)=0.000 E(CDIH)=20.572 E(NCS )=0.000 E(NOE )=66.312 | | 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 1600 steps ----------------------- | E(kin)+E(total)=495.116 E(kin)=73.872 temperature=4.227 | | Etotal =467.817 grad(E)=0.526 E(BOND)=78.400 E(ANGL)=88.568 | | E(DIHE)=15.746 E(IMPR)=12.070 E(VDW )=231.092 E(ELEC)=591.079 | | E(HARM)=0.000 E(CDIH)=5.590 E(NCS )=0.000 E(NOE )=8.980 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 741109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3554.589 E(kin)=8770.293 temperature=501.838 | | Etotal =-12324.882 grad(E)=35.687 E(BOND)=3169.741 E(ANGL)=2609.335 | | E(DIHE)=1862.028 E(IMPR)=174.435 E(VDW )=524.473 E(ELEC)=-20743.013 | | E(HARM)=0.000 E(CDIH)=13.173 E(NCS )=0.000 E(NOE )=64.946 | | 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)=-3523.691 E(kin)=8750.125 temperature=500.684 | | Etotal =-12273.817 grad(E)=35.794 E(BOND)=3244.891 E(ANGL)=2601.874 | | E(DIHE)=1849.362 E(IMPR)=174.186 E(VDW )=589.704 E(ELEC)=-20819.437 | | E(HARM)=0.000 E(CDIH)=18.626 E(NCS )=0.000 E(NOE )=66.977 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.258 E(kin)=59.670 temperature=3.414 | | Etotal =61.438 grad(E)=0.251 E(BOND)=38.890 E(ANGL)=59.391 | | E(DIHE)=9.234 E(IMPR)=4.112 E(VDW )=42.651 E(ELEC)=58.989 | | E(HARM)=0.000 E(CDIH)=6.436 E(NCS )=0.000 E(NOE )=6.200 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3698.447 E(kin)=8727.371 temperature=499.382 | | Etotal =-12425.818 grad(E)=35.951 E(BOND)=3278.468 E(ANGL)=2621.036 | | E(DIHE)=1835.664 E(IMPR)=181.934 E(VDW )=644.059 E(ELEC)=-21073.824 | | E(HARM)=0.000 E(CDIH)=20.513 E(NCS )=0.000 E(NOE )=66.332 | | E(COUP)=0.000 E(CARB)=0.000 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)=488.571 E(kin)=73.592 temperature=4.211 | | Etotal =461.581 grad(E)=0.521 E(BOND)=77.726 E(ANGL)=87.892 | | E(DIHE)=15.775 E(IMPR)=11.986 E(VDW )=227.888 E(ELEC)=583.879 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=8.909 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 741064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3483.921 E(kin)=8738.608 temperature=500.025 | | Etotal =-12222.529 grad(E)=36.156 E(BOND)=3218.854 E(ANGL)=2608.086 | | E(DIHE)=1820.638 E(IMPR)=189.506 E(VDW )=508.423 E(ELEC)=-20663.767 | | E(HARM)=0.000 E(CDIH)=28.105 E(NCS )=0.000 E(NOE )=67.626 | | 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)=-3523.888 E(kin)=8729.792 temperature=499.520 | | Etotal =-12253.680 grad(E)=35.827 E(BOND)=3233.654 E(ANGL)=2570.125 | | E(DIHE)=1856.771 E(IMPR)=175.504 E(VDW )=569.632 E(ELEC)=-20750.764 | | E(HARM)=0.000 E(CDIH)=22.755 E(NCS )=0.000 E(NOE )=68.644 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.868 E(kin)=42.615 temperature=2.438 | | Etotal =53.571 grad(E)=0.257 E(BOND)=47.255 E(ANGL)=41.048 | | E(DIHE)=13.246 E(IMPR)=7.626 E(VDW )=38.728 E(ELEC)=45.837 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=3.933 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3693.313 E(kin)=8727.443 temperature=499.386 | | Etotal =-12420.755 grad(E)=35.947 E(BOND)=3277.150 E(ANGL)=2619.539 | | E(DIHE)=1836.284 E(IMPR)=181.745 E(VDW )=641.870 E(ELEC)=-21064.322 | | E(HARM)=0.000 E(CDIH)=20.579 E(NCS )=0.000 E(NOE )=66.400 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=482.272 E(kin)=72.870 temperature=4.170 | | Etotal =455.765 grad(E)=0.515 E(BOND)=77.374 E(ANGL)=87.300 | | E(DIHE)=16.107 E(IMPR)=11.930 E(VDW )=224.961 E(ELEC)=577.866 | | E(HARM)=0.000 E(CDIH)=5.636 E(NCS )=0.000 E(NOE )=8.811 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 741855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3497.737 E(kin)=8820.964 temperature=504.737 | | Etotal =-12318.702 grad(E)=36.014 E(BOND)=3170.773 E(ANGL)=2510.260 | | E(DIHE)=1805.734 E(IMPR)=174.303 E(VDW )=517.156 E(ELEC)=-20590.111 | | E(HARM)=0.000 E(CDIH)=18.239 E(NCS )=0.000 E(NOE )=74.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3461.282 E(kin)=8743.388 temperature=500.298 | | Etotal =-12204.670 grad(E)=35.894 E(BOND)=3237.272 E(ANGL)=2597.196 | | E(DIHE)=1815.020 E(IMPR)=186.065 E(VDW )=522.723 E(ELEC)=-20646.848 | | E(HARM)=0.000 E(CDIH)=18.536 E(NCS )=0.000 E(NOE )=65.366 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.702 E(kin)=64.575 temperature=3.695 | | Etotal =72.585 grad(E)=0.400 E(BOND)=61.286 E(ANGL)=51.651 | | E(DIHE)=15.363 E(IMPR)=6.075 E(VDW )=34.117 E(ELEC)=69.258 | | E(HARM)=0.000 E(CDIH)=3.811 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 1750 steps ----------------------------- | E(kin)+E(total)=-3686.683 E(kin)=8727.898 temperature=499.412 | | Etotal =-12414.582 grad(E)=35.946 E(BOND)=3276.011 E(ANGL)=2618.900 | | E(DIHE)=1835.677 E(IMPR)=181.868 E(VDW )=638.465 E(ELEC)=-21052.394 | | E(HARM)=0.000 E(CDIH)=20.521 E(NCS )=0.000 E(NOE )=66.370 | | 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 1750 steps ----------------------- | E(kin)+E(total)=476.927 E(kin)=72.695 temperature=4.160 | | Etotal =450.814 grad(E)=0.513 E(BOND)=77.247 E(ANGL)=86.566 | | E(DIHE)=16.471 E(IMPR)=11.825 E(VDW )=222.686 E(ELEC)=573.901 | | E(HARM)=0.000 E(CDIH)=5.603 E(NCS )=0.000 E(NOE )=8.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3412.977 E(kin)=8724.572 temperature=499.222 | | Etotal =-12137.549 grad(E)=36.073 E(BOND)=3221.903 E(ANGL)=2599.096 | | E(DIHE)=1835.655 E(IMPR)=191.860 E(VDW )=494.937 E(ELEC)=-20555.575 | | E(HARM)=0.000 E(CDIH)=14.654 E(NCS )=0.000 E(NOE )=59.922 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3480.217 E(kin)=8725.005 temperature=499.246 | | Etotal =-12205.221 grad(E)=35.883 E(BOND)=3231.557 E(ANGL)=2576.609 | | E(DIHE)=1817.039 E(IMPR)=182.839 E(VDW )=491.434 E(ELEC)=-20588.695 | | E(HARM)=0.000 E(CDIH)=21.167 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.856 E(kin)=57.153 temperature=3.270 | | Etotal =86.864 grad(E)=0.325 E(BOND)=40.168 E(ANGL)=50.191 | | E(DIHE)=15.169 E(IMPR)=8.310 E(VDW )=22.627 E(ELEC)=48.469 | | E(HARM)=0.000 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=6.879 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3680.948 E(kin)=8727.818 temperature=499.407 | | Etotal =-12408.766 grad(E)=35.944 E(BOND)=3274.776 E(ANGL)=2617.726 | | E(DIHE)=1835.159 E(IMPR)=181.895 E(VDW )=634.381 E(ELEC)=-21039.514 | | E(HARM)=0.000 E(CDIH)=20.539 E(NCS )=0.000 E(NOE )=66.272 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=471.610 E(kin)=72.310 temperature=4.138 | | Etotal =446.073 grad(E)=0.508 E(BOND)=76.808 E(ANGL)=86.045 | | E(DIHE)=16.720 E(IMPR)=11.742 E(VDW )=220.929 E(ELEC)=571.039 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=8.704 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 743523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3503.492 E(kin)=8780.594 temperature=502.427 | | Etotal =-12284.086 grad(E)=35.518 E(BOND)=3199.465 E(ANGL)=2566.513 | | E(DIHE)=1807.852 E(IMPR)=178.377 E(VDW )=649.259 E(ELEC)=-20761.485 | | E(HARM)=0.000 E(CDIH)=20.901 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3446.441 E(kin)=8749.544 temperature=500.651 | | Etotal =-12195.985 grad(E)=35.865 E(BOND)=3240.109 E(ANGL)=2587.100 | | E(DIHE)=1834.705 E(IMPR)=188.409 E(VDW )=601.742 E(ELEC)=-20728.711 | | E(HARM)=0.000 E(CDIH)=17.686 E(NCS )=0.000 E(NOE )=62.975 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.584 E(kin)=40.805 temperature=2.335 | | Etotal =55.365 grad(E)=0.312 E(BOND)=35.232 E(ANGL)=46.492 | | E(DIHE)=14.694 E(IMPR)=10.003 E(VDW )=56.828 E(ELEC)=99.496 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=5.186 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-3674.610 E(kin)=8728.405 temperature=499.441 | | Etotal =-12403.015 grad(E)=35.942 E(BOND)=3273.839 E(ANGL)=2616.898 | | E(DIHE)=1835.147 E(IMPR)=182.071 E(VDW )=633.499 E(ELEC)=-21031.114 | | E(HARM)=0.000 E(CDIH)=20.462 E(NCS )=0.000 E(NOE )=66.183 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=466.772 E(kin)=71.727 temperature=4.104 | | Etotal =441.448 grad(E)=0.504 E(BOND)=76.192 E(ANGL)=85.362 | | E(DIHE)=16.668 E(IMPR)=11.746 E(VDW )=218.187 E(ELEC)=565.756 | | E(HARM)=0.000 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=8.645 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3536.326 E(kin)=8804.693 temperature=503.806 | | Etotal =-12341.018 grad(E)=34.986 E(BOND)=3177.316 E(ANGL)=2579.812 | | E(DIHE)=1819.377 E(IMPR)=177.337 E(VDW )=494.266 E(ELEC)=-20678.489 | | E(HARM)=0.000 E(CDIH)=19.118 E(NCS )=0.000 E(NOE )=70.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3517.769 E(kin)=8741.065 temperature=500.165 | | Etotal =-12258.834 grad(E)=35.779 E(BOND)=3220.640 E(ANGL)=2561.650 | | E(DIHE)=1807.392 E(IMPR)=178.933 E(VDW )=526.465 E(ELEC)=-20640.631 | | E(HARM)=0.000 E(CDIH)=18.066 E(NCS )=0.000 E(NOE )=68.650 | | 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)=16.682 E(kin)=52.327 temperature=2.994 | | Etotal =56.171 grad(E)=0.379 E(BOND)=59.094 E(ANGL)=58.772 | | E(DIHE)=11.153 E(IMPR)=3.925 E(VDW )=68.645 E(ELEC)=60.566 | | E(HARM)=0.000 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=9.468 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3670.483 E(kin)=8728.738 temperature=499.460 | | Etotal =-12399.221 grad(E)=35.937 E(BOND)=3272.439 E(ANGL)=2615.444 | | E(DIHE)=1834.416 E(IMPR)=181.988 E(VDW )=630.682 E(ELEC)=-21020.838 | | E(HARM)=0.000 E(CDIH)=20.399 E(NCS )=0.000 E(NOE )=66.248 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=461.281 E(kin)=71.313 temperature=4.081 | | Etotal =436.307 grad(E)=0.502 E(BOND)=76.268 E(ANGL)=85.230 | | E(DIHE)=17.133 E(IMPR)=11.619 E(VDW )=216.265 E(ELEC)=561.837 | | E(HARM)=0.000 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=8.676 | | 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 742215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3378.749 E(kin)=8774.718 temperature=502.091 | | Etotal =-12153.467 grad(E)=35.906 E(BOND)=3273.036 E(ANGL)=2561.074 | | E(DIHE)=1813.456 E(IMPR)=161.618 E(VDW )=439.652 E(ELEC)=-20480.894 | | E(HARM)=0.000 E(CDIH)=14.586 E(NCS )=0.000 E(NOE )=64.005 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3413.725 E(kin)=8720.803 temperature=499.006 | | Etotal =-12134.528 grad(E)=35.908 E(BOND)=3227.917 E(ANGL)=2596.153 | | E(DIHE)=1818.205 E(IMPR)=173.383 E(VDW )=479.292 E(ELEC)=-20508.347 | | E(HARM)=0.000 E(CDIH)=19.303 E(NCS )=0.000 E(NOE )=59.565 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.838 E(kin)=59.592 temperature=3.410 | | Etotal =70.590 grad(E)=0.352 E(BOND)=41.937 E(ANGL)=39.817 | | E(DIHE)=5.230 E(IMPR)=7.903 E(VDW )=27.470 E(ELEC)=62.841 | | E(HARM)=0.000 E(CDIH)=6.463 E(NCS )=0.000 E(NOE )=5.838 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3663.899 E(kin)=8728.535 temperature=499.448 | | Etotal =-12392.434 grad(E)=35.937 E(BOND)=3271.297 E(ANGL)=2614.949 | | E(DIHE)=1834.001 E(IMPR)=181.768 E(VDW )=626.801 E(ELEC)=-21007.697 | | E(HARM)=0.000 E(CDIH)=20.371 E(NCS )=0.000 E(NOE )=66.076 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=457.225 E(kin)=71.048 temperature=4.065 | | Etotal =432.852 grad(E)=0.499 E(BOND)=75.910 E(ANGL)=84.426 | | E(DIHE)=17.125 E(IMPR)=11.619 E(VDW )=214.856 E(ELEC)=560.562 | | E(HARM)=0.000 E(CDIH)=5.602 E(NCS )=0.000 E(NOE )=8.680 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3403.914 E(kin)=8812.207 temperature=504.236 | | Etotal =-12216.122 grad(E)=35.887 E(BOND)=3151.037 E(ANGL)=2578.555 | | E(DIHE)=1836.569 E(IMPR)=175.708 E(VDW )=473.206 E(ELEC)=-20514.936 | | E(HARM)=0.000 E(CDIH)=26.575 E(NCS )=0.000 E(NOE )=57.165 | | 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)=-3393.665 E(kin)=8743.170 temperature=500.286 | | Etotal =-12136.834 grad(E)=35.867 E(BOND)=3211.892 E(ANGL)=2576.042 | | E(DIHE)=1832.481 E(IMPR)=180.879 E(VDW )=446.409 E(ELEC)=-20465.882 | | E(HARM)=0.000 E(CDIH)=18.372 E(NCS )=0.000 E(NOE )=62.973 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.674 E(kin)=48.010 temperature=2.747 | | Etotal =49.298 grad(E)=0.152 E(BOND)=50.988 E(ANGL)=33.091 | | E(DIHE)=7.790 E(IMPR)=9.702 E(VDW )=54.140 E(ELEC)=27.209 | | E(HARM)=0.000 E(CDIH)=5.534 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3657.143 E(kin)=8728.901 temperature=499.469 | | Etotal =-12386.044 grad(E)=35.935 E(BOND)=3269.812 E(ANGL)=2613.977 | | E(DIHE)=1833.963 E(IMPR)=181.746 E(VDW )=622.291 E(ELEC)=-20994.152 | | E(HARM)=0.000 E(CDIH)=20.321 E(NCS )=0.000 E(NOE )=65.999 | | 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 2000 steps ----------------------- | E(kin)+E(total)=453.452 E(kin)=70.601 temperature=4.040 | | Etotal =429.337 grad(E)=0.493 E(BOND)=75.956 E(ANGL)=83.749 | | E(DIHE)=16.956 E(IMPR)=11.575 E(VDW )=214.186 E(ELEC)=559.954 | | E(HARM)=0.000 E(CDIH)=5.609 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5863 SELRPN: 0 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 velocity [A/ps] : -0.00676 -0.03018 0.02148 ang. mom. [amu A/ps] : 43246.24517-148527.55549-118224.60311 kin. ener. [Kcal/mol] : 0.49670 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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 14951 exclusions, 5050 interactions(1-4) and 9901 GB exclusions NBONDS: found 743219 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)=-682.618 E(kin)=8827.627 temperature=505.118 | | Etotal =-9510.245 grad(E)=45.234 E(BOND)=4501.632 E(ANGL)=2639.174 | | E(DIHE)=3060.948 E(IMPR)=245.992 E(VDW )=473.206 E(ELEC)=-20514.936 | | E(HARM)=0.000 E(CDIH)=26.575 E(NCS )=0.000 E(NOE )=57.165 | | 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 743929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2074.974 E(kin)=8757.509 temperature=501.106 | | Etotal =-10832.483 grad(E)=39.352 E(BOND)=3348.538 E(ANGL)=2542.766 | | E(DIHE)=2863.834 E(IMPR)=227.600 E(VDW )=520.113 E(ELEC)=-20430.675 | | E(HARM)=0.000 E(CDIH)=29.151 E(NCS )=0.000 E(NOE )=66.191 | | 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)=-1790.552 E(kin)=8895.654 temperature=509.011 | | Etotal =-10686.206 grad(E)=39.931 E(BOND)=3469.710 E(ANGL)=2502.356 | | E(DIHE)=2937.080 E(IMPR)=236.599 E(VDW )=512.587 E(ELEC)=-20435.791 | | E(HARM)=0.000 E(CDIH)=21.710 E(NCS )=0.000 E(NOE )=69.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=330.533 E(kin)=258.444 temperature=14.788 | | Etotal =221.343 grad(E)=1.235 E(BOND)=155.188 E(ANGL)=81.929 | | E(DIHE)=55.100 E(IMPR)=9.142 E(VDW )=20.077 E(ELEC)=53.472 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=5.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2120.880 E(kin)=8775.890 temperature=502.158 | | Etotal =-10896.770 grad(E)=38.488 E(BOND)=3389.910 E(ANGL)=2388.634 | | E(DIHE)=2900.707 E(IMPR)=224.602 E(VDW )=498.176 E(ELEC)=-20422.870 | | E(HARM)=0.000 E(CDIH)=30.678 E(NCS )=0.000 E(NOE )=93.394 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2091.002 E(kin)=8743.893 temperature=500.327 | | Etotal =-10834.895 grad(E)=39.364 E(BOND)=3378.720 E(ANGL)=2479.205 | | E(DIHE)=2884.451 E(IMPR)=229.274 E(VDW )=497.417 E(ELEC)=-20398.729 | | E(HARM)=0.000 E(CDIH)=22.659 E(NCS )=0.000 E(NOE )=72.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.558 E(kin)=92.078 temperature=5.269 | | Etotal =94.229 grad(E)=0.455 E(BOND)=82.167 E(ANGL)=57.239 | | E(DIHE)=8.437 E(IMPR)=7.803 E(VDW )=58.557 E(ELEC)=43.069 | | E(HARM)=0.000 E(CDIH)=6.493 E(NCS )=0.000 E(NOE )=9.347 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1940.777 E(kin)=8819.773 temperature=504.669 | | Etotal =-10760.550 grad(E)=39.647 E(BOND)=3424.215 E(ANGL)=2490.781 | | E(DIHE)=2910.765 E(IMPR)=232.937 E(VDW )=505.002 E(ELEC)=-20417.260 | | E(HARM)=0.000 E(CDIH)=22.185 E(NCS )=0.000 E(NOE )=70.825 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=278.623 E(kin)=208.312 temperature=11.920 | | Etotal =185.642 grad(E)=0.973 E(BOND)=132.239 E(ANGL)=71.612 | | E(DIHE)=47.392 E(IMPR)=9.255 E(VDW )=44.424 E(ELEC)=51.967 | | E(HARM)=0.000 E(CDIH)=5.633 E(NCS )=0.000 E(NOE )=7.890 | | 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 745381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2212.082 E(kin)=8735.004 temperature=499.818 | | Etotal =-10947.085 grad(E)=39.092 E(BOND)=3308.403 E(ANGL)=2419.026 | | E(DIHE)=2902.577 E(IMPR)=218.014 E(VDW )=506.017 E(ELEC)=-20416.016 | | E(HARM)=0.000 E(CDIH)=38.253 E(NCS )=0.000 E(NOE )=76.641 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2208.999 E(kin)=8751.788 temperature=500.779 | | Etotal =-10960.788 grad(E)=39.051 E(BOND)=3328.131 E(ANGL)=2467.008 | | E(DIHE)=2884.653 E(IMPR)=226.013 E(VDW )=485.566 E(ELEC)=-20454.232 | | E(HARM)=0.000 E(CDIH)=23.705 E(NCS )=0.000 E(NOE )=78.369 | | 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 50 steps ----------------------- | E(kin)+E(total)=62.066 E(kin)=99.515 temperature=5.694 | | Etotal =108.584 grad(E)=0.517 E(BOND)=91.285 E(ANGL)=45.306 | | E(DIHE)=11.536 E(IMPR)=4.732 E(VDW )=14.517 E(ELEC)=37.093 | | E(HARM)=0.000 E(CDIH)=5.815 E(NCS )=0.000 E(NOE )=7.903 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2030.184 E(kin)=8797.112 temperature=503.372 | | Etotal =-10827.296 grad(E)=39.448 E(BOND)=3392.187 E(ANGL)=2482.857 | | E(DIHE)=2902.061 E(IMPR)=230.629 E(VDW )=498.523 E(ELEC)=-20429.584 | | E(HARM)=0.000 E(CDIH)=22.692 E(NCS )=0.000 E(NOE )=73.340 | | 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 150 steps ----------------------- | E(kin)+E(total)=262.726 E(kin)=182.366 temperature=10.435 | | Etotal =189.250 grad(E)=0.894 E(BOND)=128.403 E(ANGL)=65.028 | | E(DIHE)=41.149 E(IMPR)=8.673 E(VDW )=38.339 E(ELEC)=50.624 | | E(HARM)=0.000 E(CDIH)=5.740 E(NCS )=0.000 E(NOE )=8.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2195.026 E(kin)=8718.918 temperature=498.898 | | Etotal =-10913.944 grad(E)=39.051 E(BOND)=3272.460 E(ANGL)=2511.336 | | E(DIHE)=2882.198 E(IMPR)=228.484 E(VDW )=516.895 E(ELEC)=-20417.340 | | E(HARM)=0.000 E(CDIH)=17.920 E(NCS )=0.000 E(NOE )=74.103 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2190.246 E(kin)=8736.735 temperature=499.918 | | Etotal =-10926.981 grad(E)=38.952 E(BOND)=3320.036 E(ANGL)=2476.496 | | E(DIHE)=2904.040 E(IMPR)=220.338 E(VDW )=577.064 E(ELEC)=-20514.131 | | E(HARM)=0.000 E(CDIH)=19.842 E(NCS )=0.000 E(NOE )=69.335 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.366 E(kin)=72.429 temperature=4.144 | | Etotal =72.986 grad(E)=0.356 E(BOND)=76.213 E(ANGL)=44.721 | | E(DIHE)=13.619 E(IMPR)=8.503 E(VDW )=33.632 E(ELEC)=56.186 | | E(HARM)=0.000 E(CDIH)=5.223 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2070.200 E(kin)=8782.017 temperature=502.509 | | Etotal =-10852.217 grad(E)=39.324 E(BOND)=3374.149 E(ANGL)=2481.266 | | E(DIHE)=2902.556 E(IMPR)=228.056 E(VDW )=518.159 E(ELEC)=-20450.721 | | E(HARM)=0.000 E(CDIH)=21.979 E(NCS )=0.000 E(NOE )=72.339 | | E(COUP)=0.000 E(CARB)=0.000 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)=238.068 E(kin)=164.128 temperature=9.391 | | Etotal =173.368 grad(E)=0.823 E(BOND)=121.629 E(ANGL)=60.656 | | E(DIHE)=36.291 E(IMPR)=9.713 E(VDW )=50.416 E(ELEC)=63.652 | | E(HARM)=0.000 E(CDIH)=5.749 E(NCS )=0.000 E(NOE )=8.345 | | E(COUP)=0.000 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] : 16.81797 -25.54210 29.57083 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 velocity [A/ps] : 0.04813 0.02815 -0.00587 ang. mom. [amu A/ps] : 9471.49564 158123.20726 -44447.96866 kin. ener. [Kcal/mol] : 1.10113 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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)=-2602.177 E(kin)=8221.717 temperature=470.448 | | Etotal =-10823.894 grad(E)=38.429 E(BOND)=3206.634 E(ANGL)=2575.818 | | E(DIHE)=2882.198 E(IMPR)=319.878 E(VDW )=516.895 E(ELEC)=-20417.340 | | E(HARM)=0.000 E(CDIH)=17.920 E(NCS )=0.000 E(NOE )=74.103 | | 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 745496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3025.780 E(kin)=8336.194 temperature=476.999 | | Etotal =-11361.974 grad(E)=36.546 E(BOND)=2936.646 E(ANGL)=2376.024 | | E(DIHE)=2887.475 E(IMPR)=261.416 E(VDW )=551.252 E(ELEC)=-20480.324 | | E(HARM)=0.000 E(CDIH)=23.436 E(NCS )=0.000 E(NOE )=82.101 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2946.336 E(kin)=8352.822 temperature=477.950 | | Etotal =-11299.158 grad(E)=36.506 E(BOND)=2966.046 E(ANGL)=2377.324 | | E(DIHE)=2893.272 E(IMPR)=278.566 E(VDW )=528.392 E(ELEC)=-20439.099 | | E(HARM)=0.000 E(CDIH)=17.112 E(NCS )=0.000 E(NOE )=79.227 | | 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)=118.502 E(kin)=89.370 temperature=5.114 | | Etotal =94.414 grad(E)=0.490 E(BOND)=59.700 E(ANGL)=52.162 | | E(DIHE)=11.553 E(IMPR)=12.317 E(VDW )=22.094 E(ELEC)=52.444 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=5.457 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 745977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3107.998 E(kin)=8242.901 temperature=471.660 | | Etotal =-11350.898 grad(E)=36.532 E(BOND)=2989.456 E(ANGL)=2359.234 | | E(DIHE)=2884.299 E(IMPR)=248.962 E(VDW )=569.392 E(ELEC)=-20489.794 | | E(HARM)=0.000 E(CDIH)=19.936 E(NCS )=0.000 E(NOE )=67.617 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3065.235 E(kin)=8307.908 temperature=475.380 | | Etotal =-11373.143 grad(E)=36.399 E(BOND)=2944.306 E(ANGL)=2358.219 | | E(DIHE)=2877.438 E(IMPR)=265.731 E(VDW )=514.965 E(ELEC)=-20433.259 | | E(HARM)=0.000 E(CDIH)=20.582 E(NCS )=0.000 E(NOE )=78.875 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.432 E(kin)=56.449 temperature=3.230 | | Etotal =65.312 grad(E)=0.275 E(BOND)=57.864 E(ANGL)=31.501 | | E(DIHE)=8.661 E(IMPR)=9.294 E(VDW )=54.159 E(ELEC)=71.117 | | E(HARM)=0.000 E(CDIH)=5.597 E(NCS )=0.000 E(NOE )=6.744 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3005.786 E(kin)=8330.365 temperature=476.665 | | Etotal =-11336.150 grad(E)=36.453 E(BOND)=2955.176 E(ANGL)=2367.772 | | E(DIHE)=2885.355 E(IMPR)=272.149 E(VDW )=521.678 E(ELEC)=-20436.179 | | E(HARM)=0.000 E(CDIH)=18.847 E(NCS )=0.000 E(NOE )=79.051 | | 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 100 steps ----------------------- | E(kin)+E(total)=105.921 E(kin)=78.045 temperature=4.466 | | Etotal =89.209 grad(E)=0.401 E(BOND)=59.786 E(ANGL)=44.134 | | E(DIHE)=12.920 E(IMPR)=12.658 E(VDW )=41.902 E(ELEC)=62.550 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=6.137 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3191.798 E(kin)=8372.757 temperature=479.091 | | Etotal =-11564.555 grad(E)=36.051 E(BOND)=2854.017 E(ANGL)=2299.889 | | E(DIHE)=2883.458 E(IMPR)=252.929 E(VDW )=564.117 E(ELEC)=-20524.616 | | E(HARM)=0.000 E(CDIH)=30.661 E(NCS )=0.000 E(NOE )=74.990 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3175.676 E(kin)=8314.971 temperature=475.784 | | Etotal =-11490.647 grad(E)=36.227 E(BOND)=2926.673 E(ANGL)=2332.286 | | E(DIHE)=2876.525 E(IMPR)=254.382 E(VDW )=510.608 E(ELEC)=-20477.358 | | E(HARM)=0.000 E(CDIH)=18.915 E(NCS )=0.000 E(NOE )=67.322 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.453 E(kin)=62.598 temperature=3.582 | | Etotal =73.154 grad(E)=0.239 E(BOND)=49.003 E(ANGL)=32.699 | | E(DIHE)=8.473 E(IMPR)=6.078 E(VDW )=49.018 E(ELEC)=46.165 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=6.650 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3062.416 E(kin)=8325.234 temperature=476.371 | | Etotal =-11387.649 grad(E)=36.377 E(BOND)=2945.675 E(ANGL)=2355.943 | | E(DIHE)=2882.412 E(IMPR)=266.227 E(VDW )=517.988 E(ELEC)=-20449.905 | | E(HARM)=0.000 E(CDIH)=18.870 E(NCS )=0.000 E(NOE )=75.141 | | 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 150 steps ----------------------- | E(kin)+E(total)=121.843 E(kin)=73.617 temperature=4.212 | | Etotal =111.327 grad(E)=0.371 E(BOND)=57.999 E(ANGL)=43.986 | | E(DIHE)=12.351 E(IMPR)=13.758 E(VDW )=44.706 E(ELEC)=60.791 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=8.392 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3083.608 E(kin)=8362.201 temperature=478.487 | | Etotal =-11445.809 grad(E)=35.954 E(BOND)=2947.577 E(ANGL)=2346.163 | | E(DIHE)=2918.381 E(IMPR)=256.113 E(VDW )=412.567 E(ELEC)=-20411.919 | | E(HARM)=0.000 E(CDIH)=26.322 E(NCS )=0.000 E(NOE )=58.989 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3151.980 E(kin)=8288.114 temperature=474.247 | | Etotal =-11440.094 grad(E)=36.161 E(BOND)=2923.296 E(ANGL)=2348.462 | | E(DIHE)=2898.506 E(IMPR)=255.598 E(VDW )=475.978 E(ELEC)=-20441.666 | | E(HARM)=0.000 E(CDIH)=20.583 E(NCS )=0.000 E(NOE )=79.150 | | 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 50 steps ----------------------- | E(kin)+E(total)=57.871 E(kin)=61.023 temperature=3.492 | | Etotal =81.841 grad(E)=0.296 E(BOND)=50.541 E(ANGL)=49.646 | | E(DIHE)=21.094 E(IMPR)=7.438 E(VDW )=55.179 E(ELEC)=69.862 | | E(HARM)=0.000 E(CDIH)=4.089 E(NCS )=0.000 E(NOE )=8.140 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3084.807 E(kin)=8315.954 temperature=475.840 | | Etotal =-11400.761 grad(E)=36.323 E(BOND)=2940.080 E(ANGL)=2354.073 | | E(DIHE)=2886.435 E(IMPR)=263.569 E(VDW )=507.486 E(ELEC)=-20447.845 | | E(HARM)=0.000 E(CDIH)=19.298 E(NCS )=0.000 E(NOE )=76.143 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.085 E(kin)=72.484 temperature=4.148 | | Etotal =107.170 grad(E)=0.366 E(BOND)=57.056 E(ANGL)=45.582 | | E(DIHE)=16.559 E(IMPR)=13.303 E(VDW )=50.903 E(ELEC)=63.282 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=8.508 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 velocity [A/ps] : 0.02805 -0.05871 -0.01206 ang. mom. [amu A/ps] :-167058.81879 -13308.53238 11663.03229 kin. ener. [Kcal/mol] : 1.53409 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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)=-3288.545 E(kin)=8042.590 temperature=460.198 | | Etotal =-11331.135 grad(E)=35.571 E(BOND)=2899.025 E(ANGL)=2406.943 | | E(DIHE)=2918.381 E(IMPR)=358.558 E(VDW )=412.567 E(ELEC)=-20411.919 | | E(HARM)=0.000 E(CDIH)=26.322 E(NCS )=0.000 E(NOE )=58.989 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4026.081 E(kin)=7888.361 temperature=451.373 | | Etotal =-11914.442 grad(E)=34.180 E(BOND)=2715.905 E(ANGL)=2175.059 | | E(DIHE)=2867.282 E(IMPR)=289.414 E(VDW )=610.449 E(ELEC)=-20679.567 | | E(HARM)=0.000 E(CDIH)=28.809 E(NCS )=0.000 E(NOE )=78.207 | | 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)=-3779.696 E(kin)=7950.702 temperature=454.941 | | Etotal =-11730.398 grad(E)=34.388 E(BOND)=2735.812 E(ANGL)=2249.371 | | E(DIHE)=2884.946 E(IMPR)=308.561 E(VDW )=522.686 E(ELEC)=-20517.988 | | E(HARM)=0.000 E(CDIH)=20.117 E(NCS )=0.000 E(NOE )=66.097 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=196.707 E(kin)=75.195 temperature=4.303 | | Etotal =155.094 grad(E)=0.376 E(BOND)=53.891 E(ANGL)=64.268 | | E(DIHE)=15.208 E(IMPR)=18.099 E(VDW )=66.690 E(ELEC)=118.036 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=5.492 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4122.810 E(kin)=7877.035 temperature=450.725 | | Etotal =-11999.845 grad(E)=33.839 E(BOND)=2684.977 E(ANGL)=2221.301 | | E(DIHE)=2858.488 E(IMPR)=274.539 E(VDW )=478.430 E(ELEC)=-20599.136 | | E(HARM)=0.000 E(CDIH)=19.142 E(NCS )=0.000 E(NOE )=62.416 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4057.606 E(kin)=7875.055 temperature=450.612 | | Etotal =-11932.661 grad(E)=34.144 E(BOND)=2711.112 E(ANGL)=2210.408 | | E(DIHE)=2861.162 E(IMPR)=283.829 E(VDW )=566.025 E(ELEC)=-20652.001 | | E(HARM)=0.000 E(CDIH)=17.541 E(NCS )=0.000 E(NOE )=69.262 | | 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 50 steps ----------------------- | E(kin)+E(total)=36.844 E(kin)=33.340 temperature=1.908 | | Etotal =51.404 grad(E)=0.153 E(BOND)=39.765 E(ANGL)=30.117 | | E(DIHE)=14.746 E(IMPR)=10.346 E(VDW )=59.698 E(ELEC)=41.662 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=3.915 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3918.651 E(kin)=7912.879 temperature=452.776 | | Etotal =-11831.529 grad(E)=34.266 E(BOND)=2723.462 E(ANGL)=2229.890 | | E(DIHE)=2873.054 E(IMPR)=296.195 E(VDW )=544.356 E(ELEC)=-20584.995 | | E(HARM)=0.000 E(CDIH)=18.829 E(NCS )=0.000 E(NOE )=67.680 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=198.328 E(kin)=69.380 temperature=3.970 | | Etotal =153.544 grad(E)=0.311 E(BOND)=48.942 E(ANGL)=53.835 | | E(DIHE)=19.125 E(IMPR)=19.241 E(VDW )=66.898 E(ELEC)=111.013 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=5.025 | | 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 747225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3987.503 E(kin)=7902.675 temperature=452.193 | | Etotal =-11890.179 grad(E)=33.941 E(BOND)=2693.051 E(ANGL)=2184.468 | | E(DIHE)=2876.407 E(IMPR)=282.481 E(VDW )=572.327 E(ELEC)=-20595.740 | | E(HARM)=0.000 E(CDIH)=21.647 E(NCS )=0.000 E(NOE )=75.