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: 27-Dec-04 00:04:58 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_7.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_7.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_7.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_7.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/at1g16640/9valid/7e/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:26-Dec-04 23:41:46 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(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/at1g16640/9valid/7e/analyzed_input/analyzed_7.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 2376.76 COOR>REMARK E-NOE_restraints: 24.3908 COOR>REMARK E-CDIH_restraints: 3.9679 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.981835E-02 COOR>REMARK RMS-CDIH_restraints: 0.679639 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 1 2 11 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:26-Dec-04 23:56:59 created by user: COOR>ATOM 1 HA MET 1 1.415 -0.311 -2.042 1.00 0.00 COOR>ATOM 2 CB MET 1 2.581 1.414 -1.536 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:30:58 $ X-PLOR>!$RCSfile: waterrefine7.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 30.289000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -8.775000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 13.375000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -23.496000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 42.412000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -4.341000 X-PLOR>evaluate ($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= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1701(MAXA= 36000) NBOND= 1717(MAXB= 36000) NTHETA= 3072(MAXT= 36000) NGRP= 112(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2349(MAXA= 36000) NBOND= 2149(MAXB= 36000) NTHETA= 3288(MAXT= 36000) NGRP= 328(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1758(MAXA= 36000) NBOND= 1755(MAXB= 36000) NTHETA= 3091(MAXT= 36000) NGRP= 131(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2406(MAXA= 36000) NBOND= 2187(MAXB= 36000) NTHETA= 3307(MAXT= 36000) NGRP= 347(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1758(MAXA= 36000) NBOND= 1755(MAXB= 36000) NTHETA= 3091(MAXT= 36000) NGRP= 131(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2406(MAXA= 36000) NBOND= 2187(MAXB= 36000) NTHETA= 3307(MAXT= 36000) NGRP= 347(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1839(MAXA= 36000) NBOND= 1809(MAXB= 36000) NTHETA= 3118(MAXT= 36000) NGRP= 158(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2487(MAXA= 36000) NBOND= 2241(MAXB= 36000) NTHETA= 3334(MAXT= 36000) NGRP= 374(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2019(MAXA= 36000) NBOND= 1929(MAXB= 36000) NTHETA= 3178(MAXT= 36000) NGRP= 218(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2667(MAXA= 36000) NBOND= 2361(MAXB= 36000) NTHETA= 3394(MAXT= 36000) NGRP= 434(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2193(MAXA= 36000) NBOND= 2045(MAXB= 36000) NTHETA= 3236(MAXT= 36000) NGRP= 276(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2841(MAXA= 36000) NBOND= 2477(MAXB= 36000) NTHETA= 3452(MAXT= 36000) NGRP= 492(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2259(MAXA= 36000) NBOND= 2089(MAXB= 36000) NTHETA= 3258(MAXT= 36000) NGRP= 298(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2907(MAXA= 36000) NBOND= 2521(MAXB= 36000) NTHETA= 3474(MAXT= 36000) NGRP= 514(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2298(MAXA= 36000) NBOND= 2115(MAXB= 36000) NTHETA= 3271(MAXT= 36000) NGRP= 311(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2946(MAXA= 36000) NBOND= 2547(MAXB= 36000) NTHETA= 3487(MAXT= 36000) NGRP= 527(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2394(MAXA= 36000) NBOND= 2179(MAXB= 36000) NTHETA= 3303(MAXT= 36000) NGRP= 343(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3042(MAXA= 36000) NBOND= 2611(MAXB= 36000) NTHETA= 3519(MAXT= 36000) NGRP= 559(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2544(MAXA= 36000) NBOND= 2279(MAXB= 36000) NTHETA= 3353(MAXT= 36000) NGRP= 393(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3192(MAXA= 36000) NBOND= 2711(MAXB= 36000) NTHETA= 3569(MAXT= 36000) NGRP= 609(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2562(MAXA= 36000) NBOND= 2291(MAXB= 36000) NTHETA= 3359(MAXT= 36000) NGRP= 399(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3210(MAXA= 36000) NBOND= 2723(MAXB= 36000) NTHETA= 3575(MAXT= 36000) NGRP= 615(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2562(MAXA= 36000) NBOND= 2291(MAXB= 36000) NTHETA= 3359(MAXT= 36000) NGRP= 399(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3210(MAXA= 36000) NBOND= 2723(MAXB= 36000) NTHETA= 3575(MAXT= 36000) NGRP= 615(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2562(MAXA= 36000) NBOND= 2291(MAXB= 36000) NTHETA= 3359(MAXT= 36000) NGRP= 399(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3210(MAXA= 36000) NBOND= 2723(MAXB= 36000) NTHETA= 3575(MAXT= 36000) NGRP= 615(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2562(MAXA= 36000) NBOND= 2291(MAXB= 36000) NTHETA= 3359(MAXT= 36000) NGRP= 399(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3210(MAXA= 36000) NBOND= 2723(MAXB= 36000) NTHETA= 3575(MAXT= 36000) NGRP= 