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4047.026 E(kin)=7848.499 temperature=449.093 | | Etotal =-11895.525 grad(E)=34.124 E(BOND)=2689.183 E(ANGL)=2247.039 | | E(DIHE)=2869.469 E(IMPR)=284.856 E(VDW )=446.917 E(ELEC)=-20523.352 | | E(HARM)=0.000 E(CDIH)=15.697 E(NCS )=0.000 E(NOE )=74.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.378 E(kin)=44.974 temperature=2.573 | | Etotal =51.525 grad(E)=0.128 E(BOND)=43.308 E(ANGL)=39.109 | | E(DIHE)=13.051 E(IMPR)=10.895 E(VDW )=68.058 E(ELEC)=66.345 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=8.029 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3961.443 E(kin)=7891.419 temperature=451.548 | | Etotal =-11852.861 grad(E)=34.219 E(BOND)=2712.036 E(ANGL)=2235.606 | | E(DIHE)=2871.859 E(IMPR)=292.415 E(VDW )=511.876 E(ELEC)=-20564.447 | | E(HARM)=0.000 E(CDIH)=17.785 E(NCS )=0.000 E(NOE )=70.008 | | 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 150 steps ----------------------- | E(kin)+E(total)=174.287 E(kin)=69.313 temperature=3.966 | | Etotal =132.334 grad(E)=0.273 E(BOND)=49.832 E(ANGL)=50.074 | | E(DIHE)=17.421 E(IMPR)=17.747 E(VDW )=81.470 E(ELEC)=102.604 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=7.012 | | 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 747268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4062.175 E(kin)=7836.913 temperature=448.430 | | Etotal =-11899.088 grad(E)=34.427 E(BOND)=2744.343 E(ANGL)=2148.567 | | E(DIHE)=2870.162 E(IMPR)=276.408 E(VDW )=656.215 E(ELEC)=-20676.329 | | E(HARM)=0.000 E(CDIH)=19.933 E(NCS )=0.000 E(NOE )=61.613 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4039.377 E(kin)=7873.371 temperature=450.516 | | Etotal =-11912.748 grad(E)=34.160 E(BOND)=2706.273 E(ANGL)=2218.669 | | E(DIHE)=2880.658 E(IMPR)=282.265 E(VDW )=600.723 E(ELEC)=-20686.827 | | E(HARM)=0.000 E(CDIH)=16.134 E(NCS )=0.000 E(NOE )=69.357 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.047 E(kin)=46.338 temperature=2.651 | | Etotal =63.958 grad(E)=0.261 E(BOND)=50.226 E(ANGL)=36.580 | | E(DIHE)=8.009 E(IMPR)=10.939 E(VDW )=23.976 E(ELEC)=45.438 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=8.731 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3980.926 E(kin)=7886.907 temperature=451.290 | | Etotal =-11867.833 grad(E)=34.204 E(BOND)=2710.595 E(ANGL)=2231.372 | | E(DIHE)=2874.059 E(IMPR)=289.878 E(VDW )=534.088 E(ELEC)=-20595.042 | | E(HARM)=0.000 E(CDIH)=17.372 E(NCS )=0.000 E(NOE )=69.845 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.596 E(kin)=64.816 temperature=3.709 | | Etotal =121.775 grad(E)=0.271 E(BOND)=49.993 E(ANGL)=47.632 | | E(DIHE)=16.067 E(IMPR)=16.895 E(VDW )=81.251 E(ELEC)=105.925 | | E(HARM)=0.000 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=7.484 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 velocity [A/ps] : -0.07004 -0.01782 -0.00876 ang. mom. [amu A/ps] :-134542.27808 284035.75324 128008.86174 kin. ener. [Kcal/mol] : 1.85656 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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)=-4256.566 E(kin)=7523.765 temperature=430.511 | | Etotal =-11780.331 grad(E)=34.099 E(BOND)=2695.446 E(ANGL)=2205.658 | | E(DIHE)=2870.162 E(IMPR)=386.971 E(VDW )=656.215 E(ELEC)=-20676.329 | | E(HARM)=0.000 E(CDIH)=19.933 E(NCS )=0.000 E(NOE )=61.613 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4754.904 E(kin)=7492.708 temperature=428.734 | | Etotal =-12247.611 grad(E)=32.849 E(BOND)=2521.929 E(ANGL)=2085.914 | | E(DIHE)=2877.335 E(IMPR)=302.945 E(VDW )=611.312 E(ELEC)=-20723.103 | | E(HARM)=0.000 E(CDIH)=18.060 E(NCS )=0.000 E(NOE )=57.998 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4619.846 E(kin)=7486.854 temperature=428.399 | | Etotal =-12106.700 grad(E)=33.095 E(BOND)=2555.255 E(ANGL)=2110.857 | | E(DIHE)=2886.914 E(IMPR)=321.145 E(VDW )=651.181 E(ELEC)=-20714.809 | | E(HARM)=0.000 E(CDIH)=19.841 E(NCS )=0.000 E(NOE )=62.916 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.775 E(kin)=67.424 temperature=3.858 | | Etotal =112.287 grad(E)=0.302 E(BOND)=52.447 E(ANGL)=42.322 | | E(DIHE)=6.235 E(IMPR)=17.079 E(VDW )=27.746 E(ELEC)=38.158 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=6.177 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4767.316 E(kin)=7436.733 temperature=425.531 | | Etotal =-12204.049 grad(E)=32.940 E(BOND)=2547.330 E(ANGL)=2074.052 | | E(DIHE)=2844.117 E(IMPR)=280.133 E(VDW )=453.790 E(ELEC)=-20480.967 | | E(HARM)=0.000 E(CDIH)=20.020 E(NCS )=0.000 E(NOE )=57.477 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4799.769 E(kin)=7427.209 temperature=424.986 | | Etotal =-12226.978 grad(E)=32.872 E(BOND)=2526.317 E(ANGL)=2064.885 | | E(DIHE)=2868.160 E(IMPR)=302.533 E(VDW )=529.684 E(ELEC)=-20612.521 | | E(HARM)=0.000 E(CDIH)=19.480 E(NCS )=0.000 E(NOE )=74.483 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.757 E(kin)=41.412 temperature=2.370 | | Etotal =48.693 grad(E)=0.188 E(BOND)=38.507 E(ANGL)=30.118 | | E(DIHE)=12.708 E(IMPR)=15.364 E(VDW )=49.404 E(ELEC)=84.991 | | E(HARM)=0.000 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=8.530 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4709.808 E(kin)=7457.031 temperature=426.693 | | Etotal =-12166.839 grad(E)=32.984 E(BOND)=2540.786 E(ANGL)=2087.871 | | E(DIHE)=2877.537 E(IMPR)=311.839 E(VDW )=590.432 E(ELEC)=-20663.665 | | E(HARM)=0.000 E(CDIH)=19.661 E(NCS )=0.000 E(NOE )=68.700 | | 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 100 steps ----------------------- | E(kin)+E(total)=138.007 E(kin)=63.403 temperature=3.628 | | Etotal =105.387 grad(E)=0.275 E(BOND)=48.230 E(ANGL)=43.330 | | E(DIHE)=13.715 E(IMPR)=18.721 E(VDW )=72.772 E(ELEC)=83.399 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=9.429 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 745787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4821.138 E(kin)=7410.998 temperature=424.059 | | Etotal =-12232.136 grad(E)=32.962 E(BOND)=2542.078 E(ANGL)=2076.302 | | E(DIHE)=2877.713 E(IMPR)=294.504 E(VDW )=551.391 E(ELEC)=-20658.687 | | E(HARM)=0.000 E(CDIH)=11.957 E(NCS )=0.000 E(NOE )=72.607 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4788.714 E(kin)=7434.364 temperature=425.396 | | Etotal =-12223.078 grad(E)=32.879 E(BOND)=2520.793 E(ANGL)=2055.760 | | E(DIHE)=2854.822 E(IMPR)=291.228 E(VDW )=495.466 E(ELEC)=-20528.402 | | E(HARM)=0.000 E(CDIH)=19.064 E(NCS )=0.000 E(NOE )=68.191 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.959 E(kin)=38.946 temperature=2.228 | | Etotal =40.447 grad(E)=0.188 E(BOND)=37.680 E(ANGL)=43.688 | | E(DIHE)=17.307 E(IMPR)=8.773 E(VDW )=25.085 E(ELEC)=71.479 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=8.132 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4736.110 E(kin)=7449.476 temperature=426.260 | | Etotal =-12185.585 grad(E)=32.949 E(BOND)=2534.122 E(ANGL)=2077.168 | | E(DIHE)=2869.965 E(IMPR)=304.969 E(VDW )=558.777 E(ELEC)=-20618.577 | | E(HARM)=0.000 E(CDIH)=19.462 E(NCS )=0.000 E(NOE )=68.530 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.020 E(kin)=57.443 temperature=3.287 | | Etotal =93.018 grad(E)=0.254 E(BOND)=45.965 E(ANGL)=46.011 | | E(DIHE)=18.437 E(IMPR)=18.807 E(VDW )=75.792 E(ELEC)=102.009 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=9.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4883.881 E(kin)=7465.516 temperature=427.178 | | Etotal =-12349.397 grad(E)=32.832 E(BOND)=2473.518 E(ANGL)=2120.514 | | E(DIHE)=2883.992 E(IMPR)=309.722 E(VDW )=457.323 E(ELEC)=-20677.132 | | E(HARM)=0.000 E(CDIH)=22.303 E(NCS )=0.000 E(NOE )=60.363 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4833.433 E(kin)=7436.052 temperature=425.492 | | Etotal =-12269.484 grad(E)=32.779 E(BOND)=2522.218 E(ANGL)=2094.987 | | E(DIHE)=2875.923 E(IMPR)=305.527 E(VDW )=533.447 E(ELEC)=-20683.637 | | E(HARM)=0.000 E(CDIH)=18.123 E(NCS )=0.000 E(NOE )=63.929 | | 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)=36.696 E(kin)=38.792 temperature=2.220 | | Etotal =54.048 grad(E)=0.130 E(BOND)=45.609 E(ANGL)=40.759 | | E(DIHE)=14.896 E(IMPR)=11.364 E(VDW )=34.793 E(ELEC)=42.332 | | E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=5.791 | | E(COUP)=0.000 E(CARB)=0.000 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)=-4760.440 E(kin)=7446.120 temperature=426.068 | | Etotal =-12206.560 grad(E)=32.906 E(BOND)=2531.146 E(ANGL)=2081.622 | | E(DIHE)=2871.455 E(IMPR)=305.108 E(VDW )=552.444 E(ELEC)=-20634.842 | | E(HARM)=0.000 E(CDIH)=19.127 E(NCS )=0.000 E(NOE )=67.380 | | 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 200 steps ----------------------- | E(kin)+E(total)=112.858 E(kin)=53.710 temperature=3.073 | | Etotal =92.409 grad(E)=0.241 E(BOND)=46.165 E(ANGL)=45.416 | | E(DIHE)=17.806 E(IMPR)=17.252 E(VDW )=68.784 E(ELEC)=95.111 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=8.566 | | E(COUP)=0.000 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] : 16.81797 -25.54210 29.57083 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 velocity [A/ps] : -0.01283 0.03086 0.07260 ang. mom. [amu A/ps] : -96926.04073 210098.58065 174590.08500 kin. ener. [Kcal/mol] : 2.23798 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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)=-5181.456 E(kin)=7026.462 temperature=402.055 | | Etotal =-12207.918 grad(E)=32.613 E(BOND)=2432.890 E(ANGL)=2178.732 | | E(DIHE)=2883.992 E(IMPR)=433.611 E(VDW )=457.323 E(ELEC)=-20677.132 | | E(HARM)=0.000 E(CDIH)=22.303 E(NCS )=0.000 E(NOE )=60.363 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 744639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5676.583 E(kin)=6988.591 temperature=399.888 | | Etotal =-12665.175 grad(E)=31.582 E(BOND)=2320.066 E(ANGL)=2034.376 | | E(DIHE)=2866.311 E(IMPR)=337.622 E(VDW )=610.477 E(ELEC)=-20923.257 | | E(HARM)=0.000 E(CDIH)=19.159 E(NCS )=0.000 E(NOE )=70.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5511.301 E(kin)=7049.967 temperature=403.400 | | Etotal =-12561.267 grad(E)=31.572 E(BOND)=2383.127 E(ANGL)=1987.079 | | E(DIHE)=2877.207 E(IMPR)=340.463 E(VDW )=554.974 E(ELEC)=-20794.884 | | E(HARM)=0.000 E(CDIH)=17.656 E(NCS )=0.000 E(NOE )=73.112 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.830 E(kin)=55.168 temperature=3.157 | | Etotal =98.967 grad(E)=0.302 E(BOND)=43.344 E(ANGL)=44.906 | | E(DIHE)=14.527 E(IMPR)=27.999 E(VDW )=57.350 E(ELEC)=83.615 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=5.041 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 745704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5842.237 E(kin)=6971.206 temperature=398.894 | | Etotal =-12813.444 grad(E)=31.346 E(BOND)=2357.725 E(ANGL)=1941.070 | | E(DIHE)=2873.244 E(IMPR)=334.207 E(VDW )=675.558 E(ELEC)=-21079.246 | | E(HARM)=0.000 E(CDIH)=20.335 E(NCS )=0.000 E(NOE )=63.662 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5757.059 E(kin)=7009.743 temperature=401.099 | | Etotal =-12766.802 grad(E)=31.311 E(BOND)=2364.113 E(ANGL)=1943.581 | | E(DIHE)=2876.112 E(IMPR)=317.804 E(VDW )=658.476 E(ELEC)=-21006.281 | | E(HARM)=0.000 E(CDIH)=16.157 E(NCS )=0.000 E(NOE )=63.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.830 E(kin)=45.430 temperature=2.600 | | Etotal =71.431 grad(E)=0.285 E(BOND)=38.649 E(ANGL)=29.290 | | E(DIHE)=7.865 E(IMPR)=12.277 E(VDW )=39.022 E(ELEC)=78.266 | | E(HARM)=0.000 E(CDIH)=4.230 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 100 steps ----------------------------- | E(kin)+E(total)=-5634.180 E(kin)=7029.855 temperature=402.250 | | Etotal =-12664.035 grad(E)=31.441 E(BOND)=2373.620 E(ANGL)=1965.330 | | E(DIHE)=2876.659 E(IMPR)=329.133 E(VDW )=606.725 E(ELEC)=-20900.582 | | E(HARM)=0.000 E(CDIH)=16.906 E(NCS )=0.000 E(NOE )=68.174 | | 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)=157.976 E(kin)=54.389 temperature=3.112 | | Etotal =134.200 grad(E)=0.321 E(BOND)=42.150 E(ANGL)=43.706 | | E(DIHE)=11.694 E(IMPR)=24.407 E(VDW )=71.303 E(ELEC)=133.157 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=7.689 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5787.385 E(kin)=7009.044 temperature=401.059 | | Etotal =-12796.429 grad(E)=31.479 E(BOND)=2320.077 E(ANGL)=1947.192 | | E(DIHE)=2887.018 E(IMPR)=300.048 E(VDW )=589.632 E(ELEC)=-20930.079 | | E(HARM)=0.000 E(CDIH)=15.185 E(NCS )=0.000 E(NOE )=74.499 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5801.921 E(kin)=6985.684 temperature=399.722 | | Etotal =-12787.605 grad(E)=31.267 E(BOND)=2350.793 E(ANGL)=1927.180 | | E(DIHE)=2877.654 E(IMPR)=316.509 E(VDW )=614.915 E(ELEC)=-20964.511 | | E(HARM)=0.000 E(CDIH)=15.923 E(NCS )=0.000 E(NOE )=73.933 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.764 E(kin)=37.844 temperature=2.165 | | Etotal =45.207 grad(E)=0.144 E(BOND)=31.717 E(ANGL)=23.862 | | E(DIHE)=8.541 E(IMPR)=19.626 E(VDW )=29.971 E(ELEC)=50.887 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=5.699 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5690.093 E(kin)=7015.131 temperature=401.407 | | Etotal =-12705.225 grad(E)=31.383 E(BOND)=2366.011 E(ANGL)=1952.613 | | E(DIHE)=2876.991 E(IMPR)=324.925 E(VDW )=609.455 E(ELEC)=-20921.892 | | E(HARM)=0.000 E(CDIH)=16.579 E(NCS )=0.000 E(NOE )=70.093 | | 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 150 steps ----------------------- | E(kin)+E(total)=152.473 E(kin)=53.694 temperature=3.072 | | Etotal =126.810 grad(E)=0.287 E(BOND)=40.442 E(ANGL)=42.270 | | E(DIHE)=10.756 E(IMPR)=23.684 E(VDW )=60.858 E(ELEC)=116.584 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=7.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5826.618 E(kin)=7039.092 temperature=402.778 | | Etotal =-12865.710 grad(E)=31.399 E(BOND)=2329.314 E(ANGL)=1940.392 | | E(DIHE)=2871.342 E(IMPR)=306.407 E(VDW )=666.810 E(ELEC)=-21060.616 | | E(HARM)=0.000 E(CDIH)=11.531 E(NCS )=0.000 E(NOE )=69.110 | | 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)=-5854.285 E(kin)=6995.978 temperature=400.311 | | Etotal =-12850.263 grad(E)=31.174 E(BOND)=2344.804 E(ANGL)=1950.683 | | E(DIHE)=2893.886 E(IMPR)=293.259 E(VDW )=609.677 E(ELEC)=-21017.698 | | E(HARM)=0.000 E(CDIH)=16.106 E(NCS )=0.000 E(NOE )=59.020 | | 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)=27.311 E(kin)=41.203 temperature=2.358 | | Etotal =41.529 grad(E)=0.177 E(BOND)=26.671 E(ANGL)=36.567 | | E(DIHE)=10.060 E(IMPR)=16.195 E(VDW )=36.503 E(ELEC)=45.394 | | E(HARM)=0.000 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=6.917 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5731.141 E(kin)=7010.343 temperature=401.133 | | Etotal =-12741.484 grad(E)=31.331 E(BOND)=2360.709 E(ANGL)=1952.131 | | E(DIHE)=2881.215 E(IMPR)=317.008 E(VDW )=609.510 E(ELEC)=-20945.843 | | E(HARM)=0.000 E(CDIH)=16.461 E(NCS )=0.000 E(NOE )=67.325 | | E(COUP)=0.000 E(CARB)=0.000 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)=150.590 E(kin)=51.532 temperature=2.949 | | Etotal =128.203 grad(E)=0.279 E(BOND)=38.585 E(ANGL)=40.927 | | E(DIHE)=12.869 E(IMPR)=25.967 E(VDW )=55.776 E(ELEC)=111.490 | | E(HARM)=0.000 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=8.841 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 velocity [A/ps] : -0.02849 -0.02094 0.03699 ang. mom. [amu A/ps] : -77566.64566 -75907.89903-118256.78157 kin. ener. [Kcal/mol] : 0.91723 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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)=-6132.143 E(kin)=6598.358 temperature=377.559 | | Etotal =-12730.501 grad(E)=31.228 E(BOND)=2289.084 E(ANGL)=1993.269 | | E(DIHE)=2871.342 E(IMPR)=428.970 E(VDW )=666.810 E(ELEC)=-21060.616 | | E(HARM)=0.000 E(CDIH)=11.531 E(NCS )=0.000 E(NOE )=69.110 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 749307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6661.466 E(kin)=6629.881 temperature=379.363 | | Etotal =-13291.346 grad(E)=30.294 E(BOND)=2183.127 E(ANGL)=1770.687 | | E(DIHE)=2884.301 E(IMPR)=306.116 E(VDW )=647.148 E(ELEC)=-21172.732 | | E(HARM)=0.000 E(CDIH)=24.854 E(NCS )=0.000 E(NOE )=65.152 | | 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)=-6474.114 E(kin)=6619.249 temperature=378.755 | | Etotal =-13093.363 grad(E)=30.555 E(BOND)=2249.660 E(ANGL)=1829.227 | | E(DIHE)=2884.588 E(IMPR)=330.999 E(VDW )=579.022 E(ELEC)=-21048.519 | | E(HARM)=0.000 E(CDIH)=14.040 E(NCS )=0.000 E(NOE )=67.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.002 E(kin)=50.320 temperature=2.879 | | Etotal =119.865 grad(E)=0.248 E(BOND)=39.945 E(ANGL)=36.286 | | E(DIHE)=11.800 E(IMPR)=26.029 E(VDW )=49.873 E(ELEC)=58.081 | | E(HARM)=0.000 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=6.739 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 748178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6755.645 E(kin)=6523.804 temperature=373.293 | | Etotal =-13279.449 grad(E)=30.093 E(BOND)=2191.419 E(ANGL)=1777.307 | | E(DIHE)=2867.209 E(IMPR)=310.809 E(VDW )=641.866 E(ELEC)=-21152.646 | | E(HARM)=0.000 E(CDIH)=19.123 E(NCS )=0.000 E(NOE )=65.464 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6728.324 E(kin)=6561.958 temperature=375.476 | | Etotal =-13290.282 grad(E)=30.246 E(BOND)=2228.800 E(ANGL)=1799.524 | | E(DIHE)=2871.898 E(IMPR)=312.387 E(VDW )=631.986 E(ELEC)=-21217.282 | | E(HARM)=0.000 E(CDIH)=16.297 E(NCS )=0.000 E(NOE )=66.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.117 E(kin)=35.040 temperature=2.005 | | Etotal =37.192 grad(E)=0.184 E(BOND)=20.377 E(ANGL)=30.506 | | E(DIHE)=5.657 E(IMPR)=10.527 E(VDW )=26.526 E(ELEC)=31.374 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=8.049 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6601.219 E(kin)=6590.604 temperature=377.116 | | Etotal =-13191.822 grad(E)=30.401 E(BOND)=2239.230 E(ANGL)=1814.376 | | E(DIHE)=2878.243 E(IMPR)=321.693 E(VDW )=605.504 E(ELEC)=-21132.901 | | E(HARM)=0.000 E(CDIH)=15.168 E(NCS )=0.000 E(NOE )=66.864 | | 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 100 steps ----------------------- | E(kin)+E(total)=165.600 E(kin)=51.967 temperature=2.974 | | Etotal =132.551 grad(E)=0.267 E(BOND)=33.379 E(ANGL)=36.664 | | E(DIHE)=11.219 E(IMPR)=21.927 E(VDW )=47.925 E(ELEC)=96.432 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=7.462 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6784.986 E(kin)=6615.592 temperature=378.545 | | Etotal =-13400.578 grad(E)=29.991 E(BOND)=2198.942 E(ANGL)=1770.728 | | E(DIHE)=2873.181 E(IMPR)=285.340 E(VDW )=658.720 E(ELEC)=-21283.286 | | E(HARM)=0.000 E(CDIH)=18.217 E(NCS )=0.000 E(NOE )=77.580 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6754.431 E(kin)=6559.757 temperature=375.350 | | Etotal =-13314.188 grad(E)=30.152 E(BOND)=2224.485 E(ANGL)=1795.737 | | E(DIHE)=2867.464 E(IMPR)=302.852 E(VDW )=615.867 E(ELEC)=-21195.576 | | E(HARM)=0.000 E(CDIH)=14.017 E(NCS )=0.000 E(NOE )=60.967 | | 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)=19.675 E(kin)=37.193 temperature=2.128 | | Etotal =41.457 grad(E)=0.164 E(BOND)=27.198 E(ANGL)=20.749 | | E(DIHE)=8.313 E(IMPR)=9.473 E(VDW )=40.440 E(ELEC)=57.935 | | E(HARM)=0.000 E(CDIH)=4.223 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 150 steps ----------------------------- | E(kin)+E(total)=-6652.289 E(kin)=6580.321 temperature=376.527 | | Etotal =-13232.611 grad(E)=30.318 E(BOND)=2234.315 E(ANGL)=1808.163 | | E(DIHE)=2874.650 E(IMPR)=315.413 E(VDW )=608.958 E(ELEC)=-21153.793 | | E(HARM)=0.000 E(CDIH)=14.785 E(NCS )=0.000 E(NOE )=64.898 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.713 E(kin)=49.728 temperature=2.845 | | Etotal =124.953 grad(E)=0.265 E(BOND)=32.213 E(ANGL)=33.419 | | E(DIHE)=11.523 E(IMPR)=20.720 E(VDW )=45.828 E(ELEC)=90.505 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=7.948 | | 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 745727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6748.600 E(kin)=6647.400 temperature=380.365 | | Etotal =-13396.000 grad(E)=29.815 E(BOND)=2212.771 E(ANGL)=1744.339 | | E(DIHE)=2855.123 E(IMPR)=297.548 E(VDW )=702.128 E(ELEC)=-21281.205 | | E(HARM)=0.000 E(CDIH)=11.213 E(NCS )=0.000 E(NOE )=62.085 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6764.666 E(kin)=6550.014 temperature=374.793 | | Etotal =-13314.680 grad(E)=30.134 E(BOND)=2221.945 E(ANGL)=1792.389 | | E(DIHE)=2865.533 E(IMPR)=299.250 E(VDW )=648.810 E(ELEC)=-21231.565 | | E(HARM)=0.000 E(CDIH)=14.268 E(NCS )=0.000 E(NOE )=74.690 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.175 E(kin)=41.954 temperature=2.401 | | Etotal =55.527 grad(E)=0.136 E(BOND)=27.601 E(ANGL)=31.722 | | E(DIHE)=7.373 E(IMPR)=10.871 E(VDW )=19.339 E(ELEC)=26.497 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=7.955 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6680.384 E(kin)=6572.744 temperature=376.094 | | Etotal =-13253.128 grad(E)=30.272 E(BOND)=2231.222 E(ANGL)=1804.219 | | E(DIHE)=2872.371 E(IMPR)=311.372 E(VDW )=618.921 E(ELEC)=-21173.236 | | E(HARM)=0.000 E(CDIH)=14.656 E(NCS )=0.000 E(NOE )=67.346 | | 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 200 steps ----------------------- | E(kin)+E(total)=143.369 E(kin)=49.668 temperature=2.842 | | Etotal =117.234 grad(E)=0.252 E(BOND)=31.582 E(ANGL)=33.702 | | E(DIHE)=11.347 E(IMPR)=20.013 E(VDW )=44.344 E(ELEC)=86.331 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=9.009 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 velocity [A/ps] : -0.01021 0.01069 0.02915 ang. mom. [amu A/ps] : 74546.90677 -73214.54100 -92144.93508 kin. ener. [Kcal/mol] : 0.37431 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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)=-7069.330 E(kin)=6193.234 temperature=354.378 | | Etotal =-13262.564 grad(E)=29.737 E(BOND)=2176.093 E(ANGL)=1795.434 | | E(DIHE)=2855.123 E(IMPR)=416.567 E(VDW )=702.128 E(ELEC)=-21281.205 | | E(HARM)=0.000 E(CDIH)=11.213 E(NCS )=0.000 E(NOE )=62.085 | | 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 746096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7637.477 E(kin)=6166.547 temperature=352.851 | | Etotal =-13804.024 grad(E)=29.116 E(BOND)=2098.774 E(ANGL)=1675.423 | | E(DIHE)=2870.357 E(IMPR)=315.085 E(VDW )=636.430 E(ELEC)=-21488.538 | | E(HARM)=0.000 E(CDIH)=11.829 E(NCS )=0.000 E(NOE )=76.615 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7413.501 E(kin)=6186.774 temperature=354.008 | | Etotal =-13600.275 grad(E)=29.242 E(BOND)=2140.698 E(ANGL)=1699.310 | | E(DIHE)=2871.432 E(IMPR)=325.626 E(VDW )=670.144 E(ELEC)=-21395.105 | | E(HARM)=0.000 E(CDIH)=14.278 E(NCS )=0.000 E(NOE )=73.341 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=177.050 E(kin)=45.017 temperature=2.576 | | Etotal =159.288 grad(E)=0.305 E(BOND)=38.454 E(ANGL)=45.225 | | E(DIHE)=9.220 E(IMPR)=22.583 E(VDW )=28.594 E(ELEC)=66.196 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=9.630 | | 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 745663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7748.248 E(kin)=6107.320 temperature=349.462 | | Etotal =-13855.567 grad(E)=28.848 E(BOND)=2122.676 E(ANGL)=1680.417 | | E(DIHE)=2871.948 E(IMPR)=291.964 E(VDW )=664.811 E(ELEC)=-21572.076 | | E(HARM)=0.000 E(CDIH)=13.700 E(NCS )=0.000 E(NOE )=70.993 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7738.322 E(kin)=6128.449 temperature=350.671 | | Etotal =-13866.772 grad(E)=28.864 E(BOND)=2103.762 E(ANGL)=1651.529 | | E(DIHE)=2863.765 E(IMPR)=306.424 E(VDW )=646.712 E(ELEC)=-21517.859 | | E(HARM)=0.000 E(CDIH)=15.555 E(NCS )=0.000 E(NOE )=63.341 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.427 E(kin)=42.710 temperature=2.444 | | Etotal =57.533 grad(E)=0.198 E(BOND)=28.772 E(ANGL)=31.036 | | E(DIHE)=6.530 E(IMPR)=7.343 E(VDW )=27.417 E(ELEC)=48.473 | | E(HARM)=0.000 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=7.168 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7575.911 E(kin)=6157.612 temperature=352.340 | | Etotal =-13733.523 grad(E)=29.053 E(BOND)=2122.230 E(ANGL)=1675.420 | | E(DIHE)=2867.599 E(IMPR)=316.025 E(VDW )=658.428 E(ELEC)=-21456.482 | | E(HARM)=0.000 E(CDIH)=14.917 E(NCS )=0.000 E(NOE )=68.341 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=208.387 E(kin)=52.686 temperature=3.015 | | Etotal =179.155 grad(E)=0.319 E(BOND)=38.657 E(ANGL)=45.552 | | E(DIHE)=8.861 E(IMPR)=19.343 E(VDW )=30.363 E(ELEC)=84.457 | | E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=9.852 | | 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 746870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7795.775 E(kin)=6172.351 temperature=353.183 | | Etotal =-13968.125 grad(E)=28.457 E(BOND)=2061.908 E(ANGL)=1634.250 | | E(DIHE)=2865.589 E(IMPR)=284.022 E(VDW )=634.007 E(ELEC)=-21536.945 | | E(HARM)=0.000 E(CDIH)=12.665 E(NCS )=0.000 E(NOE )=76.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7766.964 E(kin)=6123.372 temperature=350.380 | | Etotal =-13890.336 grad(E)=28.835 E(BOND)=2101.735 E(ANGL)=1662.514 | | E(DIHE)=2876.695 E(IMPR)=302.773 E(VDW )=658.347 E(ELEC)=-21575.139 | | E(HARM)=0.000 E(CDIH)=13.286 E(NCS )=0.000 E(NOE )=69.452 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.550 E(kin)=45.303 temperature=2.592 | | Etotal =50.579 grad(E)=0.257 E(BOND)=30.026 E(ANGL)=28.429 | | E(DIHE)=6.920 E(IMPR)=14.980 E(VDW )=18.454 E(ELEC)=37.415 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=5.915 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7639.596 E(kin)=6146.199 temperature=351.687 | | Etotal =-13785.794 grad(E)=28.980 E(BOND)=2115.398 E(ANGL)=1671.118 | | E(DIHE)=2870.631 E(IMPR)=311.608 E(VDW )=658.401 E(ELEC)=-21496.034 | | E(HARM)=0.000 E(CDIH)=14.373 E(NCS )=0.000 E(NOE )=68.711 | | 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 150 steps ----------------------- | E(kin)+E(total)=193.122 E(kin)=52.869 temperature=3.025 | | Etotal =166.478 grad(E)=0.317 E(BOND)=37.284 E(ANGL)=41.106 | | E(DIHE)=9.311 E(IMPR)=19.059 E(VDW )=26.984 E(ELEC)=91.382 | | E(HARM)=0.000 E(CDIH)=3.656 E(NCS )=0.000 E(NOE )=8.755 | | 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 749275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7850.282 E(kin)=6174.268 temperature=353.293 | | Etotal =-14024.549 grad(E)=28.448 E(BOND)=2070.348 E(ANGL)=1613.480 | | E(DIHE)=2869.560 E(IMPR)=298.756 E(VDW )=687.229 E(ELEC)=-21642.389 | | E(HARM)=0.000 E(CDIH)=11.440 E(NCS )=0.000 E(NOE )=67.028 | | 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)=-7826.568 E(kin)=6123.203 temperature=350.371 | | Etotal =-13949.770 grad(E)=28.816 E(BOND)=2091.816 E(ANGL)=1647.551 | | E(DIHE)=2876.573 E(IMPR)=303.171 E(VDW )=687.868 E(ELEC)=-21637.358 | | E(HARM)=0.000 E(CDIH)=11.826 E(NCS )=0.000 E(NOE )=68.784 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.732 E(kin)=33.058 temperature=1.892 | | Etotal =45.871 grad(E)=0.231 E(BOND)=27.551 E(ANGL)=39.484 | | E(DIHE)=7.724 E(IMPR)=11.129 E(VDW )=40.650 E(ELEC)=54.131 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=8.606 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7686.339 E(kin)=6140.450 temperature=351.358 | | Etotal =-13826.788 grad(E)=28.939 E(BOND)=2109.502 E(ANGL)=1665.226 | | E(DIHE)=2872.116 E(IMPR)=309.498 E(VDW )=665.768 E(ELEC)=-21531.365 | | E(HARM)=0.000 E(CDIH)=13.737 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 200 steps ----------------------- | E(kin)+E(total)=186.534 E(kin)=49.686 temperature=2.843 | | Etotal =162.338 grad(E)=0.306 E(BOND)=36.560 E(ANGL)=41.967 | | E(DIHE)=9.304 E(IMPR)=17.798 E(VDW )=33.496 E(ELEC)=103.636 | | E(HARM)=0.000 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=8.718 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 velocity [A/ps] : 0.02438 -0.02805 0.00688 ang. mom. [amu A/ps] :-200764.93560-274401.79978-163826.84083 kin. ener. [Kcal/mol] : 0.50047 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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)=-8137.275 E(kin)=5751.326 temperature=329.092 | | Etotal =-13888.601 grad(E)=28.503 E(BOND)=2036.974 E(ANGL)=1663.300 | | E(DIHE)=2869.560 E(IMPR)=418.258 E(VDW )=687.229 E(ELEC)=-21642.389 | | E(HARM)=0.000 E(CDIH)=11.440 E(NCS )=0.000 E(NOE )=67.028 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 751845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8542.865 E(kin)=5721.000 temperature=327.357 | | Etotal =-14263.866 grad(E)=27.760 E(BOND)=1990.312 E(ANGL)=1571.122 | | E(DIHE)=2872.301 E(IMPR)=306.648 E(VDW )=585.688 E(ELEC)=-21680.075 | | E(HARM)=0.000 E(CDIH)=15.873 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)=-8399.514 E(kin)=5728.470 temperature=327.784 | | Etotal =-14127.985 grad(E)=28.104 E(BOND)=2045.983 E(ANGL)=1574.783 | | E(DIHE)=2874.523 E(IMPR)=323.711 E(VDW )=655.981 E(ELEC)=-21685.903 | | E(HARM)=0.000 E(CDIH)=12.021 E(NCS )=0.000 E(NOE )=70.917 | | 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)=106.939 E(kin)=41.421 temperature=2.370 | | Etotal =83.542 grad(E)=0.179 E(BOND)=35.520 E(ANGL)=28.673 | | E(DIHE)=5.599 E(IMPR)=20.389 E(VDW )=45.349 E(ELEC)=34.076 | | E(HARM)=0.000 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=6.303 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 750731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8747.832 E(kin)=5699.515 temperature=326.127 | | Etotal =-14447.347 grad(E)=27.661 E(BOND)=1973.519 E(ANGL)=1539.416 | | E(DIHE)=2886.974 E(IMPR)=295.772 E(VDW )=676.068 E(ELEC)=-21898.561 | | E(HARM)=0.000 E(CDIH)=18.899 E(NCS )=0.000 E(NOE )=60.565 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8669.497 E(kin)=5705.111 temperature=326.447 | | Etotal =-14374.608 grad(E)=27.787 E(BOND)=2013.800 E(ANGL)=1537.785 | | E(DIHE)=2876.527 E(IMPR)=311.934 E(VDW )=637.277 E(ELEC)=-21831.583 | | E(HARM)=0.000 E(CDIH)=13.724 E(NCS )=0.000 E(NOE )=65.929 | | 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)=64.846 E(kin)=29.352 temperature=1.680 | | Etotal =61.387 grad(E)=0.201 E(BOND)=34.612 E(ANGL)=27.872 | | E(DIHE)=7.019 E(IMPR)=10.067 E(VDW )=18.950 E(ELEC)=61.116 | | E(HARM)=0.000 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=4.326 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8534.506 E(kin)=5716.790 temperature=327.116 | | Etotal =-14251.296 grad(E)=27.946 E(BOND)=2029.891 E(ANGL)=1556.284 | | E(DIHE)=2875.525 E(IMPR)=317.822 E(VDW )=646.629 E(ELEC)=-21758.743 | | E(HARM)=0.000 E(CDIH)=12.873 E(NCS )=0.000 E(NOE )=68.423 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.379 E(kin)=37.750 temperature=2.160 | | Etotal =143.456 grad(E)=0.248 E(BOND)=38.585 E(ANGL)=33.789 | | E(DIHE)=6.427 E(IMPR)=17.123 E(VDW )=35.990 E(ELEC)=88.056 | | E(HARM)=0.000 E(CDIH)=2.855 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 | ------------------------------------------------------------------------------- NBONDS: found 751891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8816.432 E(kin)=5687.103 temperature=325.417 | | Etotal =-14503.535 grad(E)=27.911 E(BOND)=1994.101 E(ANGL)=1551.839 | | E(DIHE)=2847.548 E(IMPR)=293.996 E(VDW )=747.679 E(ELEC)=-22028.380 | | E(HARM)=0.000 E(CDIH)=10.686 E(NCS )=0.000 E(NOE )=78.995 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8804.909 E(kin)=5688.846 temperature=325.517 | | Etotal =-14493.755 grad(E)=27.632 E(BOND)=2015.108 E(ANGL)=1521.204 | | E(DIHE)=2865.822 E(IMPR)=294.636 E(VDW )=709.550 E(ELEC)=-21984.836 | | E(HARM)=0.000 E(CDIH)=13.368 E(NCS )=0.000 E(NOE )=71.394 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.801 E(kin)=29.407 temperature=1.683 | | Etotal =40.970 grad(E)=0.177 E(BOND)=27.175 E(ANGL)=27.944 | | E(DIHE)=12.501 E(IMPR)=8.223 E(VDW )=19.460 E(ELEC)=52.984 | | E(HARM)=0.000 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=5.297 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8624.640 E(kin)=5707.476 temperature=326.583 | | Etotal =-14332.116 grad(E)=27.841 E(BOND)=2024.963 E(ANGL)=1544.590 | | E(DIHE)=2872.291 E(IMPR)=310.094 E(VDW )=667.603 E(ELEC)=-21834.108 | | E(HARM)=0.000 E(CDIH)=13.038 E(NCS )=0.000 E(NOE )=69.413 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.493 E(kin)=37.574 temperature=2.150 | | Etotal =165.357 grad(E)=0.271 E(BOND)=35.878 E(ANGL)=35.985 | | E(DIHE)=10.028 E(IMPR)=18.370 E(VDW )=43.238 E(ELEC)=132.154 | | E(HARM)=0.000 E(CDIH)=3.079 E(NCS )=0.000 E(NOE )=5.911 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 753548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8880.626 E(kin)=5712.597 temperature=326.876 | | Etotal =-14593.223 grad(E)=27.320 E(BOND)=1996.729 E(ANGL)=1565.266 | | E(DIHE)=2840.739 E(IMPR)=310.490 E(VDW )=673.335 E(ELEC)=-22063.099 | | E(HARM)=0.000 E(CDIH)=15.476 E(NCS )=0.000 E(NOE )=67.840 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8847.184 E(kin)=5687.355 temperature=325.431 | | Etotal =-14534.539 grad(E)=27.556 E(BOND)=2001.588 E(ANGL)=1540.695 | | E(DIHE)=2839.112 E(IMPR)=296.686 E(VDW )=728.645 E(ELEC)=-22024.979 | | E(HARM)=0.000 E(CDIH)=12.588 E(NCS )=0.000 E(NOE )=71.126 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.722 E(kin)=29.020 temperature=1.661 | | Etotal =33.244 grad(E)=0.260 E(BOND)=26.067 E(ANGL)=30.776 | | E(DIHE)=5.879 E(IMPR)=8.991 E(VDW )=30.599 E(ELEC)=48.103 | | E(HARM)=0.000 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=4.634 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8680.276 E(kin)=5702.445 temperature=326.295 | | Etotal =-14382.722 grad(E)=27.770 E(BOND)=2019.119 E(ANGL)=1543.617 | | E(DIHE)=2863.996 E(IMPR)=306.742 E(VDW )=682.863 E(ELEC)=-21881.825 | | E(HARM)=0.000 E(CDIH)=12.925 E(NCS )=0.000 E(NOE )=69.841 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=186.663 E(kin)=36.679 temperature=2.099 | | Etotal =168.719 grad(E)=0.295 E(BOND)=35.182 E(ANGL)=34.797 | | E(DIHE)=17.043 E(IMPR)=17.522 E(VDW )=48.321 E(ELEC)=143.206 | | E(HARM)=0.000 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=5.668 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 velocity [A/ps] : -0.02521 -0.00094 0.01419 ang. mom. [amu A/ps] :-166873.44220 -57681.91423 196656.61341 kin. ener. [Kcal/mol] : 0.29360 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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)=-9169.407 E(kin)=5288.533 temperature=302.611 | | Etotal =-14457.939 grad(E)=27.472 E(BOND)=1964.045 E(ANGL)=1611.892 | | E(DIHE)=2840.739 E(IMPR)=431.832 E(VDW )=673.335 E(ELEC)=-22063.099 | | E(HARM)=0.000 E(CDIH)=15.476 E(NCS )=0.000 E(NOE )=67.840 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9727.305 E(kin)=5281.089 temperature=302.185 | | Etotal =-15008.393 grad(E)=26.602 E(BOND)=1920.905 E(ANGL)=1416.082 | | E(DIHE)=2870.502 E(IMPR)=299.188 E(VDW )=830.364 E(ELEC)=-22428.141 | | E(HARM)=0.000 E(CDIH)=10.313 E(NCS )=0.000 E(NOE )=72.393 | | 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)=-9487.276 E(kin)=5311.185 temperature=303.907 | | Etotal =-14798.461 grad(E)=27.111 E(BOND)=1926.464 E(ANGL)=1492.157 | | E(DIHE)=2850.793 E(IMPR)=304.481 E(VDW )=755.988 E(ELEC)=-22208.961 | | E(HARM)=0.000 E(CDIH)=11.742 E(NCS )=0.000 E(NOE )=68.876 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=167.537 E(kin)=34.387 temperature=1.968 | | Etotal =151.927 grad(E)=0.304 E(BOND)=42.313 E(ANGL)=44.042 | | E(DIHE)=8.177 E(IMPR)=27.276 E(VDW )=32.947 E(ELEC)=104.408 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=6.320 | | 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 755549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9776.937 E(kin)=5251.708 temperature=300.504 | | Etotal =-15028.645 grad(E)=26.976 E(BOND)=1927.503 E(ANGL)=1453.072 | | E(DIHE)=2873.195 E(IMPR)=285.448 E(VDW )=792.449 E(ELEC)=-22435.279 | | E(HARM)=0.000 E(CDIH)=12.261 E(NCS )=0.000 E(NOE )=62.706 | | 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)=-9773.354 E(kin)=5249.244 temperature=300.363 | | Etotal =-15022.599 grad(E)=26.777 E(BOND)=1905.653 E(ANGL)=1464.511 | | E(DIHE)=2873.558 E(IMPR)=285.105 E(VDW )=819.849 E(ELEC)=-22450.286 | | E(HARM)=0.000 E(CDIH)=13.871 E(NCS )=0.000 E(NOE )=65.140 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.002 E(kin)=35.586 temperature=2.036 | | Etotal =44.160 grad(E)=0.167 E(BOND)=35.460 E(ANGL)=31.815 | | E(DIHE)=10.059 E(IMPR)=10.215 E(VDW )=24.396 E(ELEC)=31.120 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=5.319 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9630.315 E(kin)=5280.215 temperature=302.135 | | Etotal =-14910.530 grad(E)=26.944 E(BOND)=1916.058 E(ANGL)=1478.334 | | E(DIHE)=2862.176 E(IMPR)=294.793 E(VDW )=787.918 E(ELEC)=-22329.624 | | E(HARM)=0.000 E(CDIH)=12.806 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 100 steps ----------------------- | E(kin)+E(total)=187.277 E(kin)=46.729 temperature=2.674 | | Etotal =158.352 grad(E)=0.297 E(BOND)=40.400 E(ANGL)=40.829 | | E(DIHE)=14.614 E(IMPR)=22.760 E(VDW )=43.127 E(ELEC)=143.158 | | E(HARM)=0.000 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=6.132 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9816.454 E(kin)=5285.559 temperature=302.441 | | Etotal =-15102.013 grad(E)=26.664 E(BOND)=1915.108 E(ANGL)=1425.765 | | E(DIHE)=2859.749 E(IMPR)=262.310 E(VDW )=787.806 E(ELEC)=-22436.632 | | E(HARM)=0.000 E(CDIH)=9.291 E(NCS )=0.000 E(NOE )=74.589 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9796.459 E(kin)=5248.404 temperature=300.315 | | Etotal =-15044.863 grad(E)=26.717 E(BOND)=1901.411 E(ANGL)=1453.508 | | E(DIHE)=2859.224 E(IMPR)=284.791 E(VDW )=794.989 E(ELEC)=-22422.847 | | E(HARM)=0.000 E(CDIH)=11.987 E(NCS )=0.000 E(NOE )=72.073 | | 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)=16.096 E(kin)=35.086 temperature=2.008 | | Etotal =37.553 grad(E)=0.188 E(BOND)=36.121 E(ANGL)=23.485 | | E(DIHE)=7.915 E(IMPR)=13.333 E(VDW )=16.446 E(ELEC)=28.763 | | E(HARM)=0.000 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=5.932 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9685.697 E(kin)=5269.611 temperature=301.528 | | Etotal =-14955.308 grad(E)=26.868 E(BOND)=1911.176 E(ANGL)=1470.059 | | E(DIHE)=2861.192 E(IMPR)=291.459 E(VDW )=790.275 E(ELEC)=-22360.698 | | E(HARM)=0.000 E(CDIH)=12.533 E(NCS )=0.000 E(NOE )=68.696 | | 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 150 steps ----------------------- | E(kin)+E(total)=172.053 E(kin)=45.727 temperature=2.616 | | Etotal =145.592 grad(E)=0.286 E(BOND)=39.632 E(ANGL)=37.844 | | E(DIHE)=12.853 E(IMPR)=20.660 E(VDW )=36.622 E(ELEC)=125.975 | | E(HARM)=0.000 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=6.519 | | 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 758428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9903.083 E(kin)=5192.068 temperature=297.091 | | Etotal =-15095.151 grad(E)=26.915 E(BOND)=1948.128 E(ANGL)=1460.812 | | E(DIHE)=2869.566 E(IMPR)=267.749 E(VDW )=908.696 E(ELEC)=-22627.605 | | E(HARM)=0.000 E(CDIH)=9.781 E(NCS )=0.000 E(NOE )=67.721 | | 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)=-9882.308 E(kin)=5251.426 temperature=300.488 | | Etotal =-15133.734 grad(E)=26.686 E(BOND)=1895.629 E(ANGL)=1468.030 | | E(DIHE)=2862.984 E(IMPR)=280.726 E(VDW )=846.085 E(ELEC)=-22562.668 | | E(HARM)=0.000 E(CDIH)=12.636 E(NCS )=0.000 E(NOE )=62.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.711 E(kin)=27.218 temperature=1.557 | | Etotal =42.192 grad(E)=0.117 E(BOND)=34.543 E(ANGL)=28.157 | | E(DIHE)=10.522 E(IMPR)=10.915 E(VDW )=46.333 E(ELEC)=76.732 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=4.608 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9734.849 E(kin)=5265.065 temperature=301.268 | | Etotal =-14999.914 grad(E)=26.823 E(BOND)=1907.289 E(ANGL)=1469.551 | | E(DIHE)=2861.640 E(IMPR)=288.776 E(VDW )=804.228 E(ELEC)=-22411.191 | | E(HARM)=0.000 E(CDIH)=12.559 E(NCS )=0.000 E(NOE )=67.233 | | 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 200 steps ----------------------- | E(kin)+E(total)=172.754 E(kin)=42.608 temperature=2.438 | | Etotal =149.373 grad(E)=0.267 E(BOND)=39.008 E(ANGL)=35.681 | | E(DIHE)=12.336 E(IMPR)=19.274 E(VDW )=46.115 E(ELEC)=144.992 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=6.604 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 velocity [A/ps] : -0.00369 -0.00811 0.01916 ang. mom. [amu A/ps] : 36791.35744-337225.52921 16124.93575 kin. ener. [Kcal/mol] : 0.15640 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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)=-10238.503 E(kin)=4753.572 temperature=272.000 | | Etotal =-14992.075 grad(E)=27.108 E(BOND)=1918.759 E(ANGL)=1504.692 | | E(DIHE)=2869.566 E(IMPR)=356.315 E(VDW )=908.696 E(ELEC)=-22627.605 | | E(HARM)=0.000 E(CDIH)=9.781 E(NCS )=0.000 E(NOE )=67.721 | | 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 760737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10716.595 E(kin)=4842.966 temperature=277.115 | | Etotal =-15559.562 grad(E)=25.785 E(BOND)=1821.934 E(ANGL)=1333.750 | | E(DIHE)=2874.612 E(IMPR)=262.076 E(VDW )=798.806 E(ELEC)=-22739.790 | | E(HARM)=0.000 E(CDIH)=11.300 E(NCS )=0.000 E(NOE )=77.749 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10543.952 E(kin)=4865.646 temperature=278.413 | | Etotal =-15409.598 grad(E)=26.063 E(BOND)=1825.074 E(ANGL)=1379.719 | | E(DIHE)=2874.202 E(IMPR)=269.734 E(VDW )=860.226 E(ELEC)=-22698.697 | | E(HARM)=0.000 E(CDIH)=11.769 E(NCS )=0.000 E(NOE )=68.375 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.312 E(kin)=45.200 temperature=2.586 | | Etotal =124.472 grad(E)=0.311 E(BOND)=42.550 E(ANGL)=34.085 | | E(DIHE)=7.543 E(IMPR)=19.631 E(VDW )=34.809 E(ELEC)=45.629 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=4.845 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10785.156 E(kin)=4831.686 temperature=276.470 | | Etotal =-15616.842 grad(E)=25.475 E(BOND)=1824.007 E(ANGL)=1311.003 | | E(DIHE)=2867.284 E(IMPR)=269.748 E(VDW )=986.082 E(ELEC)=-22950.772 | | E(HARM)=0.000 E(CDIH)=9.459 E(NCS )=0.000 E(NOE )=66.347 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10780.302 E(kin)=4813.448 temperature=275.426 | | Etotal =-15593.750 grad(E)=25.735 E(BOND)=1814.566 E(ANGL)=1338.490 | | E(DIHE)=2864.609 E(IMPR)=262.394 E(VDW )=886.101 E(ELEC)=-22843.894 | | E(HARM)=0.000 E(CDIH)=10.879 E(NCS )=0.000 E(NOE )=73.106 | | 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)=21.041 E(kin)=27.830 temperature=1.592 | | Etotal =28.158 grad(E)=0.233 E(BOND)=36.842 E(ANGL)=22.344 | | E(DIHE)=5.918 E(IMPR)=7.182 E(VDW )=56.558 E(ELEC)=71.128 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=5.900 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10662.127 E(kin)=4839.547 temperature=276.920 | | Etotal =-15501.674 grad(E)=25.899 E(BOND)=1819.820 E(ANGL)=1359.105 | | E(DIHE)=2869.405 E(IMPR)=266.064 E(VDW )=873.164 E(ELEC)=-22771.296 | | E(HARM)=0.000 E(CDIH)=11.324 E(NCS )=0.000 E(NOE )=70.741 | | 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 100 steps ----------------------- | E(kin)+E(total)=159.166 E(kin)=45.716 temperature=2.616 | | Etotal =128.923 grad(E)=0.320 E(BOND)=40.144 E(ANGL)=35.433 | | E(DIHE)=8.305 E(IMPR)=15.230 E(VDW )=48.710 E(ELEC)=94.027 | | E(HARM)=0.000 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=5.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10903.315 E(kin)=4813.484 temperature=275.428 | | Etotal =-15716.800 grad(E)=25.613 E(BOND)=1831.647 E(ANGL)=1334.889 | | E(DIHE)=2851.454 E(IMPR)=244.435 E(VDW )=950.051 E(ELEC)=-23006.319 | | E(HARM)=0.000 E(CDIH)=10.117 E(NCS )=0.000 E(NOE )=66.926 | | 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)=-10834.837 E(kin)=4820.774 temperature=275.846 | | Etotal =-15655.611 grad(E)=25.670 E(BOND)=1803.698 E(ANGL)=1332.677 | | E(DIHE)=2854.479 E(IMPR)=254.393 E(VDW )=960.727 E(ELEC)=-22939.382 | | E(HARM)=0.000 E(CDIH)=10.755 E(NCS )=0.000 E(NOE )=67.042 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.873 E(kin)=32.172 temperature=1.841 | | Etotal =52.151 grad(E)=0.126 E(BOND)=32.538 E(ANGL)=21.481 | | E(DIHE)=9.725 E(IMPR)=9.414 E(VDW )=14.701 E(ELEC)=29.640 | | E(HARM)=0.000 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=4.882 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10719.697 E(kin)=4833.289 temperature=276.562 | | Etotal =-15552.986 grad(E)=25.823 E(BOND)=1814.446 E(ANGL)=1350.295 | | E(DIHE)=2864.430 E(IMPR)=262.174 E(VDW )=902.351 E(ELEC)=-22827.325 | | E(HARM)=0.000 E(CDIH)=11.134 E(NCS )=0.000 E(NOE )=69.508 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.160 E(kin)=42.622 temperature=2.439 | | Etotal =131.352 grad(E)=0.292 E(BOND)=38.536 E(ANGL)=33.853 | | E(DIHE)=11.270 E(IMPR)=14.644 E(VDW )=57.945 E(ELEC)=111.648 | | E(HARM)=0.000 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=5.843 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10919.277 E(kin)=4798.831 temperature=274.590 | | Etotal =-15718.108 grad(E)=25.765 E(BOND)=1846.388 E(ANGL)=1341.110 | | E(DIHE)=2851.743 E(IMPR)=280.744 E(VDW )=1065.787 E(ELEC)=-23176.484 | | E(HARM)=0.000 E(CDIH)=15.386 E(NCS )=0.000 E(NOE )=57.219 | | 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)=-10899.673 E(kin)=4807.971 temperature=275.113 | | Etotal =-15707.644 grad(E)=25.599 E(BOND)=1799.048 E(ANGL)=1341.121 | | E(DIHE)=2853.835 E(IMPR)=268.921 E(VDW )=1009.758 E(ELEC)=-23055.953 | | E(HARM)=0.000 E(CDIH)=10.204 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.736 E(kin)=27.607 temperature=1.580 | | Etotal =34.208 grad(E)=0.126 E(BOND)=31.355 E(ANGL)=22.462 | | E(DIHE)=8.415 E(IMPR)=13.797 E(VDW )=41.699 E(ELEC)=79.975 | | E(HARM)=0.000 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=8.208 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10764.691 E(kin)=4826.960 temperature=276.200 | | Etotal =-15591.651 grad(E)=25.767 E(BOND)=1810.596 E(ANGL)=1348.002 | | E(DIHE)=2861.781 E(IMPR)=263.860 E(VDW )=929.203 E(ELEC)=-22884.482 | | E(HARM)=0.000 E(CDIH)=10.902 E(NCS )=0.000 E(NOE )=68.486 | | 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 200 steps ----------------------- | E(kin)+E(total)=155.752 E(kin)=40.905 temperature=2.341 | | Etotal =133.106 grad(E)=0.278 E(BOND)=37.470 E(ANGL)=31.645 | | E(DIHE)=11.576 E(IMPR)=14.730 E(VDW )=71.526 E(ELEC)=144.045 | | E(HARM)=0.000 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=6.751 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 velocity [A/ps] : 0.02936 0.01756 -0.01014 ang. mom. [amu A/ps] : -34888.07372 103694.64380 -26452.81709 kin. ener. [Kcal/mol] : 0.44596 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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)=-11204.743 E(kin)=4409.887 temperature=252.335 | | Etotal =-15614.630 grad(E)=26.170 E(BOND)=1818.406 E(ANGL)=1383.025 | | E(DIHE)=2851.743 E(IMPR)=370.288 E(VDW )=1065.787 E(ELEC)=-23176.484 | | E(HARM)=0.000 E(CDIH)=15.386 E(NCS )=0.000 E(NOE )=57.219 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 762175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11764.067 E(kin)=4390.381 temperature=251.218 | | Etotal =-16154.448 grad(E)=24.981 E(BOND)=1737.761 E(ANGL)=1266.571 | | E(DIHE)=2854.913 E(IMPR)=254.506 E(VDW )=897.961 E(ELEC)=-23239.403 | | E(HARM)=0.000 E(CDIH)=12.817 E(NCS )=0.000 E(NOE )=60.426 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11564.646 E(kin)=4437.028 temperature=253.888 | | Etotal =-16001.673 grad(E)=25.121 E(BOND)=1725.049 E(ANGL)=1295.319 | | E(DIHE)=2852.347 E(IMPR)=262.344 E(VDW )=946.280 E(ELEC)=-23158.386 | | E(HARM)=0.000 E(CDIH)=10.198 E(NCS )=0.000 E(NOE )=65.176 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.377 E(kin)=47.029 temperature=2.691 | | Etotal =136.965 grad(E)=0.315 E(BOND)=44.470 E(ANGL)=34.712 | | E(DIHE)=6.168 E(IMPR)=20.438 E(VDW )=60.533 E(ELEC)=38.296 | | E(HARM)=0.000 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=9.338 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11883.298 E(kin)=4349.249 temperature=248.865 | | Etotal =-16232.546 grad(E)=24.817 E(BOND)=1726.468 E(ANGL)=1257.290 | | E(DIHE)=2843.130 E(IMPR)=247.454 E(VDW )=1108.031 E(ELEC)=-23502.779 | | E(HARM)=0.000 E(CDIH)=12.765 E(NCS )=0.000 E(NOE )=75.095 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11837.734 E(kin)=4382.508 temperature=250.768 | | Etotal =-16220.243 grad(E)=24.745 E(BOND)=1687.476 E(ANGL)=1240.660 | | E(DIHE)=2851.539 E(IMPR)=256.953 E(VDW )=1018.408 E(ELEC)=-23353.773 | | E(HARM)=0.000 E(CDIH)=11.116 E(NCS )=0.000 E(NOE )=67.378 | | 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 50 steps ----------------------- | E(kin)+E(total)=37.915 E(kin)=22.719 temperature=1.300 | | Etotal =39.376 grad(E)=0.143 E(BOND)=32.970 E(ANGL)=21.572 | | E(DIHE)=7.559 E(IMPR)=7.668 E(VDW )=46.609 E(ELEC)=78.602 | | E(HARM)=0.000 E(CDIH)=2.889 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 100 steps ----------------------------- | E(kin)+E(total)=-11701.190 E(kin)=4409.768 temperature=252.328 | | Etotal =-16110.958 grad(E)=24.933 E(BOND)=1706.263 E(ANGL)=1267.989 | | E(DIHE)=2851.943 E(IMPR)=259.649 E(VDW )=982.344 E(ELEC)=-23256.080 | | E(HARM)=0.000 E(CDIH)=10.657 E(NCS )=0.000 E(NOE )=66.277 | | E(COUP)=0.000 E(CARB)=0.000 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)=182.219 E(kin)=45.903 temperature=2.627 | | Etotal =148.654 grad(E)=0.309 E(BOND)=43.419 E(ANGL)=39.775 | | E(DIHE)=6.911 E(IMPR)=15.669 E(VDW )=64.953 E(ELEC)=115.613 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=8.989 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 762493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11887.516 E(kin)=4375.649 temperature=250.375 | | Etotal =-16263.165 grad(E)=24.612 E(BOND)=1703.596 E(ANGL)=1245.735 | | E(DIHE)=2869.192 E(IMPR)=248.418 E(VDW )=994.632 E(ELEC)=-23411.867 | | E(HARM)=0.000 E(CDIH)=10.458 E(NCS )=0.000 E(NOE )=76.671 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11885.644 E(kin)=4369.539 temperature=250.026 | | Etotal =-16255.183 grad(E)=24.702 E(BOND)=1683.887 E(ANGL)=1228.879 | | E(DIHE)=2860.401 E(IMPR)=255.545 E(VDW )=1055.005 E(ELEC)=-23423.721 | | E(HARM)=0.000 E(CDIH)=9.752 E(NCS )=0.000 E(NOE )=75.069 | | 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)=4.921 E(kin)=14.647 temperature=0.838 | | Etotal =14.371 grad(E)=0.100 E(BOND)=32.107 E(ANGL)=21.401 | | E(DIHE)=7.178 E(IMPR)=8.487 E(VDW )=56.086 E(ELEC)=71.288 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=5.868 | | 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)=-11762.675 E(kin)=4396.358 temperature=251.560 | | Etotal =-16159.033 grad(E)=24.856 E(BOND)=1698.804 E(ANGL)=1254.953 | | E(DIHE)=2854.762 E(IMPR)=258.281 E(VDW )=1006.564 E(ELEC)=-23311.960 | | E(HARM)=0.000 E(CDIH)=10.355 E(NCS )=0.000 E(NOE )=69.208 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.350 E(kin)=42.847 temperature=2.452 | | Etotal =139.368 grad(E)=0.281 E(BOND)=41.373 E(ANGL)=39.336 | | E(DIHE)=8.056 E(IMPR)=13.836 E(VDW )=70.954 E(ELEC)=129.808 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=9.084 | | 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 764780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11957.860 E(kin)=4405.917 temperature=252.107 | | Etotal =-16363.778 grad(E)=24.603 E(BOND)=1739.828 E(ANGL)=1220.914 | | E(DIHE)=2869.550 E(IMPR)=241.420 E(VDW )=1059.665 E(ELEC)=-23561.351 | | E(HARM)=0.000 E(CDIH)=7.771 E(NCS )=0.000 E(NOE )=58.424 | | 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)=-11947.092 E(kin)=4378.919 temperature=250.563 | | Etotal =-16326.010 grad(E)=24.628 E(BOND)=1679.813 E(ANGL)=1249.781 | | E(DIHE)=2863.315 E(IMPR)=251.963 E(VDW )=1033.022 E(ELEC)=-23477.543 | | E(HARM)=0.000 E(CDIH)=9.470 E(NCS )=0.000 E(NOE )=64.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.568 E(kin)=23.339 temperature=1.335 | | Etotal =25.524 grad(E)=0.132 E(BOND)=29.049 E(ANGL)=17.103 | | E(DIHE)=4.421 E(IMPR)=7.662 E(VDW )=23.295 E(ELEC)=44.985 | | E(HARM)=0.000 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=6.787 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11808.779 E(kin)=4391.998 temperature=251.311 | | Etotal =-16200.777 grad(E)=24.799 E(BOND)=1694.056 E(ANGL)=1253.660 | | E(DIHE)=2856.901 E(IMPR)=256.701 E(VDW )=1013.178 E(ELEC)=-23353.356 | | E(HARM)=0.000 E(CDIH)=10.134 E(NCS )=0.000 E(NOE )=67.948 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.761 E(kin)=39.624 temperature=2.267 | | Etotal =141.273 grad(E)=0.271 E(BOND)=39.527 E(ANGL)=35.194 | | E(DIHE)=8.203 E(IMPR)=12.874 E(VDW )=63.582 E(ELEC)=135.220 | | E(HARM)=0.000 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=8.841 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 velocity [A/ps] : -0.02056 -0.02055 -0.00771 ang. mom. [amu A/ps] : 86566.54922 -26564.20344 146776.05295 kin. ener. [Kcal/mol] : 0.31684 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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)=-12395.619 E(kin)=3878.442 temperature=221.925 | | Etotal =-16274.060 grad(E)=25.101 E(BOND)=1713.691 E(ANGL)=1259.909 | | E(DIHE)=2869.550 E(IMPR)=318.280 E(VDW )=1059.665 E(ELEC)=-23561.351 | | E(HARM)=0.000 E(CDIH)=7.771 E(NCS )=0.000 E(NOE )=58.424 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 767336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12826.705 E(kin)=3960.247 temperature=226.606 | | Etotal =-16786.952 grad(E)=23.893 E(BOND)=1584.742 E(ANGL)=1185.464 | | E(DIHE)=2870.431 E(IMPR)=234.313 E(VDW )=1113.645 E(ELEC)=-23856.978 | | E(HARM)=0.000 E(CDIH)=9.042 E(NCS )=0.000 E(NOE )=72.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12681.753 E(kin)=3986.430 temperature=228.104 | | Etotal =-16668.183 grad(E)=23.880 E(BOND)=1598.271 E(ANGL)=1157.830 | | E(DIHE)=2868.843 E(IMPR)=247.311 E(VDW )=1049.395 E(ELEC)=-23665.505 | | E(HARM)=0.000 E(CDIH)=8.736 E(NCS )=0.000 E(NOE )=66.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.897 E(kin)=45.235 temperature=2.588 | | Etotal =103.299 grad(E)=0.392 E(BOND)=33.742 E(ANGL)=30.011 | | E(DIHE)=4.970 E(IMPR)=13.268 E(VDW )=42.100 E(ELEC)=100.346 | | E(HARM)=0.000 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=4.376 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 768282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12918.153 E(kin)=3911.223 temperature=223.801 | | Etotal =-16829.376 grad(E)=23.591 E(BOND)=1616.557 E(ANGL)=1133.900 | | E(DIHE)=2849.621 E(IMPR)=235.660 E(VDW )=1144.260 E(ELEC)=-23886.328 | | E(HARM)=0.000 E(CDIH)=8.549 E(NCS )=0.000 E(NOE )=68.405 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12905.338 E(kin)=3941.960 temperature=225.560 | | Etotal =-16847.298 grad(E)=23.546 E(BOND)=1587.637 E(ANGL)=1120.786 | | E(DIHE)=2858.213 E(IMPR)=233.357 E(VDW )=1123.757 E(ELEC)=-23852.944 | | E(HARM)=0.000 E(CDIH)=8.996 E(NCS )=0.000 E(NOE )=72.900 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.384 E(kin)=33.398 temperature=1.911 | | Etotal =30.607 grad(E)=0.286 E(BOND)=33.838 E(ANGL)=28.214 | | E(DIHE)=6.862 E(IMPR)=6.405 E(VDW )=15.441 E(ELEC)=28.931 | | E(HARM)=0.000 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=4.311 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12793.545 E(kin)=3964.195 temperature=226.832 | | Etotal =-16757.740 grad(E)=23.713 E(BOND)=1592.954 E(ANGL)=1139.308 | | E(DIHE)=2863.528 E(IMPR)=240.334 E(VDW )=1086.576 E(ELEC)=-23759.224 | | E(HARM)=0.000 E(CDIH)=8.866 E(NCS )=0.000 E(NOE )=69.918 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.029 E(kin)=45.555 temperature=2.607 | | Etotal =117.577 grad(E)=0.382 E(BOND)=34.206 E(ANGL)=34.517 | | E(DIHE)=8.009 E(IMPR)=12.539 E(VDW )=48.866 E(ELEC)=119.317 | | E(HARM)=0.000 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=5.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12961.125 E(kin)=3960.920 temperature=226.645 | | Etotal =-16922.045 grad(E)=23.220 E(BOND)=1579.022 E(ANGL)=1111.166 | | E(DIHE)=2857.779 E(IMPR)=253.748 E(VDW )=1227.846 E(ELEC)=-24024.021 | | E(HARM)=0.000 E(CDIH)=8.737 E(NCS )=0.000 E(NOE )=63.677 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12922.541 E(kin)=3937.785 temperature=225.321 | | Etotal =-16860.326 grad(E)=23.549 E(BOND)=1586.008 E(ANGL)=1137.523 | | E(DIHE)=2852.295 E(IMPR)=233.423 E(VDW )=1179.239 E(ELEC)=-23923.532 | | E(HARM)=0.000 E(CDIH)=8.280 E(NCS )=0.000 E(NOE )=66.437 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.444 E(kin)=31.123 temperature=1.781 | | Etotal =40.693 grad(E)=0.290 E(BOND)=30.516 E(ANGL)=27.336 | | E(DIHE)=4.517 E(IMPR)=9.252 E(VDW )=42.462 E(ELEC)=78.848 | | E(HARM)=0.000 E(CDIH)=1.467 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 150 steps ----------------------------- | E(kin)+E(total)=-12836.544 E(kin)=3955.392 temperature=226.328 | | Etotal =-16791.936 grad(E)=23.658 E(BOND)=1590.639 E(ANGL)=1138.713 | | E(DIHE)=2859.784 E(IMPR)=238.030 E(VDW )=1117.464 E(ELEC)=-23813.994 | | E(HARM)=0.000 E(CDIH)=8.671 E(NCS )=0.000 E(NOE )=68.758 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.803 E(kin)=43.143 temperature=2.469 | | Etotal =110.031 grad(E)=0.362 E(BOND)=33.184 E(ANGL)=32.312 | | E(DIHE)=8.809 E(IMPR)=11.998 E(VDW )=64.039 E(ELEC)=132.524 | | E(HARM)=0.000 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=5.750 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 771755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12983.744 E(kin)=3871.497 temperature=221.528 | | Etotal =-16855.241 grad(E)=23.379 E(BOND)=1615.110 E(ANGL)=1154.186 | | E(DIHE)=2850.807 E(IMPR)=240.692 E(VDW )=1130.070 E(ELEC)=-23928.112 | | E(HARM)=0.000 E(CDIH)=12.265 E(NCS )=0.000 E(NOE )=69.740 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12959.283 E(kin)=3933.106 temperature=225.053 | | Etotal =-16892.389 grad(E)=23.497 E(BOND)=1584.735 E(ANGL)=1144.646 | | E(DIHE)=2853.152 E(IMPR)=238.157 E(VDW )=1182.020 E(ELEC)=-23974.598 | | E(HARM)=0.000 E(CDIH)=9.368 E(NCS )=0.000 E(NOE )=70.131 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.560 E(kin)=26.542 temperature=1.519 | | Etotal =33.494 grad(E)=0.191 E(BOND)=30.594 E(ANGL)=20.072 | | E(DIHE)=5.176 E(IMPR)=9.573 E(VDW )=24.947 E(ELEC)=28.716 | | E(HARM)=0.000 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=9.309 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12867.229 E(kin)=3949.820 temperature=226.009 | | Etotal =-16817.049 grad(E)=23.618 E(BOND)=1589.163 E(ANGL)=1140.196 | | E(DIHE)=2858.126 E(IMPR)=238.062 E(VDW )=1133.603 E(ELEC)=-23854.145 | | E(HARM)=0.000 E(CDIH)=8.845 E(NCS )=0.000 E(NOE )=69.101 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.982 E(kin)=40.807 temperature=2.335 | | Etotal =106.078 grad(E)=0.335 E(BOND)=32.656 E(ANGL)=29.839 | | E(DIHE)=8.553 E(IMPR)=11.440 E(VDW )=63.346 E(ELEC)=134.961 | | E(HARM)=0.000 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=6.842 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 velocity [A/ps] : -0.03159 0.01801 0.03885 ang. mom. [amu A/ps] : 11834.30956 88448.53226 -74841.16678 kin. ener. [Kcal/mol] : 0.99222 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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)=-13343.822 E(kin)=3475.274 temperature=198.856 | | Etotal =-16819.096 grad(E)=23.506 E(BOND)=1592.331 E(ANGL)=1193.283 | | E(DIHE)=2850.807 E(IMPR)=260.519 E(VDW )=1130.070 E(ELEC)=-23928.112 | | E(HARM)=0.000 E(CDIH)=12.265 E(NCS )=0.000 E(NOE )=69.740 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 773089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13865.129 E(kin)=3535.660 temperature=202.311 | | Etotal =-17400.790 grad(E)=22.270 E(BOND)=1512.821 E(ANGL)=991.818 | | E(DIHE)=2856.016 E(IMPR)=225.968 E(VDW )=1157.009 E(ELEC)=-24227.718 | | E(HARM)=0.000 E(CDIH)=7.335 E(NCS )=0.000 E(NOE )=75.962 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13653.189 E(kin)=3559.909 temperature=203.699 | | Etotal =-17213.098 grad(E)=22.718 E(BOND)=1512.720 E(ANGL)=1072.592 | | E(DIHE)=2857.913 E(IMPR)=225.593 E(VDW )=1112.972 E(ELEC)=-24073.533 | | E(HARM)=0.000 E(CDIH)=9.220 E(NCS )=0.000 E(NOE )=69.425 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.732 E(kin)=34.192 temperature=1.956 | | Etotal =135.360 grad(E)=0.285 E(BOND)=34.270 E(ANGL)=40.300 | | E(DIHE)=7.375 E(IMPR)=11.448 E(VDW )=25.078 E(ELEC)=113.933 | | E(HARM)=0.000 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=5.571 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 773293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13963.005 E(kin)=3493.005 temperature=199.870 | | Etotal =-17456.011 grad(E)=22.168 E(BOND)=1495.808 E(ANGL)=1026.286 | | E(DIHE)=2843.487 E(IMPR)=222.091 E(VDW )=1233.141 E(ELEC)=-24347.478 | | E(HARM)=0.000 E(CDIH)=6.598 E(NCS )=0.000 E(NOE )=64.055 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13943.831 E(kin)=3505.987 temperature=200.613 | | Etotal =-17449.818 grad(E)=22.254 E(BOND)=1483.653 E(ANGL)=1028.106 | | E(DIHE)=2848.833 E(IMPR)=220.410 E(VDW )=1169.499 E(ELEC)=-24275.880 | | E(HARM)=0.000 E(CDIH)=7.295 E(NCS )=0.000 E(NOE )=68.265 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.685 E(kin)=22.231 temperature=1.272 | | Etotal =27.313 grad(E)=0.112 E(BOND)=31.017 E(ANGL)=15.912 | | E(DIHE)=5.349 E(IMPR)=6.849 E(VDW )=31.059 E(ELEC)=41.493 | | E(HARM)=0.000 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=5.520 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13798.510 E(kin)=3532.948 temperature=202.156 | | Etotal =-17331.458 grad(E)=22.486 E(BOND)=1498.186 E(ANGL)=1050.349 | | E(DIHE)=2853.373 E(IMPR)=223.002 E(VDW )=1141.236 E(ELEC)=-24174.707 | | E(HARM)=0.000 E(CDIH)=8.257 E(NCS )=0.000 E(NOE )=68.845 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.126 E(kin)=39.478 temperature=2.259 | | Etotal =153.438 grad(E)=0.317 E(BOND)=35.770 E(ANGL)=37.860 | | E(DIHE)=7.881 E(IMPR)=9.782 E(VDW )=39.945 E(ELEC)=132.617 | | E(HARM)=0.000 E(CDIH)=1.990 E(NCS )=0.000 E(NOE )=5.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13997.130 E(kin)=3500.340 temperature=200.290 | | Etotal =-17497.471 grad(E)=22.090 E(BOND)=1494.568 E(ANGL)=1031.961 | | E(DIHE)=2845.419 E(IMPR)=203.574 E(VDW )=1173.609 E(ELEC)=-24317.968 | | E(HARM)=0.000 E(CDIH)=7.053 E(NCS )=0.000 E(NOE )=64.313 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13984.830 E(kin)=3499.647 temperature=200.250 | | Etotal =-17484.477 grad(E)=22.184 E(BOND)=1474.354 E(ANGL)=1019.161 | | E(DIHE)=2846.929 E(IMPR)=217.246 E(VDW )=1197.466 E(ELEC)=-24316.211 | | E(HARM)=0.000 E(CDIH)=7.862 E(NCS )=0.000 E(NOE )=68.716 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.471 E(kin)=25.480 temperature=1.458 | | Etotal =29.627 grad(E)=0.236 E(BOND)=26.434 E(ANGL)=20.570 | | E(DIHE)=3.824 E(IMPR)=6.010 E(VDW )=10.509 E(ELEC)=23.481 | | E(HARM)=0.000 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=3.391 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13860.617 E(kin)=3521.848 temperature=201.521 | | Etotal =-17382.464 grad(E)=22.385 E(BOND)=1490.242 E(ANGL)=1039.953 | | E(DIHE)=2851.225 E(IMPR)=221.083 E(VDW )=1159.979 E(ELEC)=-24221.875 | | E(HARM)=0.000 E(CDIH)=8.126 E(NCS )=0.000 E(NOE )=68.802 | | 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 150 steps ----------------------- | E(kin)+E(total)=174.442 E(kin)=38.754 temperature=2.218 | | Etotal =145.573 grad(E)=0.325 E(BOND)=34.815 E(ANGL)=36.232 | | E(DIHE)=7.451 E(IMPR)=9.121 E(VDW )=42.464 E(ELEC)=127.900 | | E(HARM)=0.000 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=4.956 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 776016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14007.139 E(kin)=3522.158 temperature=201.539 | | Etotal =-17529.297 grad(E)=22.231 E(BOND)=1491.166 E(ANGL)=1042.917 | | E(DIHE)=2851.897 E(IMPR)=212.991 E(VDW )=1186.424 E(ELEC)=-24389.954 | | E(HARM)=0.000 E(CDIH)=8.948 E(NCS )=0.000 E(NOE )=66.314 | | 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)=-14004.540 E(kin)=3497.637 temperature=200.135 | | Etotal =-17502.177 grad(E)=22.143 E(BOND)=1474.100 E(ANGL)=1031.422 | | E(DIHE)=2855.189 E(IMPR)=216.014 E(VDW )=1146.444 E(ELEC)=-24299.359 | | E(HARM)=0.000 E(CDIH)=7.512 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)=5.949 E(kin)=20.939 temperature=1.198 | | Etotal =21.697 grad(E)=0.226 E(BOND)=31.870 E(ANGL)=21.214 | | E(DIHE)=6.661 E(IMPR)=7.543 E(VDW )=26.277 E(ELEC)=41.456 | | E(HARM)=0.000 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=5.167 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13896.598 E(kin)=3515.795 temperature=201.174 | | Etotal =-17412.393 grad(E)=22.325 E(BOND)=1486.207 E(ANGL)=1037.820 | | E(DIHE)=2852.216 E(IMPR)=219.816 E(VDW )=1156.595 E(ELEC)=-24241.246 | | E(HARM)=0.000 E(CDIH)=7.972 E(NCS )=0.000 E(NOE )=68.226 | | 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 200 steps ----------------------- | E(kin)+E(total)=163.448 E(kin)=36.687 temperature=2.099 | | Etotal =136.742 grad(E)=0.321 E(BOND)=34.812 E(ANGL)=33.328 | | E(DIHE)=7.462 E(IMPR)=9.024 E(VDW )=39.489 E(ELEC)=117.576 | | E(HARM)=0.000 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=5.108 | | E(COUP)=0.000 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] : 16.81797 -25.54210 29.57083 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 velocity [A/ps] : 0.01679 0.02516 -0.01214 ang. mom. [amu A/ps] : 145395.17287 -3543.09613 112202.72225 kin. ener. [Kcal/mol] : 0.37212 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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)=-14451.918 E(kin)=3053.833 temperature=174.741 | | Etotal =-17505.752 grad(E)=22.293 E(BOND)=1470.804 E(ANGL)=1077.002 | | E(DIHE)=2851.897 E(IMPR)=222.814 E(VDW )=1186.424 E(ELEC)=-24389.954 | | E(HARM)=0.000 E(CDIH)=8.948 E(NCS )=0.000 E(NOE )=66.314 | | 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 778517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14903.687 E(kin)=3075.507 temperature=175.981 | | Etotal =-17979.195 grad(E)=21.111 E(BOND)=1431.485 E(ANGL)=929.432 | | E(DIHE)=2840.592 E(IMPR)=185.735 E(VDW )=1261.449 E(ELEC)=-24694.331 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=60.368 | | 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)=-14726.732 E(kin)=3114.123 temperature=178.191 | | Etotal =-17840.856 grad(E)=21.260 E(BOND)=1419.350 E(ANGL)=969.105 | | E(DIHE)=2846.433 E(IMPR)=198.959 E(VDW )=1177.167 E(ELEC)=-24522.556 | | E(HARM)=0.000 E(CDIH)=7.105 E(NCS )=0.000 E(NOE )=63.583 | | 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 50 steps ----------------------- | E(kin)+E(total)=140.227 E(kin)=34.744 temperature=1.988 | | Etotal =123.211 grad(E)=0.411 E(BOND)=23.627 E(ANGL)=31.641 | | E(DIHE)=6.933 E(IMPR)=11.458 E(VDW )=38.882 E(ELEC)=94.610 | | E(HARM)=0.000 E(CDIH)=1.191 E(NCS )=0.000 E(NOE )=3.527 | | 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 779563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14998.748 E(kin)=3094.973 temperature=177.095 | | Etotal =-18093.721 grad(E)=20.544 E(BOND)=1377.988 E(ANGL)=912.998 | | E(DIHE)=2847.227 E(IMPR)=187.030 E(VDW )=1324.716 E(ELEC)=-24810.540 | | E(HARM)=0.000 E(CDIH)=8.079 E(NCS )=0.000 E(NOE )=58.782 | | 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)=-14975.753 E(kin)=3069.589 temperature=175.642 | | Etotal =-18045.342 grad(E)=20.845 E(BOND)=1393.208 E(ANGL)=926.106 | | E(DIHE)=2842.569 E(IMPR)=189.633 E(VDW )=1299.340 E(ELEC)=-24768.915 | | E(HARM)=0.000 E(CDIH)=8.264 E(NCS )=0.000 E(NOE )=64.452 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.517 E(kin)=23.550 temperature=1.348 | | Etotal =28.470 grad(E)=0.322 E(BOND)=18.883 E(ANGL)=19.900 | | E(DIHE)=3.352 E(IMPR)=6.510 E(VDW )=20.684 E(ELEC)=40.718 | | E(HARM)=0.000 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=3.152 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14851.243 E(kin)=3091.856 temperature=176.917 | | Etotal =-17943.099 grad(E)=21.052 E(BOND)=1406.279 E(ANGL)=947.605 | | E(DIHE)=2844.501 E(IMPR)=194.296 E(VDW )=1238.254 E(ELEC)=-24645.736 | | E(HARM)=0.000 E(CDIH)=7.684 E(NCS )=0.000 E(NOE )=64.018 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.188 E(kin)=37.104 temperature=2.123 | | Etotal =135.829 grad(E)=0.423 E(BOND)=25.065 E(ANGL)=34.071 | | E(DIHE)=5.778 E(IMPR)=10.420 E(VDW )=68.567 E(ELEC)=143.100 | | E(HARM)=0.000 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=3.373 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 781042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15070.776 E(kin)=3076.981 temperature=176.065 | | Etotal =-18147.757 grad(E)=20.764 E(BOND)=1397.492 E(ANGL)=900.005 | | E(DIHE)=2843.013 E(IMPR)=196.769 E(VDW )=1283.933 E(ELEC)=-24852.285 | | E(HARM)=0.000 E(CDIH)=10.647 E(NCS )=0.000 E(NOE )=72.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15030.289 E(kin)=3067.388 temperature=175.516 | | Etotal =-18097.677 grad(E)=20.737 E(BOND)=1390.224 E(ANGL)=927.768 | | E(DIHE)=2841.933 E(IMPR)=192.294 E(VDW )=1287.551 E(ELEC)=-24806.771 | | E(HARM)=0.000 E(CDIH)=8.013 E(NCS )=0.000 E(NOE )=61.311 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.650 E(kin)=15.725 temperature=0.900 | | Etotal =29.495 grad(E)=0.141 E(BOND)=19.069 E(ANGL)=15.050 | | E(DIHE)=3.473 E(IMPR)=8.484 E(VDW )=28.595 E(ELEC)=28.545 | | E(HARM)=0.000 E(CDIH)=1.522 E(NCS )=0.000 E(NOE )=4.000 | | E(COUP)=0.000 E(CARB)=0.000 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)=-14910.925 E(kin)=3083.700 temperature=176.450 | | Etotal =-17994.625 grad(E)=20.947 E(BOND)=1400.928 E(ANGL)=940.993 | | E(DIHE)=2843.645 E(IMPR)=193.629 E(VDW )=1254.686 E(ELEC)=-24699.414 | | E(HARM)=0.000 E(CDIH)=7.794 E(NCS )=0.000 E(NOE )=63.115 | | 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 150 steps ----------------------- | E(kin)+E(total)=156.211 E(kin)=33.664 temperature=1.926 | | Etotal =133.789 grad(E)=0.385 E(BOND)=24.440 E(ANGL)=30.608 | | E(DIHE)=5.267 E(IMPR)=9.863 E(VDW )=62.824 E(ELEC)=140.307 | | E(HARM)=0.000 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=3.814 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 782502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15049.800 E(kin)=3040.273 temperature=173.965 | | Etotal =-18090.073 grad(E)=20.677 E(BOND)=1413.499 E(ANGL)=917.911 | | E(DIHE)=2859.440 E(IMPR)=195.280 E(VDW )=1315.719 E(ELEC)=-24871.586 | | E(HARM)=0.000 E(CDIH)=8.415 E(NCS )=0.000 E(NOE )=71.249 | | 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)=-15061.550 E(kin)=3054.568 temperature=174.783 | | Etotal =-18116.117 grad(E)=20.727 E(BOND)=1394.615 E(ANGL)=931.136 | | E(DIHE)=2851.006 E(IMPR)=195.382 E(VDW )=1305.965 E(ELEC)=-24868.694 | | E(HARM)=0.000 E(CDIH)=9.649 E(NCS )=0.000 E(NOE )=64.824 | | 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)=9.948 E(kin)=19.146 temperature=1.096 | | Etotal =20.310 grad(E)=0.142 E(BOND)=19.360 E(ANGL)=15.197 | | E(DIHE)=3.020 E(IMPR)=4.664 E(VDW )=11.733 E(ELEC)=17.932 | | E(HARM)=0.000 E(CDIH)=1.676 E(NCS )=0.000 E(NOE )=4.468 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14948.581 E(kin)=3076.417 temperature=176.033 | | Etotal =-18024.998 grad(E)=20.892 E(BOND)=1399.349 E(ANGL)=938.529 | | E(DIHE)=2845.485 E(IMPR)=194.067 E(VDW )=1267.506 E(ELEC)=-24741.734 | | E(HARM)=0.000 E(CDIH)=8.258 E(NCS )=0.000 E(NOE )=63.543 | | 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 200 steps ----------------------- | E(kin)+E(total)=150.267 E(kin)=33.177 temperature=1.898 | | Etotal =127.653 grad(E)=0.354 E(BOND)=23.434 E(ANGL)=27.903 | | E(DIHE)=5.766 E(IMPR)=8.886 E(VDW )=59.056 E(ELEC)=142.190 | | E(HARM)=0.000 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=4.056 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 velocity [A/ps] : 0.01763 0.02680 -0.00719 ang. mom. [amu A/ps] : 38463.36054 38721.07446 329.89644 kin. ener. [Kcal/mol] : 0.37860 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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)=-15383.757 E(kin)=2675.967 temperature=153.119 | | Etotal =-18059.724 grad(E)=20.807 E(BOND)=1402.547 E(ANGL)=949.711 | | E(DIHE)=2859.440 E(IMPR)=204.781 E(VDW )=1315.719 E(ELEC)=-24871.586 | | E(HARM)=0.000 E(CDIH)=8.415 E(NCS )=0.000 E(NOE )=71.249 | | 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 784110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15941.791 E(kin)=2656.215 temperature=151.989 | | Etotal =-18598.006 grad(E)=19.379 E(BOND)=1330.211 E(ANGL)=830.636 | | E(DIHE)=2843.453 E(IMPR)=186.355 E(VDW )=1306.473 E(ELEC)=-25169.448 | | E(HARM)=0.000 E(CDIH)=10.250 E(NCS )=0.000 E(NOE )=64.063 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15739.274 E(kin)=2688.970 temperature=153.863 | | Etotal =-18428.244 grad(E)=19.985 E(BOND)=1323.714 E(ANGL)=860.868 | | E(DIHE)=2848.550 E(IMPR)=184.854 E(VDW )=1261.009 E(ELEC)=-24981.467 | | E(HARM)=0.000 E(CDIH)=8.749 E(NCS )=0.000 E(NOE )=65.479 | | 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)=178.462 E(kin)=41.481 temperature=2.374 | | Etotal =149.562 grad(E)=0.392 E(BOND)=27.338 E(ANGL)=30.403 | | E(DIHE)=3.166 E(IMPR)=8.279 E(VDW )=31.858 E(ELEC)=91.496 | | E(HARM)=0.000 E(CDIH)=1.392 E(NCS )=0.000 E(NOE )=3.351 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 784427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15999.177 E(kin)=2633.493 temperature=150.689 | | Etotal =-18632.670 grad(E)=19.410 E(BOND)=1330.236 E(ANGL)=814.387 | | E(DIHE)=2841.637 E(IMPR)=172.565 E(VDW )=1476.043 E(ELEC)=-25333.924 | | E(HARM)=0.000 E(CDIH)=7.529 E(NCS )=0.000 E(NOE )=58.857 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15985.898 E(kin)=2627.820 temperature=150.364 | | Etotal =-18613.718 grad(E)=19.546 E(BOND)=1306.789 E(ANGL)=831.757 | | E(DIHE)=2842.335 E(IMPR)=178.403 E(VDW )=1385.459 E(ELEC)=-25228.366 | | E(HARM)=0.000 E(CDIH)=7.691 E(NCS )=0.000 E(NOE )=62.214 | | 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)=20.511 E(kin)=23.708 temperature=1.357 | | Etotal =27.132 grad(E)=0.210 E(BOND)=25.610 E(ANGL)=13.834 | | E(DIHE)=6.037 E(IMPR)=5.586 E(VDW )=47.411 E(ELEC)=50.758 | | E(HARM)=0.000 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=3.712 | | E(COUP)=0.000 E(CARB)=0.000 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)=-15862.586 E(kin)=2658.395 temperature=152.114 | | Etotal =-18520.981 grad(E)=19.766 E(BOND)=1315.252 E(ANGL)=846.313 | | E(DIHE)=2845.443 E(IMPR)=181.629 E(VDW )=1323.234 E(ELEC)=-25104.916 | | E(HARM)=0.000 E(CDIH)=8.220 E(NCS )=0.000 E(NOE )=63.846 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.032 E(kin)=45.565 temperature=2.607 | | Etotal =141.960 grad(E)=0.384 E(BOND)=27.807 E(ANGL)=27.744 | | E(DIHE)=5.735 E(IMPR)=7.764 E(VDW )=74.184 E(ELEC)=143.922 | | E(HARM)=0.000 E(CDIH)=1.333 E(NCS )=0.000 E(NOE )=3.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16070.273 E(kin)=2618.411 temperature=149.826 | | Etotal =-18688.684 grad(E)=19.409 E(BOND)=1306.625 E(ANGL)=809.827 | | E(DIHE)=2838.326 E(IMPR)=173.430 E(VDW )=1408.002 E(ELEC)=-25288.021 | | E(HARM)=0.000 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=57.925 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16036.876 E(kin)=2630.495 temperature=150.517 | | Etotal =-18667.371 grad(E)=19.429 E(BOND)=1302.236 E(ANGL)=813.095 | | E(DIHE)=2836.416 E(IMPR)=172.435 E(VDW )=1427.937 E(ELEC)=-25289.750 | | E(HARM)=0.000 E(CDIH)=6.561 E(NCS )=0.000 E(NOE )=63.700 | | 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)=20.189 E(kin)=21.306 temperature=1.219 | | Etotal =26.827 grad(E)=0.184 E(BOND)=25.240 E(ANGL)=13.915 | | E(DIHE)=3.997 E(IMPR)=5.021 E(VDW )=38.517 E(ELEC)=35.411 | | E(HARM)=0.000 E(CDIH)=0.969 E(NCS )=0.000 E(NOE )=3.967 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15920.683 E(kin)=2649.095 temperature=151.582 | | Etotal =-18569.778 grad(E)=19.653 E(BOND)=1310.913 E(ANGL)=835.240 | | E(DIHE)=2842.434 E(IMPR)=178.564 E(VDW )=1358.135 E(ELEC)=-25166.527 | | E(HARM)=0.000 E(CDIH)=7.667 E(NCS )=0.000 E(NOE )=63.797 | | E(COUP)=0.000 E(CARB)=0.000 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)=166.673 E(kin)=41.333 temperature=2.365 | | Etotal =135.783 grad(E)=0.367 E(BOND)=27.667 E(ANGL)=28.686 | | E(DIHE)=6.735 E(IMPR)=8.208 E(VDW )=81.238 E(ELEC)=147.712 | | E(HARM)=0.000 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=3.919 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 787865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16070.415 E(kin)=2592.791 temperature=148.360 | | Etotal =-18663.206 grad(E)=19.571 E(BOND)=1309.464 E(ANGL)=842.799 | | E(DIHE)=2836.815 E(IMPR)=177.754 E(VDW )=1468.442 E(ELEC)=-25366.904 | | E(HARM)=0.000 E(CDIH)=9.377 E(NCS )=0.000 E(NOE )=59.047 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16071.219 E(kin)=2621.139 temperature=149.982 | | Etotal =-18692.358 grad(E)=19.364 E(BOND)=1308.647 E(ANGL)=824.494 | | E(DIHE)=2840.822 E(IMPR)=173.896 E(VDW )=1420.357 E(ELEC)=-25326.696 | | E(HARM)=0.000 E(CDIH)=6.751 E(NCS )=0.000 E(NOE )=59.371 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.605 E(kin)=19.466 temperature=1.114 | | Etotal =22.740 grad(E)=0.176 E(BOND)=24.159 E(ANGL)=13.474 | | E(DIHE)=3.111 E(IMPR)=5.293 E(VDW )=15.401 E(ELEC)=29.823 | | E(HARM)=0.000 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=2.353 | | 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)=-15958.317 E(kin)=2642.106 temperature=151.182 | | Etotal =-18600.423 grad(E)=19.581 E(BOND)=1310.346 E(ANGL)=832.554 | | E(DIHE)=2842.031 E(IMPR)=177.397 E(VDW )=1373.691 E(ELEC)=-25206.570 | | E(HARM)=0.000 E(CDIH)=7.438 E(NCS )=0.000 E(NOE )=62.691 | | 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 200 steps ----------------------- | E(kin)+E(total)=158.525 E(kin)=39.020 temperature=2.233 | | Etotal =129.516 grad(E)=0.353 E(BOND)=26.851 E(ANGL)=26.157 | | E(DIHE)=6.077 E(IMPR)=7.850 E(VDW )=75.729 E(ELEC)=146.276 | | E(HARM)=0.000 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=4.072 | | E(COUP)=0.000 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] : 16.81797 -25.54210 29.57083 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 velocity [A/ps] : -0.02494 0.03791 -0.00509 ang. mom. [amu A/ps] : 146367.02957 328750.51624 50268.74846 kin. ener. [Kcal/mol] : 0.73038 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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)=-16455.350 E(kin)=2168.374 temperature=124.075 | | Etotal =-18623.724 grad(E)=19.777 E(BOND)=1309.464 E(ANGL)=874.467 | | E(DIHE)=2836.815 E(IMPR)=185.568 E(VDW )=1468.442 E(ELEC)=-25366.904 | | E(HARM)=0.000 E(CDIH)=9.377 E(NCS )=0.000 E(NOE )=59.047 | | 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 788837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16942.588 E(kin)=2227.179 temperature=127.440 | | Etotal =-19169.766 grad(E)=18.075 E(BOND)=1217.912 E(ANGL)=733.399 | | E(DIHE)=2834.834 E(IMPR)=153.446 E(VDW )=1394.991 E(ELEC)=-25573.031 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=63.099 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16742.146 E(kin)=2245.060 temperature=128.463 | | Etotal =-18987.206 grad(E)=18.511 E(BOND)=1234.140 E(ANGL)=763.014 | | E(DIHE)=2841.133 E(IMPR)=169.034 E(VDW )=1403.745 E(ELEC)=-25466.236 | | E(HARM)=0.000 E(CDIH)=6.637 E(NCS )=0.000 E(NOE )=61.327 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.617 E(kin)=30.616 temperature=1.752 | | Etotal =138.991 grad(E)=0.394 E(BOND)=36.135 E(ANGL)=32.412 | | E(DIHE)=3.977 E(IMPR)=7.044 E(VDW )=20.616 E(ELEC)=75.790 | | E(HARM)=0.000 E(CDIH)=1.487 E(NCS )=0.000 E(NOE )=3.646 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 789306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17058.428 E(kin)=2171.449 temperature=124.251 | | Etotal =-19229.877 grad(E)=17.712 E(BOND)=1225.832 E(ANGL)=719.052 | | E(DIHE)=2834.165 E(IMPR)=155.200 E(VDW )=1514.009 E(ELEC)=-25743.105 | | E(HARM)=0.000 E(CDIH)=8.270 E(NCS )=0.000 E(NOE )=56.700 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17022.958 E(kin)=2196.700 temperature=125.696 | | Etotal =-19219.658 grad(E)=17.960 E(BOND)=1198.109 E(ANGL)=720.920 | | E(DIHE)=2834.718 E(IMPR)=159.145 E(VDW )=1466.201 E(ELEC)=-25668.862 | | E(HARM)=0.000 E(CDIH)=7.297 E(NCS )=0.000 E(NOE )=62.813 | | 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)=27.749 E(kin)=19.249 temperature=1.101 | | Etotal =23.984 grad(E)=0.211 E(BOND)=29.848 E(ANGL)=14.173 | | E(DIHE)=4.292 E(IMPR)=7.139 E(VDW )=43.487 E(ELEC)=59.520 | | E(HARM)=0.000 E(CDIH)=1.189 E(NCS )=0.000 E(NOE )=2.588 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16882.552 E(kin)=2220.880 temperature=127.079 | | Etotal =-19103.432 grad(E)=18.236 E(BOND)=1216.124 E(ANGL)=741.967 | | E(DIHE)=2837.926 E(IMPR)=164.090 E(VDW )=1434.973 E(ELEC)=-25567.549 | | E(HARM)=0.000 E(CDIH)=6.967 E(NCS )=0.000 E(NOE )=62.070 | | 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 100 steps ----------------------- | E(kin)+E(total)=179.031 E(kin)=35.194 temperature=2.014 | | Etotal =153.151 grad(E)=0.419 E(BOND)=37.721 E(ANGL)=32.691 | | E(DIHE)=5.235 E(IMPR)=8.645 E(VDW )=46.187 E(ELEC)=122.097 | | E(HARM)=0.000 E(CDIH)=1.386 E(NCS )=0.000 E(NOE )=3.248 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 790590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17010.592 E(kin)=2209.751 temperature=126.442 | | Etotal =-19220.343 grad(E)=17.747 E(BOND)=1252.585 E(ANGL)=698.011 | | E(DIHE)=2839.520 E(IMPR)=161.040 E(VDW )=1501.992 E(ELEC)=-25744.353 | | E(HARM)=0.000 E(CDIH)=7.369 E(NCS )=0.000 E(NOE )=63.495 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17027.341 E(kin)=2179.471 temperature=124.710 | | Etotal =-19206.812 grad(E)=17.963 E(BOND)=1200.458 E(ANGL)=727.976 | | E(DIHE)=2839.211 E(IMPR)=158.049 E(VDW )=1479.447 E(ELEC)=-25681.906 | | E(HARM)=0.000 E(CDIH)=7.238 E(NCS )=0.000 E(NOE )=62.714 | | 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)=9.709 E(kin)=16.762 temperature=0.959 | | Etotal =17.458 grad(E)=0.201 E(BOND)=29.028 E(ANGL)=12.168 | | E(DIHE)=2.990 E(IMPR)=5.111 E(VDW )=25.201 E(ELEC)=33.061 | | E(HARM)=0.000 E(CDIH)=1.084 E(NCS )=0.000 E(NOE )=3.140 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16930.815 E(kin)=2207.077 temperature=126.289 | | Etotal =-19137.892 grad(E)=18.145 E(BOND)=1210.902 E(ANGL)=737.303 | | E(DIHE)=2838.354 E(IMPR)=162.076 E(VDW )=1449.798 E(ELEC)=-25605.668 | | E(HARM)=0.000 E(CDIH)=7.057 E(NCS )=0.000 E(NOE )=62.285 | | 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 150 steps ----------------------- | E(kin)+E(total)=161.425 E(kin)=36.062 temperature=2.063 | | Etotal =134.586 grad(E)=0.383 E(BOND)=35.833 E(ANGL)=28.378 | | E(DIHE)=4.650 E(IMPR)=8.164 E(VDW )=45.535 E(ELEC)=114.930 | | E(HARM)=0.000 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=3.227 | | 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 791995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17029.974 E(kin)=2201.592 temperature=125.975 | | Etotal =-19231.566 grad(E)=17.773 E(BOND)=1233.229 E(ANGL)=728.155 | | E(DIHE)=2843.673 E(IMPR)=163.927 E(VDW )=1514.027 E(ELEC)=-25789.448 | | E(HARM)=0.000 E(CDIH)=8.685 E(NCS )=0.000 E(NOE )=66.188 | | 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)=-17014.776 E(kin)=2187.038 temperature=125.143 | | Etotal =-19201.814 grad(E)=17.974 E(BOND)=1201.526 E(ANGL)=728.730 | | E(DIHE)=2845.253 E(IMPR)=159.155 E(VDW )=1506.368 E(ELEC)=-25714.629 | | E(HARM)=0.000 E(CDIH)=7.434 E(NCS )=0.000 E(NOE )=64.347 | | 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)=10.497 E(kin)=17.295 temperature=0.990 | | Etotal =20.395 grad(E)=0.217 E(BOND)=27.076 E(ANGL)=16.751 | | E(DIHE)=1.552 E(IMPR)=4.717 E(VDW )=5.840 E(ELEC)=28.028 | | E(HARM)=0.000 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=4.500 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16951.805 E(kin)=2202.067 temperature=126.003 | | Etotal =-19153.872 grad(E)=18.102 E(BOND)=1208.558 E(ANGL)=735.160 | | E(DIHE)=2840.079 E(IMPR)=161.346 E(VDW )=1463.940 E(ELEC)=-25632.908 | | E(HARM)=0.000 E(CDIH)=7.152 E(NCS )=0.000 E(NOE )=62.800 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.544 E(kin)=33.547 temperature=1.920 | | Etotal =120.230 grad(E)=0.357 E(BOND)=34.099 E(ANGL)=26.228 | | E(DIHE)=5.074 E(IMPR)=7.559 E(VDW )=46.515 E(ELEC)=111.037 | | E(HARM)=0.000 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=3.697 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 velocity [A/ps] : 0.01034 0.03905 -0.00991 ang. mom. [amu A/ps] :-137995.70136 -84812.47595 129665.51660 kin. ener. [Kcal/mol] : 0.60600 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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)=-17470.400 E(kin)=1737.600 temperature=99.426 | | Etotal =-19208.000 grad(E)=17.888 E(BOND)=1233.229 E(ANGL)=751.721 | | E(DIHE)=2843.673 E(IMPR)=163.927 E(VDW )=1514.027 E(ELEC)=-25789.448 | | E(HARM)=0.000 E(CDIH)=8.685 E(NCS )=0.000 E(NOE )=66.188 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17902.996 E(kin)=1769.572 temperature=101.255 | | Etotal =-19672.568 grad(E)=16.276 E(BOND)=1128.271 E(ANGL)=629.151 | | E(DIHE)=2833.117 E(IMPR)=145.618 E(VDW )=1503.615 E(ELEC)=-25981.164 | | E(HARM)=0.000 E(CDIH)=7.218 E(NCS )=0.000 E(NOE )=61.604 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17737.863 E(kin)=1800.581 temperature=103.030 | | Etotal =-19538.443 grad(E)=16.639 E(BOND)=1121.403 E(ANGL)=658.250 | | E(DIHE)=2843.037 E(IMPR)=146.001 E(VDW )=1476.949 E(ELEC)=-25854.286 | | E(HARM)=0.000 E(CDIH)=7.883 E(NCS )=0.000 E(NOE )=62.322 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.540 E(kin)=29.711 temperature=1.700 | | Etotal =117.571 grad(E)=0.346 E(BOND)=33.889 E(ANGL)=31.408 | | E(DIHE)=5.199 E(IMPR)=4.897 E(VDW )=19.808 E(ELEC)=72.018 | | E(HARM)=0.000 E(CDIH)=1.606 E(NCS )=0.000 E(NOE )=2.375 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17987.820 E(kin)=1738.484 temperature=99.476 | | Etotal =-19726.304 grad(E)=16.119 E(BOND)=1148.060 E(ANGL)=615.856 | | E(DIHE)=2838.751 E(IMPR)=129.026 E(VDW )=1610.511 E(ELEC)=-26127.556 | | E(HARM)=0.000 E(CDIH)=7.756 E(NCS )=0.000 E(NOE )=51.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17952.682 E(kin)=1757.313 temperature=100.554 | | Etotal =-19709.995 grad(E)=16.176 E(BOND)=1108.208 E(ANGL)=632.147 | | E(DIHE)=2835.973 E(IMPR)=136.789 E(VDW )=1546.215 E(ELEC)=-26034.423 | | E(HARM)=0.000 E(CDIH)=7.037 E(NCS )=0.000 E(NOE )=58.060 | | 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)=25.746 E(kin)=12.805 temperature=0.733 | | Etotal =25.914 grad(E)=0.150 E(BOND)=31.096 E(ANGL)=9.809 | | E(DIHE)=3.337 E(IMPR)=5.792 E(VDW )=32.169 E(ELEC)=53.682 | | E(HARM)=0.000 E(CDIH)=1.042 E(NCS )=0.000 E(NOE )=2.690 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17845.272 E(kin)=1778.947 temperature=101.792 | | Etotal =-19624.219 grad(E)=16.408 E(BOND)=1114.805 E(ANGL)=645.199 | | E(DIHE)=2839.505 E(IMPR)=141.395 E(VDW )=1511.582 E(ELEC)=-25944.355 | | E(HARM)=0.000 E(CDIH)=7.460 E(NCS )=0.000 E(NOE )=60.191 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.037 E(kin)=31.486 temperature=1.802 | | Etotal =120.850 grad(E)=0.353 E(BOND)=33.185 E(ANGL)=26.677 | | E(DIHE)=5.617 E(IMPR)=7.070 E(VDW )=43.738 E(ELEC)=110.211 | | E(HARM)=0.000 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=3.314 | | 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 794423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17989.153 E(kin)=1768.208 temperature=101.177 | | Etotal =-19757.361 grad(E)=15.994 E(BOND)=1136.933 E(ANGL)=608.959 | | E(DIHE)=2837.900 E(IMPR)=140.007 E(VDW )=1547.642 E(ELEC)=-26102.311 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=68.280 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17984.997 E(kin)=1748.528 temperature=100.051 | | Etotal =-19733.525 grad(E)=16.095 E(BOND)=1107.569 E(ANGL)=625.507 | | E(DIHE)=2838.653 E(IMPR)=135.061 E(VDW )=1581.036 E(ELEC)=-26087.917 | | E(HARM)=0.000 E(CDIH)=6.184 E(NCS )=0.000 E(NOE )=60.383 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.857 E(kin)=12.304 temperature=0.704 | | Etotal =13.234 grad(E)=0.162 E(BOND)=29.898 E(ANGL)=11.855 | | E(DIHE)=4.982 E(IMPR)=5.483 E(VDW )=16.151 E(ELEC)=29.700 | | E(HARM)=0.000 E(CDIH)=0.893 E(NCS )=0.000 E(NOE )=4.309 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17891.847 E(kin)=1768.807 temperature=101.211 | | Etotal =-19660.654 grad(E)=16.303 E(BOND)=1112.393 E(ANGL)=638.635 | | E(DIHE)=2839.221 E(IMPR)=139.283 E(VDW )=1534.733 E(ELEC)=-25992.209 | | E(HARM)=0.000 E(CDIH)=7.035 E(NCS )=0.000 E(NOE )=60.255 | | 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 150 steps ----------------------- | E(kin)+E(total)=136.251 E(kin)=30.282 temperature=1.733 | | Etotal =111.579 grad(E)=0.337 E(BOND)=32.308 E(ANGL)=24.647 | | E(DIHE)=5.429 E(IMPR)=7.229 E(VDW )=49.339 E(ELEC)=113.894 | | E(HARM)=0.000 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=3.676 | | 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 795706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17977.061 E(kin)=1754.025 temperature=100.366 | | Etotal =-19731.085 grad(E)=16.142 E(BOND)=1150.464 E(ANGL)=643.493 | | E(DIHE)=2844.468 E(IMPR)=140.868 E(VDW )=1551.068 E(ELEC)=-26127.224 | | E(HARM)=0.000 E(CDIH)=7.968 E(NCS )=0.000 E(NOE )=57.809 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17978.680 E(kin)=1745.782 temperature=99.894 | | Etotal =-19724.462 grad(E)=16.111 E(BOND)=1109.190 E(ANGL)=633.696 | | E(DIHE)=2842.478 E(IMPR)=141.379 E(VDW )=1533.578 E(ELEC)=-26054.236 | | E(HARM)=0.000 E(CDIH)=7.143 E(NCS )=0.000 E(NOE )=62.310 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.947 E(kin)=8.146 temperature=0.466 | | Etotal =9.475 grad(E)=0.108 E(BOND)=29.205 E(ANGL)=10.707 | | E(DIHE)=3.403 E(IMPR)=4.213 E(VDW )=10.283 E(ELEC)=33.303 | | E(HARM)=0.000 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=3.885 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17913.555 E(kin)=1763.051 temperature=100.882 | | Etotal =-19676.606 grad(E)=16.255 E(BOND)=1111.592 E(ANGL)=637.400 | | E(DIHE)=2840.035 E(IMPR)=139.807 E(VDW )=1534.444 E(ELEC)=-26007.716 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=60.769 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.906 E(kin)=28.350 temperature=1.622 | | Etotal =100.614 grad(E)=0.308 E(BOND)=31.591 E(ANGL)=22.109 | | E(DIHE)=5.195 E(IMPR)=6.667 E(VDW )=43.040 E(ELEC)=103.574 | | E(HARM)=0.000 E(CDIH)=1.402 E(NCS )=0.000 E(NOE )=3.834 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 velocity [A/ps] : -0.01558 -0.01591 0.00300 ang. mom. [amu A/ps] : 18483.70229 -48196.95734 -51944.34204 kin. ener. [Kcal/mol] : 0.17686 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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)=-18420.419 E(kin)=1310.667 temperature=74.997 | | Etotal =-19731.085 grad(E)=16.142 E(BOND)=1150.464 E(ANGL)=643.493 | | E(DIHE)=2844.468 E(IMPR)=140.868 E(VDW )=1551.068 E(ELEC)=-26127.224 | | E(HARM)=0.000 E(CDIH)=7.968 E(NCS )=0.000 E(NOE )=57.809 | | 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 796949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18878.409 E(kin)=1335.471 temperature=76.416 | | Etotal =-20213.880 grad(E)=14.035 E(BOND)=1026.706 E(ANGL)=532.252 | | E(DIHE)=2832.630 E(IMPR)=123.465 E(VDW )=1625.403 E(ELEC)=-26422.819 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=62.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18701.230 E(kin)=1366.497 temperature=78.191 | | Etotal =-20067.728 grad(E)=14.538 E(BOND)=1027.363 E(ANGL)=559.648 | | E(DIHE)=2840.022 E(IMPR)=123.508 E(VDW )=1548.768 E(ELEC)=-26233.309 | | E(HARM)=0.000 E(CDIH)=6.535 E(NCS )=0.000 E(NOE )=59.738 | | 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 50 steps ----------------------- | E(kin)+E(total)=141.094 E(kin)=27.939 temperature=1.599 | | Etotal =120.484 grad(E)=0.418 E(BOND)=27.301 E(ANGL)=25.952 | | E(DIHE)=3.711 E(IMPR)=4.679 E(VDW )=35.138 E(ELEC)=111.153 | | E(HARM)=0.000 E(CDIH)=0.649 E(NCS )=0.000 E(NOE )=2.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18953.249 E(kin)=1310.845 temperature=75.007 | | Etotal =-20264.094 grad(E)=13.786 E(BOND)=1025.671 E(ANGL)=524.893 | | E(DIHE)=2834.406 E(IMPR)=116.031 E(VDW )=1661.534 E(ELEC)=-26483.651 | | E(HARM)=0.000 E(CDIH)=6.617 E(NCS )=0.000 E(NOE )=50.405 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18924.437 E(kin)=1319.056 temperature=75.477 | | Etotal =-20243.493 grad(E)=13.964 E(BOND)=1003.370 E(ANGL)=535.053 | | E(DIHE)=2830.906 E(IMPR)=118.319 E(VDW )=1669.550 E(ELEC)=-26467.012 | | E(HARM)=0.000 E(CDIH)=5.792 E(NCS )=0.000 E(NOE )=60.528 | | 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)=21.138 E(kin)=12.559 temperature=0.719 | | Etotal =21.410 grad(E)=0.175 E(BOND)=28.607 E(ANGL)=9.687 | | E(DIHE)=4.508 E(IMPR)=4.179 E(VDW )=17.540 E(ELEC)=36.816 | | E(HARM)=0.000 E(CDIH)=0.942 E(NCS )=0.000 E(NOE )=4.031 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18812.834 E(kin)=1342.777 temperature=76.834 | | Etotal =-20155.610 grad(E)=14.251 E(BOND)=1015.366 E(ANGL)=547.350 | | E(DIHE)=2835.464 E(IMPR)=120.914 E(VDW )=1609.159 E(ELEC)=-26350.160 | | E(HARM)=0.000 E(CDIH)=6.163 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 100 steps ----------------------- | E(kin)+E(total)=150.441 E(kin)=32.122 temperature=1.838 | | Etotal =123.332 grad(E)=0.431 E(BOND)=30.426 E(ANGL)=23.128 | | E(DIHE)=6.150 E(IMPR)=5.139 E(VDW )=66.470 E(ELEC)=143.211 | | E(HARM)=0.000 E(CDIH)=0.890 E(NCS )=0.000 E(NOE )=3.316 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 798082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18946.128 E(kin)=1312.148 temperature=75.081 | | Etotal =-20258.276 grad(E)=13.833 E(BOND)=991.159 E(ANGL)=530.395 | | E(DIHE)=2824.542 E(IMPR)=119.934 E(VDW )=1618.098 E(ELEC)=-26413.210 | | E(HARM)=0.000 E(CDIH)=5.808 E(NCS )=0.000 E(NOE )=64.998 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18954.191 E(kin)=1310.047 temperature=74.961 | | Etotal =-20264.238 grad(E)=13.879 E(BOND)=996.228 E(ANGL)=533.167 | | E(DIHE)=2830.301 E(IMPR)=117.377 E(VDW )=1631.374 E(ELEC)=-26438.739 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=60.911 | | 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 50 steps ----------------------- | E(kin)+E(total)=7.796 E(kin)=9.763 temperature=0.559 | | Etotal =12.287 grad(E)=0.127 E(BOND)=21.273 E(ANGL)=6.496 | | E(DIHE)=2.983 E(IMPR)=3.306 E(VDW )=17.874 E(ELEC)=29.396 | | E(HARM)=0.000 E(CDIH)=0.885 E(NCS )=0.000 E(NOE )=3.261 | | E(COUP)=0.000 E(CARB)=0.000 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)=-18859.953 E(kin)=1331.867 temperature=76.210 | | Etotal =-20191.819 grad(E)=14.127 E(BOND)=1008.987 E(ANGL)=542.623 | | E(DIHE)=2833.743 E(IMPR)=119.735 E(VDW )=1616.564 E(ELEC)=-26379.686 | | E(HARM)=0.000 E(CDIH)=5.823 E(NCS )=0.000 E(NOE )=60.392 | | 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 150 steps ----------------------- | E(kin)+E(total)=139.818 E(kin)=30.947 temperature=1.771 | | Etotal =113.195 grad(E)=0.400 E(BOND)=29.145 E(ANGL)=20.381 | | E(DIHE)=5.840 E(IMPR)=4.902 E(VDW )=56.229 E(ELEC)=125.318 | | E(HARM)=0.000 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=3.318 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 798575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18918.653 E(kin)=1298.525 temperature=74.302 | | Etotal =-20217.177 grad(E)=14.212 E(BOND)=1013.580 E(ANGL)=557.463 | | E(DIHE)=2829.678 E(IMPR)=117.155 E(VDW )=1681.339 E(ELEC)=-26490.468 | | E(HARM)=0.000 E(CDIH)=7.988 E(NCS )=0.000 E(NOE )=66.088 | | 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)=-18932.025 E(kin)=1307.331 temperature=74.806 | | Etotal =-20239.355 grad(E)=13.944 E(BOND)=1000.579 E(ANGL)=536.859 | | E(DIHE)=2830.498 E(IMPR)=118.069 E(VDW )=1653.399 E(ELEC)=-26446.990 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=62.526 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.823 E(kin)=8.177 temperature=0.468 | | Etotal =10.237 grad(E)=0.124 E(BOND)=25.380 E(ANGL)=9.892 | | E(DIHE)=3.198 E(IMPR)=5.948 E(VDW )=21.006 E(ELEC)=35.240 | | E(HARM)=0.000 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=2.233 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18877.971 E(kin)=1325.733 temperature=75.859 | | Etotal =-20203.703 grad(E)=14.081 E(BOND)=1006.885 E(ANGL)=541.182 | | E(DIHE)=2832.932 E(IMPR)=119.318 E(VDW )=1625.773 E(ELEC)=-26396.512 | | E(HARM)=0.000 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=60.926 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.089 E(kin)=29.118 temperature=1.666 | | Etotal =100.298 grad(E)=0.360 E(BOND)=28.484 E(ANGL)=18.499 | | E(DIHE)=5.487 E(IMPR)=5.233 E(VDW )=52.306 E(ELEC)=113.746 | | E(HARM)=0.000 E(CDIH)=1.035 E(NCS )=0.000 E(NOE )=3.218 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 velocity [A/ps] : -0.00214 0.01143 -0.00322 ang. mom. [amu A/ps] : -58106.11337 95817.76912 -9159.90585 kin. ener. [Kcal/mol] : 0.05097 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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)=-19332.663 E(kin)=884.515 temperature=50.612 | | Etotal =-20217.177 grad(E)=14.212 E(BOND)=1013.580 E(ANGL)=557.463 | | E(DIHE)=2829.678 E(IMPR)=117.155 E(VDW )=1681.339 E(ELEC)=-26490.468 | | E(HARM)=0.000 E(CDIH)=7.988 E(NCS )=0.000 E(NOE )=66.088 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 799948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19830.723 E(kin)=894.926 temperature=51.208 | | Etotal =-20725.649 grad(E)=11.595 E(BOND)=911.098 E(ANGL)=433.450 | | E(DIHE)=2820.862 E(IMPR)=95.459 E(VDW )=1635.752 E(ELEC)=-26686.631 | | E(HARM)=0.000 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=60.495 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19652.593 E(kin)=934.433 temperature=53.468 | | Etotal =-20587.026 grad(E)=12.039 E(BOND)=918.395 E(ANGL)=458.605 | | E(DIHE)=2827.778 E(IMPR)=96.151 E(VDW )=1623.794 E(ELEC)=-26576.899 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=59.869 | | 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)=151.459 E(kin)=35.345 temperature=2.022 | | Etotal =123.759 grad(E)=0.594 E(BOND)=23.983 E(ANGL)=29.252 | | E(DIHE)=2.594 E(IMPR)=4.281 E(VDW )=20.264 E(ELEC)=62.559 | | E(HARM)=0.000 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=2.144 | | 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 800490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19899.190 E(kin)=872.467 temperature=49.923 | | Etotal =-20771.657 grad(E)=11.201 E(BOND)=920.918 E(ANGL)=424.013 | | E(DIHE)=2829.713 E(IMPR)=90.263 E(VDW )=1752.993 E(ELEC)=-26848.591 | | E(HARM)=0.000 E(CDIH)=6.424 E(NCS )=0.000 E(NOE )=52.610 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19871.279 E(kin)=881.379 temperature=50.433 | | Etotal =-20752.658 grad(E)=11.362 E(BOND)=897.455 E(ANGL)=438.626 | | E(DIHE)=2825.252 E(IMPR)=94.202 E(VDW )=1695.802 E(ELEC)=-26767.177 | | E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=58.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.751 E(kin)=12.374 temperature=0.708 | | Etotal =22.823 grad(E)=0.279 E(BOND)=13.616 E(ANGL)=9.962 | | E(DIHE)=2.182 E(IMPR)=3.696 E(VDW )=33.088 E(ELEC)=52.036 | | E(HARM)=0.000 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=1.818 | | E(COUP)=0.000 E(CARB)=0.000 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)=-19761.936 E(kin)=907.906 temperature=51.951 | | Etotal =-20669.842 grad(E)=11.700 E(BOND)=907.925 E(ANGL)=448.616 | | E(DIHE)=2826.515 E(IMPR)=95.176 E(VDW )=1659.798 E(ELEC)=-26672.038 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=59.002 | | 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 100 steps ----------------------- | E(kin)+E(total)=153.757 E(kin)=37.481 temperature=2.145 | | Etotal =121.561 grad(E)=0.574 E(BOND)=22.134 E(ANGL)=24.026 | | E(DIHE)=2.710 E(IMPR)=4.116 E(VDW )=45.266 E(ELEC)=111.185 | | E(HARM)=0.000 E(CDIH)=0.715 E(NCS )=0.000 E(NOE )=2.168 | | 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 801636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19882.494 E(kin)=885.697 temperature=50.680 | | Etotal =-20768.190 grad(E)=11.108 E(BOND)=908.961 E(ANGL)=424.938 | | E(DIHE)=2824.036 E(IMPR)=99.253 E(VDW )=1716.923 E(ELEC)=-26809.209 | | E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=62.167 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19890.535 E(kin)=871.883 temperature=49.889 | | Etotal =-20762.418 grad(E)=11.306 E(BOND)=901.220 E(ANGL)=432.204 | | E(DIHE)=2827.688 E(IMPR)=92.535 E(VDW )=1754.178 E(ELEC)=-26833.957 | | E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=58.816 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.203 E(kin)=7.146 temperature=0.409 | | Etotal =8.948 grad(E)=0.159 E(BOND)=13.236 E(ANGL)=7.833 | | E(DIHE)=2.710 E(IMPR)=4.635 E(VDW )=13.631 E(ELEC)=19.768 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=2.607 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19804.802 E(kin)=895.898 temperature=51.263 | | Etotal =-20700.701 grad(E)=11.569 E(BOND)=905.690 E(ANGL)=443.145 | | E(DIHE)=2826.906 E(IMPR)=94.296 E(VDW )=1691.258 E(ELEC)=-26726.011 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=58.940 | | 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 150 steps ----------------------- | E(kin)+E(total)=139.445 E(kin)=35.242 temperature=2.017 | | Etotal =108.548 grad(E)=0.513 E(BOND)=19.875 E(ANGL)=21.567 | | E(DIHE)=2.765 E(IMPR)=4.473 E(VDW )=58.373 E(ELEC)=119.155 | | E(HARM)=0.000 E(CDIH)=0.692 E(NCS )=0.000 E(NOE )=2.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19848.575 E(kin)=860.778 temperature=49.254 | | Etotal =-20709.353 grad(E)=11.569 E(BOND)=929.943 E(ANGL)=451.822 | | E(DIHE)=2827.664 E(IMPR)=95.539 E(VDW )=1693.912 E(ELEC)=-26769.082 | | E(HARM)=0.000 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=55.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19868.651 E(kin)=869.507 temperature=49.753 | | Etotal =-20738.158 grad(E)=11.372 E(BOND)=900.960 E(ANGL)=437.464 | | E(DIHE)=2826.829 E(IMPR)=96.361 E(VDW )=1690.126 E(ELEC)=-26753.187 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=58.239 | | 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)=13.018 E(kin)=7.599 temperature=0.435 | | Etotal =15.995 grad(E)=0.156 E(BOND)=14.592 E(ANGL)=6.844 | | E(DIHE)=1.253 E(IMPR)=3.557 E(VDW )=7.116 E(ELEC)=24.483 | | E(HARM)=0.000 E(CDIH)=0.424 E(NCS )=0.000 E(NOE )=3.355 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19820.765 E(kin)=889.301 temperature=50.886 | | Etotal =-20710.065 grad(E)=11.520 E(BOND)=904.507 E(ANGL)=441.725 | | E(DIHE)=2826.887 E(IMPR)=94.812 E(VDW )=1690.975 E(ELEC)=-26732.805 | | E(HARM)=0.000 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=58.765 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.058 E(kin)=32.810 temperature=1.877 | | Etotal =95.729 grad(E)=0.459 E(BOND)=18.806 E(ANGL)=19.147 | | E(DIHE)=2.476 E(IMPR)=4.355 E(VDW )=50.680 E(ELEC)=104.579 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=2.639 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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 5863 SELRPN: 979 atoms have been selected out of 5863 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 5863 SELRPN: 979 atoms have been selected out of 5863 SELRPN: 979 atoms have been selected out of 5863 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 SELRPN: 5863 atoms have been selected out of 5863 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 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 SELRPN: 10 atoms have been selected out of 5863 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 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 SELRPN: 7 atoms have been selected out of 5863 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 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 SELRPN: 12 atoms have been selected out of 5863 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 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 SELRPN: 5 atoms have been selected out of 5863 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 119 atoms have been selected out of 5863 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 SELRPN: 124 atoms have been selected out of 5863 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5863 atoms have been selected out of 5863 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= 17589 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 velocity [A/ps] : 0.01088 0.00769 0.01850 ang. mom. [amu A/ps] : 47212.65119 -71807.14059 -99159.05968 kin. ener. [Kcal/mol] : 0.18205 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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)=-20274.456 E(kin)=434.897 temperature=24.885 | | Etotal =-20709.353 grad(E)=11.569 E(BOND)=929.943 E(ANGL)=451.822 | | E(DIHE)=2827.664 E(IMPR)=95.539 E(VDW )=1693.912 E(ELEC)=-26769.082 | | E(HARM)=0.000 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=55.910 | | E(COUP)=0.000 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)=-20756.113 E(kin)=456.090 temperature=26.098 | | Etotal =-21212.203 grad(E)=8.003 E(BOND)=800.589 E(ANGL)=329.660 | | E(DIHE)=2817.370 E(IMPR)=77.568 E(VDW )=1734.324 E(ELEC)=-27034.600 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=58.917 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20583.740 E(kin)=495.679 temperature=28.363 | | Etotal =-21079.419 grad(E)=8.686 E(BOND)=810.906 E(ANGL)=361.631 | | E(DIHE)=2824.135 E(IMPR)=78.690 E(VDW )=1680.392 E(ELEC)=-26898.328 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=58.604 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.681 E(kin)=34.441 temperature=1.971 | | Etotal =116.999 grad(E)=0.741 E(BOND)=23.099 E(ANGL)=24.653 | | E(DIHE)=2.947 E(IMPR)=3.116 E(VDW )=22.190 E(ELEC)=87.960 | | E(HARM)=0.000 E(CDIH)=0.557 E(NCS )=0.000 E(NOE )=2.227 | | 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 803750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20811.335 E(kin)=436.781 temperature=24.993 | | Etotal =-21248.116 grad(E)=7.638 E(BOND)=809.917 E(ANGL)=319.154 | | E(DIHE)=2824.011 E(IMPR)=70.152 E(VDW )=1818.372 E(ELEC)=-27147.697 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=52.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20791.052 E(kin)=442.988 temperature=25.348 | | Etotal =-21234.040 grad(E)=7.833 E(BOND)=793.854 E(ANGL)=330.143 | | E(DIHE)=2822.763 E(IMPR)=71.012 E(VDW )=1787.878 E(ELEC)=-27100.656 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=56.693 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.553 E(kin)=9.802 temperature=0.561 | | Etotal =15.060 grad(E)=0.247 E(BOND)=14.158 E(ANGL)=7.383 | | E(DIHE)=1.753 E(IMPR)=2.601 E(VDW )=25.542 E(ELEC)=36.917 | | E(HARM)=0.000 E(CDIH)=0.696 E(NCS )=0.000 E(NOE )=1.961 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20687.396 E(kin)=469.334 temperature=26.855 | | Etotal =-21156.730 grad(E)=8.260 E(BOND)=802.380 E(ANGL)=345.887 | | E(DIHE)=2823.449 E(IMPR)=74.851 E(VDW )=1734.135 E(ELEC)=-26999.492 | | E(HARM)=0.000 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=57.648 | | 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)=146.003 E(kin)=36.540 temperature=2.091 | | Etotal =113.731 grad(E)=0.698 E(BOND)=20.969 E(ANGL)=24.062 | | E(DIHE)=2.520 E(IMPR)=4.793 E(VDW )=58.828 E(ELEC)=121.590 | | E(HARM)=0.000 E(CDIH)=0.646 E(NCS )=0.000 E(NOE )=2.306 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 804261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20800.581 E(kin)=445.417 temperature=25.487 | | Etotal =-21245.998 grad(E)=7.681 E(BOND)=804.058 E(ANGL)=335.205 | | E(DIHE)=2815.232 E(IMPR)=71.105 E(VDW )=1787.086 E(ELEC)=-27121.390 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=58.592 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20810.832 E(kin)=435.920 temperature=24.943 | | Etotal =-21246.753 grad(E)=7.742 E(BOND)=792.577 E(ANGL)=335.401 | | E(DIHE)=2819.584 E(IMPR)=71.912 E(VDW )=1805.410 E(ELEC)=-27133.028 | | E(HARM)=0.000 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=57.145 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.641 E(kin)=8.158 temperature=0.467 | | Etotal =9.645 grad(E)=0.183 E(BOND)=13.264 E(ANGL)=5.476 | | E(DIHE)=2.145 E(IMPR)=2.375 E(VDW )=7.178 E(ELEC)=16.498 | | E(HARM)=0.000 E(CDIH)=0.588 E(NCS )=0.000 E(NOE )=1.314 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20728.541 E(kin)=458.196 temperature=26.218 | | Etotal =-21186.737 grad(E)=8.087 E(BOND)=799.113 E(ANGL)=342.391 | | E(DIHE)=2822.160 E(IMPR)=73.871 E(VDW )=1757.893 E(ELEC)=-27044.004 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=57.481 | | E(COUP)=0.000 E(CARB)=0.000 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)=132.681 E(kin)=34.065 temperature=1.949 | | Etotal =102.250 grad(E)=0.629 E(BOND)=19.317 E(ANGL)=20.504 | | E(DIHE)=3.014 E(IMPR)=4.372 E(VDW )=58.764 E(ELEC)=117.938 | | E(HARM)=0.000 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=2.044 | | 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 804695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20765.160 E(kin)=423.710 temperature=24.245 | | Etotal =-21188.870 grad(E)=8.293 E(BOND)=816.314 E(ANGL)=350.355 | | E(DIHE)=2817.432 E(IMPR)=79.826 E(VDW )=1748.999 E(ELEC)=-27066.842 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=60.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20786.875 E(kin)=432.388 temperature=24.741 | | Etotal =-21219.264 grad(E)=7.853 E(BOND)=790.401 E(ANGL)=337.222 | | E(DIHE)=2818.749 E(IMPR)=72.304 E(VDW )=1754.352 E(ELEC)=-27055.427 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=58.828 | | 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)=11.395 E(kin)=5.545 temperature=0.317 | | Etotal =13.816 grad(E)=0.162 E(BOND)=13.804 E(ANGL)=6.204 | | E(DIHE)=2.065 E(IMPR)=2.161 E(VDW )=19.408 E(ELEC)=28.991 | | E(HARM)=0.000 E(CDIH)=0.528 E(NCS )=0.000 E(NOE )=1.312 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20743.125 E(kin)=451.744 temperature=25.849 | | Etotal =-21194.869 grad(E)=8.029 E(BOND)=796.935 E(ANGL)=341.099 | | E(DIHE)=2821.307 E(IMPR)=73.479 E(VDW )=1757.008 E(ELEC)=-27046.860 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=57.818 | | E(COUP)=0.000 E(CARB)=0.000 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)=117.786 E(kin)=31.668 temperature=1.812 | | Etotal =89.930 grad(E)=0.560 E(BOND)=18.485 E(ANGL)=18.165 | | E(DIHE)=3.172 E(IMPR)=3.996 E(VDW )=51.831 E(ELEC)=103.280 | | E(HARM)=0.000 E(CDIH)=0.608 E(NCS )=0.000 E(NOE )=1.976 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.81797 -25.54210 29.57083 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= 17589 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21188.870 grad(E)=8.293 E(BOND)=816.314 E(ANGL)=350.355 | | E(DIHE)=2817.432 E(IMPR)=79.826 E(VDW )=1748.999 E(ELEC)=-27066.842 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=60.072 | | E(COUP)=0.000 E(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 =-21197.038 grad(E)=8.045 E(BOND)=812.298 E(ANGL)=346.792 | | E(DIHE)=2817.435 E(IMPR)=79.002 E(VDW )=1748.882 E(ELEC)=-27066.447 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=60.066 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21259.357 grad(E)=5.967 E(BOND)=780.310 E(ANGL)=319.810 | | E(DIHE)=2817.504 E(IMPR)=73.385 E(VDW )=1747.908 E(ELEC)=-27062.884 | | E(HARM)=0.000 E(CDIH)=4.600 E(NCS )=0.000 E(NOE )=60.010 | | E(COUP)=0.000 E(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 =-21326.963 grad(E)=4.624 E(BOND)=732.239 E(ANGL)=292.483 | | E(DIHE)=2818.070 E(IMPR)=73.896 E(VDW )=1746.039 E(ELEC)=-27053.668 | | E(HARM)=0.000 E(CDIH)=4.089 E(NCS )=0.000 E(NOE )=59.889 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21350.015 grad(E)=6.542 E(BOND)=705.927 E(ANGL)=286.804 | | E(DIHE)=2818.189 E(IMPR)=81.390 E(VDW )=1743.877 E(ELEC)=-27049.824 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=59.639 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21356.304 grad(E)=4.228 E(BOND)=712.012 E(ANGL)=287.862 | | E(DIHE)=2818.125 E(IMPR)=68.506 E(VDW )=1744.512 E(ELEC)=-27051.041 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=59.714 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21389.040 grad(E)=2.351 E(BOND)=696.733 E(ANGL)=280.310 | | E(DIHE)=2817.975 E(IMPR)=60.902 E(VDW )=1742.486 E(ELEC)=-27050.895 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=59.433 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21393.150 grad(E)=2.823 E(BOND)=694.285 E(ANGL)=278.692 | | E(DIHE)=2817.944 E(IMPR)=61.803 E(VDW )=1741.588 E(ELEC)=-27050.821 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=59.307 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21408.764 grad(E)=2.567 E(BOND)=690.691 E(ANGL)=275.398 | | E(DIHE)=2817.937 E(IMPR)=58.819 E(VDW )=1738.890 E(ELEC)=-27053.364 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=58.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21408.802 grad(E)=2.443 E(BOND)=690.722 E(ANGL)=275.451 | | E(DIHE)=2817.932 E(IMPR)=58.442 E(VDW )=1739.010 E(ELEC)=-27053.244 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=58.931 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21422.424 grad(E)=2.820 E(BOND)=686.617 E(ANGL)=271.648 | | E(DIHE)=2817.866 E(IMPR)=59.038 E(VDW )=1735.730 E(ELEC)=-27055.672 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=58.512 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21422.791 grad(E)=3.331 E(BOND)=686.303 E(ANGL)=271.183 | | E(DIHE)=2817.860 E(IMPR)=60.626 E(VDW )=1735.122 E(ELEC)=-27056.140 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=58.436 | | 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= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-21439.973 grad(E)=1.944 E(BOND)=684.895 E(ANGL)=268.450 | | E(DIHE)=2817.665 E(IMPR)=55.996 E(VDW )=1730.765 E(ELEC)=-27059.422 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=57.953 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-21440.914 grad(E)=2.319 E(BOND)=685.574 E(ANGL)=268.321 | | E(DIHE)=2817.631 E(IMPR)=56.857 E(VDW )=1729.562 E(ELEC)=-27060.385 | | E(HARM)=0.000 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=57.823 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21452.758 grad(E)=1.920 E(BOND)=683.716 E(ANGL)=266.232 | | E(DIHE)=2817.294 E(IMPR)=56.199 E(VDW )=1726.454 E(ELEC)=-27063.930 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=57.582 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21454.394 grad(E)=2.671 E(BOND)=683.943 E(ANGL)=265.843 | | E(DIHE)=2817.132 E(IMPR)=58.417 E(VDW )=1724.893 E(ELEC)=-27065.811 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=57.466 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21468.880 grad(E)=2.362 E(BOND)=686.112 E(ANGL)=264.235 | | E(DIHE)=2816.484 E(IMPR)=57.046 E(VDW )=1720.591 E(ELEC)=-27074.339 | | E(HARM)=0.000 E(CDIH)=3.801 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21468.962 grad(E)=2.544 E(BOND)=686.548 E(ANGL)=264.266 | | E(DIHE)=2816.435 E(IMPR)=57.564 E(VDW )=1720.271 E(ELEC)=-27075.028 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=57.171 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21486.232 grad(E)=1.861 E(BOND)=688.147 E(ANGL)=262.116 | | E(DIHE)=2816.176 E(IMPR)=56.381 E(VDW )=1717.092 E(ELEC)=-27086.770 | | E(HARM)=0.000 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=56.946 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21488.015 grad(E)=2.436 E(BOND)=690.536 E(ANGL)=262.520 | | E(DIHE)=2816.091 E(IMPR)=58.282 E(VDW )=1715.932 E(ELEC)=-27091.923 | | E(HARM)=0.000 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=56.864 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21495.718 grad(E)=4.131 E(BOND)=695.244 E(ANGL)=262.065 | | E(DIHE)=2815.924 E(IMPR)=64.333 E(VDW )=1713.406 E(ELEC)=-27107.014 | | E(HARM)=0.000 E(CDIH)=3.636 E(NCS )=0.000 E(NOE )=56.688 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21499.220 grad(E)=2.503 E(BOND)=692.150 E(ANGL)=261.616 | | E(DIHE)=2815.959 E(IMPR)=58.150 E(VDW )=1714.136 E(ELEC)=-27101.615 | | E(HARM)=0.000 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=56.743 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21509.084 grad(E)=1.995 E(BOND)=694.388 E(ANGL)=260.069 | | E(DIHE)=2815.483 E(IMPR)=57.482 E(VDW )=1712.732 E(ELEC)=-27109.543 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=56.706 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21509.228 grad(E)=1.761 E(BOND)=693.823 E(ANGL)=260.083 | | E(DIHE)=2815.530 E(IMPR)=56.878 E(VDW )=1712.848 E(ELEC)=-27108.697 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=56.709 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21515.941 grad(E)=1.254 E(BOND)=692.917 E(ANGL)=258.643 | | E(DIHE)=2815.395 E(IMPR)=55.318 E(VDW )=1712.206 E(ELEC)=-27110.762 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=56.774 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21516.909 grad(E)=1.685 E(BOND)=693.178 E(ANGL)=258.325 | | E(DIHE)=2815.337 E(IMPR)=55.848 E(VDW )=1711.921 E(ELEC)=-27111.895 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=56.813 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21522.744 grad(E)=2.642 E(BOND)=691.524 E(ANGL)=257.214 | | E(DIHE)=2815.387 E(IMPR)=57.448 E(VDW )=1711.159 E(ELEC)=-27115.860 | | E(HARM)=0.000 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=56.979 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21522.917 grad(E)=2.245 E(BOND)=691.595 E(ANGL)=257.266 | | E(DIHE)=2815.376 E(IMPR)=56.506 E(VDW )=1711.247 E(ELEC)=-27115.286 | | E(HARM)=0.000 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=56.953 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-21531.093 grad(E)=1.378 E(BOND)=689.983 E(ANGL)=256.925 | | E(DIHE)=2815.426 E(IMPR)=54.636 E(VDW )=1710.836 E(ELEC)=-27119.311 | | E(HARM)=0.000 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=57.109 | | E(COUP)=0.000 E(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 =-21532.315 grad(E)=1.744 E(BOND)=689.945 E(ANGL)=257.336 | | E(DIHE)=2815.477 E(IMPR)=55.314 E(VDW )=1710.726 E(ELEC)=-27121.574 | | E(HARM)=0.000 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=57.208 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21540.338 grad(E)=1.163 E(BOND)=687.129 E(ANGL)=256.525 | | E(DIHE)=2815.465 E(IMPR)=54.586 E(VDW )=1710.953 E(ELEC)=-27125.628 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=57.331 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-21542.015 grad(E)=1.557 E(BOND)=686.597 E(ANGL)=256.755 | | E(DIHE)=2815.485 E(IMPR)=55.580 E(VDW )=1711.275 E(ELEC)=-27128.504 | | E(HARM)=0.000 E(CDIH)=3.361 E(NCS )=0.000 E(NOE )=57.435 | | E(COUP)=0.000 E(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 =-21544.156 grad(E)=2.959 E(BOND)=685.978 E(ANGL)=255.556 | | E(DIHE)=2815.619 E(IMPR)=58.533 E(VDW )=1712.226 E(ELEC)=-27133.311 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=57.630 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-21546.490 grad(E)=1.591 E(BOND)=685.511 E(ANGL)=255.691 | | E(DIHE)=2815.547 E(IMPR)=55.260 E(VDW )=1711.766 E(ELEC)=-27131.301 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=57.542 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-21551.413 grad(E)=1.344 E(BOND)=684.029 E(ANGL)=254.396 | | E(DIHE)=2815.698 E(IMPR)=54.436 E(VDW )=1712.331 E(ELEC)=-27133.478 | | E(HARM)=0.000 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=57.635 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21551.463 grad(E)=1.484 E(BOND)=683.965 E(ANGL)=254.334 | | E(DIHE)=2815.717 E(IMPR)=54.639 E(VDW )=1712.405 E(ELEC)=-27133.719 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=57.647 | | E(COUP)=0.000 E(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 =-21557.182 grad(E)=1.357 E(BOND)=682.778 E(ANGL)=253.778 | | E(DIHE)=2815.617 E(IMPR)=54.227 E(VDW )=1713.318 E(ELEC)=-27138.061 | | E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=57.696 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21557.889 grad(E)=1.888 E(BOND)=682.676 E(ANGL)=253.857 | | E(DIHE)=2815.581 E(IMPR)=55.203 E(VDW )=1713.837 E(ELEC)=-27140.203 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=57.727 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21562.619 grad(E)=2.053 E(BOND)=683.735 E(ANGL)=254.907 | | E(DIHE)=2815.436 E(IMPR)=55.651 E(VDW )=1715.888 E(ELEC)=-27149.450 | | E(HARM)=0.000 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=57.796 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-21562.973 grad(E)=1.577 E(BOND)=683.299 E(ANGL)=254.528 | | E(DIHE)=2815.462 E(IMPR)=54.644 E(VDW )=1715.426 E(ELEC)=-27147.527 | | E(HARM)=0.000 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=57.779 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21567.747 grad(E)=1.149 E(BOND)=684.199 E(ANGL)=254.596 | | E(DIHE)=2815.393 E(IMPR)=54.060 E(VDW )=1716.802 E(ELEC)=-27154.150 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=57.806 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21568.391 grad(E)=1.544 E(BOND)=685.083 E(ANGL)=254.909 | | E(DIHE)=2815.372 E(IMPR)=54.835 E(VDW )=1717.581 E(ELEC)=-27157.622 | | E(HARM)=0.000 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=57.825 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21573.149 grad(E)=1.657 E(BOND)=687.485 E(ANGL)=254.440 | | E(DIHE)=2815.155 E(IMPR)=55.406 E(VDW )=1720.007 E(ELEC)=-27167.340 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=57.896 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21573.180 grad(E)=1.529 E(BOND)=687.222 E(ANGL)=254.423 | | E(DIHE)=2815.170 E(IMPR)=55.129 E(VDW )=1719.815 E(ELEC)=-27166.617 | | E(HARM)=0.000 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=57.890 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21578.071 grad(E)=1.280 E(BOND)=688.630 E(ANGL)=253.082 | | E(DIHE)=2815.173 E(IMPR)=54.764 E(VDW )=1722.381 E(ELEC)=-27173.758 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=57.981 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21578.078 grad(E)=1.328 E(BOND)=688.727 E(ANGL)=253.058 | | E(DIHE)=2815.174 E(IMPR)=54.854 E(VDW )=1722.486 E(ELEC)=-27174.032 | | E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=57.985 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21582.869 grad(E)=0.915 E(BOND)=689.119 E(ANGL)=252.108 | | E(DIHE)=2815.205 E(IMPR)=53.496 E(VDW )=1724.785 E(ELEC)=-27179.119 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=58.057 | | E(COUP)=0.000 E(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 =-21583.347 grad(E)=1.177 E(BOND)=689.797 E(ANGL)=252.016 | | E(DIHE)=2815.232 E(IMPR)=53.578 E(VDW )=1725.829 E(ELEC)=-27181.298 | | E(HARM)=0.000 E(CDIH)=3.408 E(NCS )=0.000 E(NOE )=58.091 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21586.178 grad(E)=2.010 E(BOND)=691.117 E(ANGL)=251.470 | | E(DIHE)=2815.455 E(IMPR)=54.697 E(VDW )=1728.649 E(ELEC)=-27189.178 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=58.100 | | 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= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-21586.493 grad(E)=1.501 E(BOND)=690.599 E(ANGL)=251.470 | | E(DIHE)=2815.398 E(IMPR)=53.803 E(VDW )=1727.950 E(ELEC)=-27187.290 | | E(HARM)=0.000 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=58.096 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21589.896 grad(E)=1.115 E(BOND)=691.628 E(ANGL)=251.427 | | E(DIHE)=2815.516 E(IMPR)=53.068 E(VDW )=1730.205 E(ELEC)=-27193.417 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=58.056 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21589.919 grad(E)=1.207 E(BOND)=691.782 E(ANGL)=251.464 | | E(DIHE)=2815.528 E(IMPR)=53.168 E(VDW )=1730.412 E(ELEC)=-27193.961 | | E(HARM)=0.000 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=58.053 | | E(COUP)=0.000 E(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 =-21593.274 grad(E)=0.899 E(BOND)=690.767 E(ANGL)=251.045 | | E(DIHE)=2815.426 E(IMPR)=52.828 E(VDW )=1732.039 E(ELEC)=-27196.929 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=57.963 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-21594.492 grad(E)=1.337 E(BOND)=690.357 E(ANGL)=251.048 | | E(DIHE)=2815.334 E(IMPR)=53.571 E(VDW )=1733.853 E(ELEC)=-27200.080 | | E(HARM)=0.000 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=57.873 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21596.067 grad(E)=2.206 E(BOND)=687.687 E(ANGL)=250.664 | | E(DIHE)=2815.049 E(IMPR)=55.667 E(VDW )=1737.501 E(ELEC)=-27203.774 | | E(HARM)=0.000 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=57.611 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21597.253 grad(E)=1.223 E(BOND)=688.427 E(ANGL)=250.605 | | E(DIHE)=2815.155 E(IMPR)=53.613 E(VDW )=1736.019 E(ELEC)=-27202.318 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=57.711 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21599.981 grad(E)=0.833 E(BOND)=686.608 E(ANGL)=250.284 | | E(DIHE)=2814.969 E(IMPR)=53.353 E(VDW )=1737.931 E(ELEC)=-27204.259 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=57.531 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-21600.080 grad(E)=0.984 E(BOND)=686.318 E(ANGL)=250.293 | | E(DIHE)=2814.929 E(IMPR)=53.589 E(VDW )=1738.383 E(ELEC)=-27204.703 | | E(HARM)=0.000 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=57.490 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21602.574 grad(E)=0.742 E(BOND)=685.881 E(ANGL)=250.347 | | E(DIHE)=2814.812 E(IMPR)=53.291 E(VDW )=1739.984 E(ELEC)=-27207.916 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=57.324 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21602.944 grad(E)=1.017 E(BOND)=685.939 E(ANGL)=250.577 | | E(DIHE)=2814.755 E(IMPR)=53.603 E(VDW )=1740.907 E(ELEC)=-27209.714 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=57.233 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21604.790 grad(E)=1.632 E(BOND)=686.919 E(ANGL)=251.036 | | E(DIHE)=2814.638 E(IMPR)=54.456 E(VDW )=1743.485 E(ELEC)=-27216.055 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=57.035 | | 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= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-21605.057 grad(E)=1.173 E(BOND)=686.533 E(ANGL)=250.824 | | E(DIHE)=2814.665 E(IMPR)=53.727 E(VDW )=1742.794 E(ELEC)=-27214.394 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=57.086 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21607.772 grad(E)=0.838 E(BOND)=687.566 E(ANGL)=250.801 | | E(DIHE)=2814.581 E(IMPR)=53.191 E(VDW )=1744.748 E(ELEC)=-27219.337 | | E(HARM)=0.000 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=57.004 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-21608.010 grad(E)=1.069 E(BOND)=688.213 E(ANGL)=250.938 | | E(DIHE)=2814.555 E(IMPR)=53.391 E(VDW )=1745.549 E(ELEC)=-27221.299 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=56.974 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21610.145 grad(E)=1.362 E(BOND)=688.528 E(ANGL)=249.742 | | E(DIHE)=2814.453 E(IMPR)=53.865 E(VDW )=1747.819 E(ELEC)=-27225.342 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=57.005 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-21610.187 grad(E)=1.190 E(BOND)=688.438 E(ANGL)=249.850 | | E(DIHE)=2814.464 E(IMPR)=53.608 E(VDW )=1747.537 E(ELEC)=-27224.852 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=57.001 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21612.575 grad(E)=0.838 E(BOND)=688.613 E(ANGL)=248.744 | | E(DIHE)=2814.356 E(IMPR)=53.262 E(VDW )=1749.538 E(ELEC)=-27228.079 | | E(HARM)=0.000 E(CDIH)=3.901 E(NCS )=0.000 E(NOE )=57.090 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21612.598 grad(E)=0.919 E(BOND)=688.693 E(ANGL)=248.666 | | E(DIHE)=2814.346 E(IMPR)=53.346 E(VDW )=1749.760 E(ELEC)=-27228.427 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=57.101 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21614.541 grad(E)=0.756 E(BOND)=689.279 E(ANGL)=248.496 | | E(DIHE)=2814.316 E(IMPR)=53.213 E(VDW )=1751.139 E(ELEC)=-27231.979 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=57.175 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-21614.832 grad(E)=1.060 E(BOND)=689.810 E(ANGL)=248.535 | | E(DIHE)=2814.308 E(IMPR)=53.567 E(VDW )=1751.938 E(ELEC)=-27233.980 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=57.218 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21616.810 grad(E)=1.100 E(BOND)=691.325 E(ANGL)=248.930 | | E(DIHE)=2814.339 E(IMPR)=53.483 E(VDW )=1754.361 E(ELEC)=-27240.177 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=57.328 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21616.836 grad(E)=0.980 E(BOND)=691.122 E(ANGL)=248.858 | | E(DIHE)=2814.335 E(IMPR)=53.350 E(VDW )=1754.106 E(ELEC)=-27239.540 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=57.316 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21619.039 grad(E)=0.684 E(BOND)=691.662 E(ANGL)=248.899 | | E(DIHE)=2814.197 E(IMPR)=53.028 E(VDW )=1756.152 E(ELEC)=-27243.978 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=57.385 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-21619.252 grad(E)=0.878 E(BOND)=692.079 E(ANGL)=249.039 | | E(DIHE)=2814.151 E(IMPR)=53.252 E(VDW )=1757.039 E(ELEC)=-27245.849 | | E(HARM)=0.000 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=57.415 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-21621.505 grad(E)=0.813 E(BOND)=690.968 E(ANGL)=248.523 | | E(DIHE)=2814.173 E(IMPR)=52.797 E(VDW )=1759.490 E(ELEC)=-27248.658 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=57.470 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-21621.562 grad(E)=0.950 E(BOND)=690.864 E(ANGL)=248.496 | | E(DIHE)=2814.181 E(IMPR)=52.882 E(VDW )=1759.959 E(ELEC)=-27249.180 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=57.481 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-21622.369 grad(E)=1.783 E(BOND)=689.386 E(ANGL)=248.102 | | E(DIHE)=2814.251 E(IMPR)=54.029 E(VDW )=1762.826 E(ELEC)=-27252.193 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=57.514 | | 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= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-21622.961 grad(E)=1.014 E(BOND)=689.838 E(ANGL)=248.169 | | E(DIHE)=2814.220 E(IMPR)=52.914 E(VDW )=1761.678 E(ELEC)=-27251.008 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=57.500 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21624.820 grad(E)=0.617 E(BOND)=689.144 E(ANGL)=248.022 | | E(DIHE)=2814.242 E(IMPR)=52.683 E(VDW )=1763.332 E(ELEC)=-27253.383 | | E(HARM)=0.000 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=57.494 | | E(COUP)=0.000 E(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 =-21625.044 grad(E)=0.772 E(BOND)=689.011 E(ANGL)=248.080 | | E(DIHE)=2814.259 E(IMPR)=52.878 E(VDW )=1764.160 E(ELEC)=-27254.540 | | E(HARM)=0.000 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=57.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21626.652 grad(E)=0.642 E(BOND)=689.165 E(ANGL)=248.341 | | E(DIHE)=2814.220 E(IMPR)=52.801 E(VDW )=1765.600 E(ELEC)=-27257.863 | | E(HARM)=0.000 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=57.439 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-21626.849 grad(E)=0.879 E(BOND)=689.412 E(ANGL)=248.591 | | E(DIHE)=2814.206 E(IMPR)=53.032 E(VDW )=1766.325 E(ELEC)=-27259.499 | | E(HARM)=0.000 E(CDIH)=3.670 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-21627.834 grad(E)=1.242 E(BOND)=690.161 E(ANGL)=249.293 | | E(DIHE)=2814.134 E(IMPR)=53.378 E(VDW )=1768.686 E(ELEC)=-27264.532 | | E(HARM)=0.000 E(CDIH)=3.744 E(NCS )=0.000 E(NOE )=57.301 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-21628.090 grad(E)=0.812 E(BOND)=689.826 E(ANGL)=249.009 | | E(DIHE)=2814.153 E(IMPR)=52.892 E(VDW )=1767.939 E(ELEC)=-27262.963 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=57.336 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21629.625 grad(E)=0.601 E(BOND)=689.517 E(ANGL)=248.724 | | E(DIHE)=2814.176 E(IMPR)=52.735 E(VDW )=1769.378 E(ELEC)=-27265.090 | | E(HARM)=0.000 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=57.257 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21629.983 grad(E)=0.861 E(BOND)=689.524 E(ANGL)=248.670 | | E(DIHE)=2814.201 E(IMPR)=52.984 E(VDW )=1770.512 E(ELEC)=-27266.726 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=57.199 | | E(COUP)=0.000 E(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 =-21631.446 grad(E)=1.157 E(BOND)=689.810 E(ANGL)=248.217 | | E(DIHE)=2814.168 E(IMPR)=53.512 E(VDW )=1773.152 E(ELEC)=-27270.953 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=57.061 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-21631.526 grad(E)=0.929 E(BOND)=689.691 E(ANGL)=248.258 | | E(DIHE)=2814.171 E(IMPR)=53.186 E(VDW )=1772.654 E(ELEC)=-27270.171 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=57.086 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21633.155 grad(E)=0.767 E(BOND)=690.633 E(ANGL)=248.090 | | E(DIHE)=2814.295 E(IMPR)=53.169 E(VDW )=1774.892 E(ELEC)=-27274.770 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=56.964 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21633.160 grad(E)=0.810 E(BOND)=690.709 E(ANGL)=248.095 | | E(DIHE)=2814.303 E(IMPR)=53.219 E(VDW )=1775.026 E(ELEC)=-27275.039 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=56.957 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21634.530 grad(E)=0.756 E(BOND)=691.751 E(ANGL)=248.401 | | E(DIHE)=2814.444 E(IMPR)=53.132 E(VDW )=1776.891 E(ELEC)=-27279.537 | | E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=56.842 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21634.544 grad(E)=0.836 E(BOND)=691.897 E(ANGL)=248.456 | | E(DIHE)=2814.461 E(IMPR)=53.204 E(VDW )=1777.102 E(ELEC)=-27280.038 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=56.830 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21635.489 grad(E)=1.044 E(BOND)=693.019 E(ANGL)=249.040 | | E(DIHE)=2814.494 E(IMPR)=53.436 E(VDW )=1779.239 E(ELEC)=-27284.949 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=56.708 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-21635.594 grad(E)=0.767 E(BOND)=692.687 E(ANGL)=248.863 | | E(DIHE)=2814.485 E(IMPR)=53.156 E(VDW )=1778.718 E(ELEC)=-27283.768 | | E(HARM)=0.000 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=56.737 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21636.829 grad(E)=0.528 E(BOND)=692.854 E(ANGL)=248.895 | | E(DIHE)=2814.445 E(IMPR)=52.872 E(VDW )=1780.068 E(ELEC)=-27286.181 | | E(HARM)=0.000 E(CDIH)=3.545 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21637.050 grad(E)=0.711 E(BOND)=693.132 E(ANGL)=249.014 | | E(DIHE)=2814.425 E(IMPR)=52.959 E(VDW )=1780.943 E(ELEC)=-27287.718 | | E(HARM)=0.000 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=56.635 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21638.406 grad(E)=0.822 E(BOND)=692.670 E(ANGL)=248.623 | | E(DIHE)=2814.288 E(IMPR)=53.007 E(VDW )=1782.848 E(ELEC)=-27290.061 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=56.580 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21638.416 grad(E)=0.894 E(BOND)=692.655 E(ANGL)=248.606 | | E(DIHE)=2814.276 E(IMPR)=53.073 E(VDW )=1783.023 E(ELEC)=-27290.272 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=56.575 | | E(COUP)=0.000 E(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 =-21639.690 grad(E)=0.778 E(BOND)=692.489 E(ANGL)=248.630 | | E(DIHE)=2814.085 E(IMPR)=53.033 E(VDW )=1785.237 E(ELEC)=-27293.389 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=56.533 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21639.696 grad(E)=0.727 E(BOND)=692.482 E(ANGL)=248.616 | | E(DIHE)=2814.096 E(IMPR)=52.983 E(VDW )=1785.096 E(ELEC)=-27293.193 | | E(HARM)=0.000 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=56.535 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21640.970 grad(E)=0.500 E(BOND)=692.307 E(ANGL)=248.924 | | E(DIHE)=2813.999 E(IMPR)=52.861 E(VDW )=1786.580 E(ELEC)=-27295.775 | | E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=56.527 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0002 ----------------------- | Etotal =-21641.372 grad(E)=0.689 E(BOND)=692.422 E(ANGL)=249.407 | | E(DIHE)=2813.916 E(IMPR)=53.032 E(VDW )=1788.029 E(ELEC)=-27298.244 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=56.521 | | 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= 103 ------ stepsize= 0.0004 ----------------------- | Etotal =-21642.371 grad(E)=1.159 E(BOND)=692.494 E(ANGL)=249.277 | | E(DIHE)=2813.836 E(IMPR)=53.740 E(VDW )=1790.617 E(ELEC)=-27302.517 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=56.601 | | 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= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-21642.496 grad(E)=0.852 E(BOND)=692.393 E(ANGL)=249.261 | | E(DIHE)=2813.854 E(IMPR)=53.333 E(VDW )=1789.962 E(ELEC)=-27301.449 | | E(HARM)=0.000 E(CDIH)=3.570 E(NCS )=0.000 E(NOE )=56.580 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21643.469 grad(E)=0.772 E(BOND)=692.263 E(ANGL)=248.822 | | E(DIHE)=2813.838 E(IMPR)=53.428 E(VDW )=1791.856 E(ELEC)=-27303.990 | | E(HARM)=0.000 E(CDIH)=3.642 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21643.487 grad(E)=0.673 E(BOND)=692.251 E(ANGL)=248.857 | | E(DIHE)=2813.839 E(IMPR)=53.332 E(VDW )=1791.628 E(ELEC)=-27303.689 | | E(HARM)=0.000 E(CDIH)=3.632 E(NCS )=0.000 E(NOE )=56.663 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21644.424 grad(E)=0.478 E(BOND)=691.660 E(ANGL)=248.462 | | E(DIHE)=2813.854 E(IMPR)=53.089 E(VDW )=1792.632 E(ELEC)=-27304.478 | | E(HARM)=0.000 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=56.722 | | E(COUP)=0.000 E(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 =-21644.758 grad(E)=0.678 E(BOND)=691.212 E(ANGL)=248.167 | | E(DIHE)=2813.875 E(IMPR)=53.160 E(VDW )=1793.701 E(ELEC)=-27305.302 | | E(HARM)=0.000 E(CDIH)=3.643 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21645.787 grad(E)=0.884 E(BOND)=691.219 E(ANGL)=247.998 | | E(DIHE)=2813.898 E(IMPR)=53.142 E(VDW )=1795.805 E(ELEC)=-27308.337 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=56.889 | | 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= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-21645.825 grad(E)=0.736 E(BOND)=691.170 E(ANGL)=247.996 | | E(DIHE)=2813.894 E(IMPR)=53.028 E(VDW )=1795.464 E(ELEC)=-27307.853 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=56.872 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21646.931 grad(E)=0.621 E(BOND)=692.056 E(ANGL)=248.058 | | E(DIHE)=2813.855 E(IMPR)=52.849 E(VDW )=1797.137 E(ELEC)=-27311.438 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=56.944 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21646.932 grad(E)=0.644 E(BOND)=692.097 E(ANGL)=248.066 | | E(DIHE)=2813.854 E(IMPR)=52.865 E(VDW )=1797.199 E(ELEC)=-27311.569 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=56.947 | | E(COUP)=0.000 E(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 =-21648.070 grad(E)=0.516 E(BOND)=693.000 E(ANGL)=248.135 | | E(DIHE)=2813.856 E(IMPR)=52.602 E(VDW )=1798.447 E(ELEC)=-27314.759 | | E(HARM)=0.000 E(CDIH)=3.656 E(NCS )=0.000 E(NOE )=56.991 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-21648.235 grad(E)=0.716 E(BOND)=693.646 E(ANGL)=248.276 | | E(DIHE)=2813.861 E(IMPR)=52.645 E(VDW )=1799.150 E(ELEC)=-27316.519 | | E(HARM)=0.000 E(CDIH)=3.688 E(NCS )=0.000 E(NOE )=57.017 | | E(COUP)=0.000 E(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 =-21648.713 grad(E)=1.287 E(BOND)=693.996 E(ANGL)=248.239 | | E(DIHE)=2813.938 E(IMPR)=53.151 E(VDW )=1801.188 E(ELEC)=-27319.884 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=57.034 | | 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= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-21649.034 grad(E)=0.737 E(BOND)=693.792 E(ANGL)=248.205 | | E(DIHE)=2813.906 E(IMPR)=52.581 E(VDW )=1800.390 E(ELEC)=-27318.583 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=57.027 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21650.100 grad(E)=0.481 E(BOND)=693.356 E(ANGL)=247.913 | | E(DIHE)=2813.936 E(IMPR)=52.430 E(VDW )=1801.670 E(ELEC)=-27319.971 | | E(HARM)=0.000 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=57.006 | | 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= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-21650.236 grad(E)=0.620 E(BOND)=693.264 E(ANGL)=247.855 | | E(DIHE)=2813.955 E(IMPR)=52.514 E(VDW )=1802.328 E(ELEC)=-27320.670 | | E(HARM)=0.000 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=56.997 | | E(COUP)=0.000 E(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 =-21651.077 grad(E)=0.751 E(BOND)=693.473 E(ANGL)=247.544 | | E(DIHE)=2813.996 E(IMPR)=52.552 E(VDW )=1803.728 E(ELEC)=-27322.905 | | E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=56.972 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21651.077 grad(E)=0.745 E(BOND)=693.470 E(ANGL)=247.546 | | E(DIHE)=2813.996 E(IMPR)=52.547 E(VDW )=1803.718 E(ELEC)=-27322.889 | | E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=56.973 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21652.002 grad(E)=0.567 E(BOND)=694.036 E(ANGL)=247.446 | | E(DIHE)=2814.060 E(IMPR)=52.342 E(VDW )=1805.142 E(ELEC)=-27325.631 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=56.965 | | E(COUP)=0.000 E(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 =-21652.011 grad(E)=0.624 E(BOND)=694.121 E(ANGL)=247.450 | | E(DIHE)=2814.067 E(IMPR)=52.370 E(VDW )=1805.300 E(ELEC)=-27325.931 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=56.964 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21652.937 grad(E)=0.449 E(BOND)=694.258 E(ANGL)=247.538 | | E(DIHE)=2814.036 E(IMPR)=52.399 E(VDW )=1806.443 E(ELEC)=-27328.204 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=56.979 | | 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= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-21653.138 grad(E)=0.627 E(BOND)=694.479 E(ANGL)=247.684 | | E(DIHE)=2814.016 E(IMPR)=52.669 E(VDW )=1807.292 E(ELEC)=-27329.861 | | E(HARM)=0.000 E(CDIH)=3.592 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= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21654.223 grad(E)=0.719 E(BOND)=693.764 E(ANGL)=247.538 | | E(DIHE)=2814.001 E(IMPR)=52.799 E(VDW )=1809.345 E(ELEC)=-27332.167 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=57.009 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21654.224 grad(E)=0.692 E(BOND)=693.779 E(ANGL)=247.535 | | E(DIHE)=2814.001 E(IMPR)=52.774 E(VDW )=1809.269 E(ELEC)=-27332.084 | | E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=57.009 | | 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= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-21654.757 grad(E)=0.979 E(BOND)=693.001 E(ANGL)=246.938 | | E(DIHE)=2814.124 E(IMPR)=53.091 E(VDW )=1811.159 E(ELEC)=-27333.567 | | E(HARM)=0.000 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=56.980 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21654.944 grad(E)=0.604 E(BOND)=693.201 E(ANGL)=247.100 | | E(DIHE)=2814.081 E(IMPR)=52.732 E(VDW )=1810.515 E(ELEC)=-27333.069 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=56.989 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21655.722 grad(E)=0.422 E(BOND)=692.984 E(ANGL)=246.762 | | E(DIHE)=2814.127 E(IMPR)=52.626 E(VDW )=1811.417 E(ELEC)=-27334.161 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=56.943 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-21655.904 grad(E)=0.582 E(BOND)=692.961 E(ANGL)=246.589 | | E(DIHE)=2814.166 E(IMPR)=52.705 E(VDW )=1812.123 E(ELEC)=-27334.999 | | E(HARM)=0.000 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=56.908 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-21656.446 grad(E)=0.996 E(BOND)=692.849 E(ANGL)=247.060 | | E(DIHE)=2814.193 E(IMPR)=52.942 E(VDW )=1813.792 E(ELEC)=-27337.675 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=56.831 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-21656.547 grad(E)=0.695 E(BOND)=692.841 E(ANGL)=246.899 | | E(DIHE)=2814.184 E(IMPR)=52.697 E(VDW )=1813.316 E(ELEC)=-27336.919 | | E(HARM)=0.000 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=56.852 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21657.384 grad(E)=0.453 E(BOND)=692.805 E(ANGL)=247.427 | | E(DIHE)=2814.211 E(IMPR)=52.382 E(VDW )=1814.559 E(ELEC)=-27339.049 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=56.802 | | 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-21657.468 grad(E)=0.575 E(BOND)=692.867 E(ANGL)=247.712 | | E(DIHE)=2814.225 E(IMPR)=52.374 E(VDW )=1815.104 E(ELEC)=-27339.970 | | E(HARM)=0.000 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=56.781 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21658.246 grad(E)=0.518 E(BOND)=693.214 E(ANGL)=247.593 | | E(DIHE)=2814.247 E(IMPR)=52.290 E(VDW )=1816.226 E(ELEC)=-27342.002 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=56.730 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21658.292 grad(E)=0.655 E(BOND)=693.370 E(ANGL)=247.585 | | E(DIHE)=2814.255 E(IMPR)=52.374 E(VDW )=1816.580 E(ELEC)=-27342.635 | | E(HARM)=0.000 E(CDIH)=3.464 E(NCS )=0.000 E(NOE )=56.715 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21659.100 grad(E)=0.574 E(BOND)=693.848 E(ANGL)=246.999 | | E(DIHE)=2814.253 E(IMPR)=52.421 E(VDW )=1817.985 E(ELEC)=-27344.790 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=56.634 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21659.100 grad(E)=0.562 E(BOND)=693.835 E(ANGL)=247.008 | | E(DIHE)=2814.253 E(IMPR)=52.411 E(VDW )=1817.957 E(ELEC)=-27344.747 | | E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=56.636 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21659.927 grad(E)=0.397 E(BOND)=693.865 E(ANGL)=246.775 | | E(DIHE)=2814.302 E(IMPR)=52.383 E(VDW )=1819.060 E(ELEC)=-27346.401 | | E(HARM)=0.000 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=56.565 | | 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= 0.0001 ----------------------- | Etotal =-21660.077 grad(E)=0.543 E(BOND)=694.004 E(ANGL)=246.706 | | E(DIHE)=2814.337 E(IMPR)=52.527 E(VDW )=1819.781 E(ELEC)=-27347.464 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=56.520 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0004 ----------------------- | Etotal =-21660.781 grad(E)=0.794 E(BOND)=694.531 E(ANGL)=247.085 | | E(DIHE)=2814.540 E(IMPR)=52.507 E(VDW )=1821.472 E(ELEC)=-27350.857 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=56.438 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-21660.820 grad(E)=0.638 E(BOND)=694.394 E(ANGL)=246.988 | | E(DIHE)=2814.501 E(IMPR)=52.414 E(VDW )=1821.154 E(ELEC)=-27350.227 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=56.453 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21661.348 grad(E)=0.769 E(BOND)=695.115 E(ANGL)=247.227 | | E(DIHE)=2814.632 E(IMPR)=52.413 E(VDW )=1822.424 E(ELEC)=-27353.123 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=56.398 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-21661.396 grad(E)=0.579 E(BOND)=694.924 E(ANGL)=247.155 | | E(DIHE)=2814.602 E(IMPR)=52.298 E(VDW )=1822.137 E(ELEC)=-27352.473 | | E(HARM)=0.000 E(CDIH)=3.551 E(NCS )=0.000 E(NOE )=56.410 | | E(COUP)=0.000 E(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 =-21662.065 grad(E)=0.380 E(BOND)=695.239 E(ANGL)=247.030 | | E(DIHE)=2814.622 E(IMPR)=52.142 E(VDW )=1822.860 E(ELEC)=-27353.948 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=56.373 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-21662.201 grad(E)=0.503 E(BOND)=695.558 E(ANGL)=247.002 | | E(DIHE)=2814.639 E(IMPR)=52.187 E(VDW )=1823.374 E(ELEC)=-27354.976 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=56.347 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-21662.919 grad(E)=0.506 E(BOND)=695.002 E(ANGL)=246.805 | | E(DIHE)=2814.639 E(IMPR)=52.007 E(VDW )=1824.341 E(ELEC)=-27355.604 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=56.276 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-21662.943 grad(E)=0.608 E(BOND)=694.917 E(ANGL)=246.786 | | E(DIHE)=2814.640 E(IMPR)=52.033 E(VDW )=1824.556 E(ELEC)=-27355.740 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=56.261 | | E(COUP)=0.000 E(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 =-21663.457 grad(E)=0.727 E(BOND)=694.517 E(ANGL)=246.791 | | E(DIHE)=2814.608 E(IMPR)=52.006 E(VDW )=1825.728 E(ELEC)=-27356.859 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=56.192 | | E(COUP)=0.000 E(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 =-21663.510 grad(E)=0.537 E(BOND)=694.581 E(ANGL)=246.768 | | E(DIHE)=2814.615 E(IMPR)=51.895 E(VDW )=1825.450 E(ELEC)=-27356.598 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=56.208 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21664.164 grad(E)=0.367 E(BOND)=694.592 E(ANGL)=246.779 | | E(DIHE)=2814.599 E(IMPR)=51.812 E(VDW )=1826.102 E(ELEC)=-27357.844 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=56.196 | | 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= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-21664.356 grad(E)=0.501 E(BOND)=694.730 E(ANGL)=246.877 | | E(DIHE)=2814.588 E(IMPR)=51.897 E(VDW )=1826.703 E(ELEC)=-27358.971 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=56.186 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-21664.953 grad(E)=0.692 E(BOND)=695.012 E(ANGL)=246.965 | | E(DIHE)=2814.583 E(IMPR)=51.957 E(VDW )=1827.800 E(ELEC)=-27361.165 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=56.233 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-21664.975 grad(E)=0.576 E(BOND)=694.940 E(ANGL)=246.935 | | E(DIHE)=2814.583 E(IMPR)=51.878 E(VDW )=1827.624 E(ELEC)=-27360.817 | | E(HARM)=0.000 E(CDIH)=3.656 E(NCS )=0.000 E(NOE )=56.226 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21665.536 grad(E)=0.564 E(BOND)=694.927 E(ANGL)=246.877 | | E(DIHE)=2814.504 E(IMPR)=51.867 E(VDW )=1828.539 E(ELEC)=-27362.176 | | E(HARM)=0.000 E(CDIH)=3.632 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21665.541 grad(E)=0.513 E(BOND)=694.917 E(ANGL)=246.875 | | E(DIHE)=2814.511 E(IMPR)=51.835 E(VDW )=1828.459 E(ELEC)=-27362.059 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=56.289 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21666.106 grad(E)=0.427 E(BOND)=694.563 E(ANGL)=246.531 | | E(DIHE)=2814.471 E(IMPR)=51.827 E(VDW )=1829.096 E(ELEC)=-27362.542 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=56.352 | | E(COUP)=0.000 E(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 =-21666.149 grad(E)=0.550 E(BOND)=694.475 E(ANGL)=246.431 | | E(DIHE)=2814.458 E(IMPR)=51.915 E(VDW )=1829.329 E(ELEC)=-27362.714 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=56.375 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21666.622 grad(E)=0.665 E(BOND)=694.410 E(ANGL)=245.995 | | E(DIHE)=2814.416 E(IMPR)=52.065 E(VDW )=1830.186 E(ELEC)=-27363.730 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=56.463 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21666.646 grad(E)=0.535 E(BOND)=694.401 E(ANGL)=246.062 | | E(DIHE)=2814.423 E(IMPR)=51.963 E(VDW )=1830.028 E(ELEC)=-27363.546 | | E(HARM)=0.000 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=56.447 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21667.251 grad(E)=0.385 E(BOND)=694.741 E(ANGL)=245.898 | | E(DIHE)=2814.361 E(IMPR)=51.943 E(VDW )=1830.685 E(ELEC)=-27364.977 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=56.506 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-21667.305 grad(E)=0.495 E(BOND)=694.927 E(ANGL)=245.865 | | E(DIHE)=2814.337 E(IMPR)=52.032 E(VDW )=1830.953 E(ELEC)=-27365.550 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=56.531 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-21667.834 grad(E)=0.583 E(BOND)=695.443 E(ANGL)=246.065 | | E(DIHE)=2814.295 E(IMPR)=52.091 E(VDW )=1831.784 E(ELEC)=-27367.667 | | E(HARM)=0.000 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=56.582 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21667.836 grad(E)=0.549 E(BOND)=695.406 E(ANGL)=246.048 | | E(DIHE)=2814.297 E(IMPR)=52.068 E(VDW )=1831.735 E(ELEC)=-27367.545 | | E(HARM)=0.000 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=56.579 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21668.383 grad(E)=0.436 E(BOND)=695.835 E(ANGL)=246.331 | | E(DIHE)=2814.263 E(IMPR)=51.948 E(VDW )=1832.494 E(ELEC)=-27369.416 | | E(HARM)=0.000 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=56.610 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21668.384 grad(E)=0.450 E(BOND)=695.852 E(ANGL)=246.342 | | E(DIHE)=2814.262 E(IMPR)=51.954 E(VDW )=1832.518 E(ELEC)=-27369.475 | | E(HARM)=0.000 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=56.611 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21668.936 grad(E)=0.319 E(BOND)=695.661 E(ANGL)=246.132 | | E(DIHE)=2814.259 E(IMPR)=51.848 E(VDW )=1832.915 E(ELEC)=-27369.932 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=56.615 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-21669.124 grad(E)=0.451 E(BOND)=695.601 E(ANGL)=246.012 | | E(DIHE)=2814.261 E(IMPR)=51.860 E(VDW )=1833.327 E(ELEC)=-27370.392 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=56.619 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-21669.577 grad(E)=0.837 E(BOND)=695.741 E(ANGL)=245.799 | | E(DIHE)=2814.182 E(IMPR)=52.314 E(VDW )=1834.002 E(ELEC)=-27371.781 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=56.574 | | E(COUP)=0.000 E(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 =-21669.658 grad(E)=0.589 E(BOND)=695.653 E(ANGL)=245.827 | | E(DIHE)=2814.202 E(IMPR)=52.069 E(VDW )=1833.810 E(ELEC)=-27371.394 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=56.586 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21670.100 grad(E)=0.537 E(BOND)=695.874 E(ANGL)=245.890 | | E(DIHE)=2814.133 E(IMPR)=52.219 E(VDW )=1834.285 E(ELEC)=-27372.628 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=56.539 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-21670.113 grad(E)=0.451 E(BOND)=695.826 E(ANGL)=245.870 | | E(DIHE)=2814.143 E(IMPR)=52.149 E(VDW )=1834.215 E(ELEC)=-27372.450 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=56.546 | | 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= 173 ------ stepsize= 0.0001 ----------------------- | Etotal =-21670.523 grad(E)=0.320 E(BOND)=695.788 E(ANGL)=246.008 | | E(DIHE)=2814.098 E(IMPR)=52.144 E(VDW )=1834.453 E(ELEC)=-27373.116 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=56.517 | | E(COUP)=0.000 E(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 =-21670.682 grad(E)=0.453 E(BOND)=695.827 E(ANGL)=246.220 | | E(DIHE)=2814.051 E(IMPR)=52.283 E(VDW )=1834.727 E(ELEC)=-27373.862 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=56.484 | | 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= 0.0003 ----------------------- | Etotal =-21671.185 grad(E)=0.556 E(BOND)=695.571 E(ANGL)=246.396 | | E(DIHE)=2813.950 E(IMPR)=52.392 E(VDW )=1835.136 E(ELEC)=-27374.648 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=56.418 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21671.192 grad(E)=0.497 E(BOND)=695.583 E(ANGL)=246.368 | | E(DIHE)=2813.960 E(IMPR)=52.348 E(VDW )=1835.093 E(ELEC)=-27374.568 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=56.425 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21671.594 grad(E)=0.550 E(BOND)=695.224 E(ANGL)=246.249 | | E(DIHE)=2813.995 E(IMPR)=52.377 E(VDW )=1835.335 E(ELEC)=-27374.722 | | E(HARM)=0.000 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=56.366 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21671.613 grad(E)=0.446 E(BOND)=695.269 E(ANGL)=246.260 | | E(DIHE)=2813.988 E(IMPR)=52.314 E(VDW )=1835.292 E(ELEC)=-27374.696 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=56.376 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21672.075 grad(E)=0.321 E(BOND)=695.119 E(ANGL)=246.197 | | E(DIHE)=2814.019 E(IMPR)=52.173 E(VDW )=1835.360 E(ELEC)=-27374.838 | | E(HARM)=0.000 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=56.342 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21672.144 grad(E)=0.435 E(BOND)=695.095 E(ANGL)=246.199 | | E(DIHE)=2814.038 E(IMPR)=52.177 E(VDW )=1835.402 E(ELEC)=-27374.915 | | E(HARM)=0.000 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=56.323 | | 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= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-21672.469 grad(E)=0.672 E(BOND)=695.285 E(ANGL)=246.387 | | E(DIHE)=2814.063 E(IMPR)=52.278 E(VDW )=1835.504 E(ELEC)=-27375.797 | | E(HARM)=0.000 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=56.289 | | 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= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-21672.517 grad(E)=0.483 E(BOND)=695.212 E(ANGL)=246.323 | | E(DIHE)=2814.055 E(IMPR)=52.162 E(VDW )=1835.475 E(ELEC)=-27375.567 | | E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=56.297 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21672.983 grad(E)=0.337 E(BOND)=695.549 E(ANGL)=246.554 | | E(DIHE)=2814.097 E(IMPR)=51.989 E(VDW )=1835.566 E(ELEC)=-27376.541 | | E(HARM)=0.000 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=56.273 | | E(COUP)=0.000 E(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 =-21673.014 grad(E)=0.420 E(BOND)=695.701 E(ANGL)=246.654 | | E(DIHE)=2814.112 E(IMPR)=51.989 E(VDW )=1835.598 E(ELEC)=-27376.867 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=56.266 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 806206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21673.384 grad(E)=0.519 E(BOND)=696.020 E(ANGL)=246.607 | | E(DIHE)=2814.200 E(IMPR)=51.933 E(VDW )=1835.623 E(ELEC)=-27377.517 | | E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=56.226 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21673.384 grad(E)=0.510 E(BOND)=696.013 E(ANGL)=246.607 | | E(DIHE)=2814.198 E(IMPR)=51.929 E(VDW )=1835.623 E(ELEC)=-27377.505 | | E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=56.227 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21673.811 grad(E)=0.346 E(BOND)=696.183 E(ANGL)=246.384 | | E(DIHE)=2814.297 E(IMPR)=51.778 E(VDW )=1835.582 E(ELEC)=-27377.728 | | E(HARM)=0.000 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=56.178 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-21673.822 grad(E)=0.399 E(BOND)=696.232 E(ANGL)=246.354 | | E(DIHE)=2814.316 E(IMPR)=51.785 E(VDW )=1835.575 E(ELEC)=-27377.768 | | E(HARM)=0.000 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=56.169 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21674.203 grad(E)=0.308 E(BOND)=696.159 E(ANGL)=246.227 | | E(DIHE)=2814.340 E(IMPR)=51.701 E(VDW )=1835.513 E(ELEC)=-27377.802 | | E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=56.134 | | E(COUP)=0.000 E(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 =-21674.285 grad(E)=0.445 E(BOND)=696.159 E(ANGL)=246.168 | | E(DIHE)=2814.358 E(IMPR)=51.740 E(VDW )=1835.472 E(ELEC)=-27377.823 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=56.109 | | E(COUP)=0.000 E(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 =-21674.592 grad(E)=0.596 E(BOND)=696.376 E(ANGL)=246.298 | | E(DIHE)=2814.333 E(IMPR)=51.846 E(VDW )=1835.390 E(ELEC)=-27378.464 | | E(HARM)=0.000 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=56.076 | | 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= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-21674.631 grad(E)=0.432 E(BOND)=696.299 E(ANGL)=246.249 | | E(DIHE)=2814.339 E(IMPR)=51.746 E(VDW )=1835.409 E(ELEC)=-27378.304 | | E(HARM)=0.000 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=56.084 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21675.014 grad(E)=0.325 E(BOND)=696.454 E(ANGL)=246.377 | | E(DIHE)=2814.310 E(IMPR)=51.768 E(VDW )=1835.347 E(ELEC)=-27378.887 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=56.084 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21675.025 grad(E)=0.381 E(BOND)=696.500 E(ANGL)=246.413 | | E(DIHE)=2814.305 E(IMPR)=51.810 E(VDW )=1835.335 E(ELEC)=-27379.003 | | E(HARM)=0.000 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=56.084 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21675.432 grad(E)=0.264 E(BOND)=696.557 E(ANGL)=246.292 | | E(DIHE)=2814.282 E(IMPR)=51.933 E(VDW )=1835.241 E(ELEC)=-27379.336 | | E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=56.100 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21675.482 grad(E)=0.347 E(BOND)=696.635 E(ANGL)=246.265 | | E(DIHE)=2814.272 E(IMPR)=52.052 E(VDW )=1835.198 E(ELEC)=-27379.499 | | E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=56.109 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-21675.837 grad(E)=0.477 E(BOND)=696.025 E(ANGL)=245.939 | | E(DIHE)=2814.297 E(IMPR)=52.130 E(VDW )=1835.092 E(ELEC)=-27378.962 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=56.151 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21675.839 grad(E)=0.447 E(BOND)=696.057 E(ANGL)=245.955 | | E(DIHE)=2814.296 E(IMPR)=52.113 E(VDW )=1835.098 E(ELEC)=-27378.996 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=56.148 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21676.082 grad(E)=0.528 E(BOND)=695.556 E(ANGL)=245.846 | | E(DIHE)=2814.347 E(IMPR)=52.075 E(VDW )=1835.009 E(ELEC)=-27378.607 | | E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=56.203 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21676.110 grad(E)=0.386 E(BOND)=695.662 E(ANGL)=245.862 | | E(DIHE)=2814.335 E(IMPR)=52.026 E(VDW )=1835.029 E(ELEC)=-27378.702 | | E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=56.190 | | 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 | ------------------------------------------------------------------------------- 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. = 0.028, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.3)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.3)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 71 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.379 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.209 E(NOE)= 2.182 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.370 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.230 E(NOE)= 2.645 ========== spectrum 1 restraint 199 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.766 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.216 E(NOE)= 2.324 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.370 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.200 E(NOE)= 2.005 ========== spectrum 1 restraint 275 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.928 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.218 E(NOE)= 2.381 ========== spectrum 1 restraint 803 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.343 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.263 E(NOE)= 3.449 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 6 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.2)= 6 of 1455 NOEs X-PLOR> evaluate ($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 6 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.939 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.139 E(NOE)= 0.960 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.960 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.160 E(NOE)= 1.281 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.989 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.129 E(NOE)= 0.830 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.970 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.110 E(NOE)= 0.603 ========== spectrum 1 restraint 39 ========== set-i-atoms 108 VAL HA set-j-atoms 108 VAL HB R= 2.981 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.151 E(NOE)= 1.135 ========== spectrum 1 restraint 44 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.928 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.158 E(NOE)= 1.250 ========== spectrum 1 restraint 58 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.779 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.129 E(NOE)= 0.836 ========== spectrum 1 restraint 61 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.865 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.105 E(NOE)= 0.552 ========== spectrum 1 restraint 71 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.379 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.209 E(NOE)= 2.182 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.432 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.192 E(NOE)= 1.845 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.370 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.230 E(NOE)= 2.645 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.350 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.140 E(NOE)= 0.980 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.561 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.111 E(NOE)= 0.621 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.561 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.111 E(NOE)= 0.613 ========== spectrum 1 restraint 125 ========== set-i-atoms 63 LEU HA set-j-atoms 66 LYS HN R= 3.415 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.115 E(NOE)= 0.657 ========== spectrum 1 restraint 127 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.481 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.181 E(NOE)= 1.640 ========== spectrum 1 restraint 133 ========== set-i-atoms 69 ASN HN set-j-atoms 69 ASN HB2 R= 3.555 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.105 E(NOE)= 0.549 ========== spectrum 1 restraint 135 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.504 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.114 E(NOE)= 0.655 ========== spectrum 1 restraint 152 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.457 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.157 E(NOE)= 1.226 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.472 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.172 E(NOE)= 1.486 ========== spectrum 1 restraint 191 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.561 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.111 E(NOE)= 0.612 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.542 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.122 E(NOE)= 0.743 ========== spectrum 1 restraint 199 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.766 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.216 E(NOE)= 2.324 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.370 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.200 E(NOE)= 2.005 ========== spectrum 1 restraint 213 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.806 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.106 E(NOE)= 0.559 ========== spectrum 1 restraint 216 ========== set-i-atoms 77 THR HA set-j-atoms 80 LEU HN R= 3.394 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.124 E(NOE)= 0.775 ========== spectrum 1 restraint 257 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD2 R= 4.682 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.112 E(NOE)= 0.622 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.921 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.151 E(NOE)= 1.142 ========== spectrum 1 restraint 275 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.928 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.218 E(NOE)= 2.381 ========== spectrum 1 restraint 334 ========== set-i-atoms 45 PHE HN set-j-atoms 94 THR HB R= 4.956 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.166 E(NOE)= 1.377 ========== spectrum 1 restraint 377 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.650 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.110 E(NOE)= 0.603 ========== spectrum 1 restraint 543 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.577 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.107 E(NOE)= 0.569 ========== spectrum 1 restraint 667 ========== set-i-atoms 123 LEU HA set-j-atoms 124 ALA HN R= 2.963 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.103 E(NOE)= 0.529 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.473 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.113 E(NOE)= 0.637 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.822 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.122 E(NOE)= 0.740 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.547 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.127 E(NOE)= 0.810 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.632 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.152 E(NOE)= 1.155 ========== spectrum 1 restraint 767 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.551 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.131 E(NOE)= 0.858 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.593 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.143 E(NOE)= 1.029 ========== spectrum 1 restraint 794 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.870 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.110 E(NOE)= 0.609 ========== spectrum 1 restraint 803 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.343 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.263 E(NOE)= 3.449 ========== spectrum 1 restraint 1381 ========== set-i-atoms 105 ASP HN set-j-atoms 106 LYS HG1 106 LYS HG2 R= 5.728 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.158 E(NOE)= 1.256 NOEPRI: RMS diff. = 0.028, #(violat.> 0.1)= 42 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.1)= 42 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 42.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.277915E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.556 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.556305 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 CA | 17 C ) 1.472 1.525 -0.053 0.704 250.000 ( 18 N | 18 CA ) 1.395 1.458 -0.063 0.977 250.000 ( 17 C | 18 N ) 1.265 1.329 -0.064 1.016 250.000 ( 39 C | 40 N ) 1.273 1.329 -0.056 0.794 250.000 ( 74 C | 75 N ) 1.278 1.329 -0.051 0.647 250.000 ( 93 C | 94 N ) 1.278 1.329 -0.051 0.653 250.000 ( 95 N | 95 CA ) 1.403 1.458 -0.055 0.755 250.000 ( 95 C | 96 N ) 1.277 1.329 -0.052 0.687 250.000 ( 97 N | 97 CA ) 1.396 1.458 -0.062 0.957 250.000 ( 97 C | 98 N ) 1.276 1.329 -0.053 0.702 250.000 ( 111 N | 111 CA ) 1.406 1.458 -0.052 0.678 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 11 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189654E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 11.0000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 8 N | 8 CA | 8 HA ) 103.011 108.051 -5.040 0.387 50.000 ( 8 HA | 8 CA | 8 C ) 103.925 108.991 -5.066 0.391 50.000 ( 17 N | 17 CA | 17 HA ) 102.222 108.051 -5.829 0.517 50.000 ( 17 HA | 17 CA | 17 C ) 103.909 108.991 -5.082 0.393 50.000 ( 18 CA | 18 CB | 18 HB ) 102.639 108.278 -5.638 0.484 50.000 ( 25 HN | 25 N | 25 CA ) 112.580 119.237 -6.657 0.675 50.000 ( 30 CA | 30 CB | 30 HB2 ) 104.197 109.283 -5.086 0.394 50.000 ( 31 HN | 31 N | 31 CA ) 113.756 119.237 -5.481 0.458 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.041 109.283 -6.242 0.593 50.000 ( 37 CB | 37 OG | 37 HG ) 103.481 109.497 -6.016 0.551 50.000 ( 38 CA | 38 CB | 38 HB2 ) 104.122 109.283 -5.162 0.406 50.000 ( 39 HB | 39 CB | 39 OG1 ) 113.968 108.693 5.275 0.424 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 101.869 109.500 -7.631 0.887 50.000 ( 74 N | 74 CA | 74 HA ) 113.233 108.051 5.182 0.409 50.000 ( 74 N | 74 CA | 74 C ) 104.933 111.140 -6.206 2.933 250.000 ( 97 HN | 97 N | 97 CA ) 114.196 119.237 -5.041 0.387 50.000 ( 98 HA | 98 CA | 98 C ) 115.564 108.991 6.572 0.658 50.000 ( 100 N | 100 CA | 100 HA ) 100.754 108.051 -7.296 0.811 50.000 ( 100 HA | 100 CA | 100 C ) 114.097 108.991 5.105 0.397 50.000 ( 102 CA | 102 CB | 102 CG ) 119.919 114.059 5.860 2.615 250.000 ( 102 CB | 102 CG | 102 CD ) 116.930 111.312 5.617 2.403 250.000 ( 121 CA | 121 CB | 121 HB1 ) 102.178 109.283 -7.105 0.769 50.000 ( 123 HN | 123 N | 123 CA ) 111.008 119.237 -8.228 1.031 50.000 ( 122 C | 123 N | 123 HN ) 126.190 119.249 6.941 0.734 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 24 RMS deviation= 1.065 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06475 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 24.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 12 CA | 12 C | 13 N | 13 CA ) -173.039 180.000 -6.961 1.476 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -171.424 180.000 -8.576 2.241 100.000 0 ( 71 CA | 71 C | 72 N | 72 CA ) 174.800 180.000 5.200 0.824 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -173.653 180.000 -6.347 1.227 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) 174.239 180.000 5.761 1.011 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -171.690 180.000 -8.310 2.104 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -172.088 180.000 -7.912 1.907 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -172.856 180.000 -7.144 1.555 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) 174.900 180.000 5.100 0.792 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 9 RMS deviation= 1.101 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.10110 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 9.00000 (real) X-PLOR> X-PLOR> if ($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 5863 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5863 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 200887 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4401.134 grad(E)=2.579 E(BOND)=68.507 E(ANGL)=195.352 | | E(DIHE)=562.867 E(IMPR)=52.026 E(VDW )=-550.809 E(ELEC)=-4788.754 | | E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=56.190 | | 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 | ------------------------------------------------------------------------------- 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 5863 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/refined_input/refined_17.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= 5863 current= 0 HEAP: maximum use= 2731622 current use= 822672 X-PLOR: total CPU time= 2208.0100 s X-PLOR: entry time at 01:14:41 11-Sep-04 X-PLOR: exit time at 01:51:29 11-Sep-04