615(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2562(MAXA= 36000) NBOND= 2291(MAXB= 36000) NTHETA= 3359(MAXT= 36000) NGRP= 399(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3210(MAXA= 36000) NBOND= 2723(MAXB= 36000) NTHETA= 3575(MAXT= 36000) NGRP= 615(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2565(MAXA= 36000) NBOND= 2293(MAXB= 36000) NTHETA= 3360(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3213(MAXA= 36000) NBOND= 2725(MAXB= 36000) NTHETA= 3576(MAXT= 36000) NGRP= 616(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2685(MAXA= 36000) NBOND= 2373(MAXB= 36000) NTHETA= 3400(MAXT= 36000) NGRP= 440(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3333(MAXA= 36000) NBOND= 2805(MAXB= 36000) NTHETA= 3616(MAXT= 36000) NGRP= 656(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2886(MAXA= 36000) NBOND= 2507(MAXB= 36000) NTHETA= 3467(MAXT= 36000) NGRP= 507(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3534(MAXA= 36000) NBOND= 2939(MAXB= 36000) NTHETA= 3683(MAXT= 36000) NGRP= 723(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2937(MAXA= 36000) NBOND= 2541(MAXB= 36000) NTHETA= 3484(MAXT= 36000) NGRP= 524(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3585(MAXA= 36000) NBOND= 2973(MAXB= 36000) NTHETA= 3700(MAXT= 36000) NGRP= 740(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3114(MAXA= 36000) NBOND= 2659(MAXB= 36000) NTHETA= 3543(MAXT= 36000) NGRP= 583(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3762(MAXA= 36000) NBOND= 3091(MAXB= 36000) NTHETA= 3759(MAXT= 36000) NGRP= 799(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3246(MAXA= 36000) NBOND= 2747(MAXB= 36000) NTHETA= 3587(MAXT= 36000) NGRP= 627(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3894(MAXA= 36000) NBOND= 3179(MAXB= 36000) NTHETA= 3803(MAXT= 36000) NGRP= 843(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3279(MAXA= 36000) NBOND= 2769(MAXB= 36000) NTHETA= 3598(MAXT= 36000) NGRP= 638(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3927(MAXA= 36000) NBOND= 3201(MAXB= 36000) NTHETA= 3814(MAXT= 36000) NGRP= 854(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3420(MAXA= 36000) NBOND= 2863(MAXB= 36000) NTHETA= 3645(MAXT= 36000) NGRP= 685(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4068(MAXA= 36000) NBOND= 3295(MAXB= 36000) NTHETA= 3861(MAXT= 36000) NGRP= 901(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3486(MAXA= 36000) NBOND= 2907(MAXB= 36000) NTHETA= 3667(MAXT= 36000) NGRP= 707(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4134(MAXA= 36000) NBOND= 3339(MAXB= 36000) NTHETA= 3883(MAXT= 36000) NGRP= 923(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3666(MAXA= 36000) NBOND= 3027(MAXB= 36000) NTHETA= 3727(MAXT= 36000) NGRP= 767(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4314(MAXA= 36000) NBOND= 3459(MAXB= 36000) NTHETA= 3943(MAXT= 36000) NGRP= 983(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3876(MAXA= 36000) NBOND= 3167(MAXB= 36000) NTHETA= 3797(MAXT= 36000) NGRP= 837(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4524(MAXA= 36000) NBOND= 3599(MAXB= 36000) NTHETA= 4013(MAXT= 36000) NGRP= 1053(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3930(MAXA= 36000) NBOND= 3203(MAXB= 36000) NTHETA= 3815(MAXT= 36000) NGRP= 855(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4578(MAXA= 36000) NBOND= 3635(MAXB= 36000) NTHETA= 4031(MAXT= 36000) NGRP= 1071(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3930(MAXA= 36000) NBOND= 3203(MAXB= 36000) NTHETA= 3815(MAXT= 36000) NGRP= 855(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4578(MAXA= 36000) NBOND= 3635(MAXB= 36000) NTHETA= 4031(MAXT= 36000) NGRP= 1071(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3930(MAXA= 36000) NBOND= 3203(MAXB= 36000) NTHETA= 3815(MAXT= 36000) NGRP= 855(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4578(MAXA= 36000) NBOND= 3635(MAXB= 36000) NTHETA= 4031(MAXT= 36000) NGRP= 1071(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3930(MAXA= 36000) NBOND= 3203(MAXB= 36000) NTHETA= 3815(MAXT= 36000) NGRP= 855(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4578(MAXA= 36000) NBOND= 3635(MAXB= 36000) NTHETA= 4031(MAXT= 36000) NGRP= 1071(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3930(MAXA= 36000) NBOND= 3203(MAXB= 36000) NTHETA= 3815(MAXT= 36000) NGRP= 855(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4578(MAXA= 36000) NBOND= 3635(MAXB= 36000) NTHETA= 4031(MAXT= 36000) NGRP= 1071(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3930(MAXA= 36000) NBOND= 3203(MAXB= 36000) NTHETA= 3815(MAXT= 36000) NGRP= 855(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4578(MAXA= 36000) NBOND= 3635(MAXB= 36000) NTHETA= 4031(MAXT= 36000) NGRP= 1071(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4008(MAXA= 36000) NBOND= 3255(MAXB= 36000) NTHETA= 3841(MAXT= 36000) NGRP= 881(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4656(MAXA= 36000) NBOND= 3687(MAXB= 36000) NTHETA= 4057(MAXT= 36000) NGRP= 1097(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4260(MAXA= 36000) NBOND= 3423(MAXB= 36000) NTHETA= 3925(MAXT= 36000) NGRP= 965(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4908(MAXA= 36000) NBOND= 3855(MAXB= 36000) NTHETA= 4141(MAXT= 36000) NGRP= 1181(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4269(MAXA= 36000) NBOND= 3429(MAXB= 36000) NTHETA= 3928(MAXT= 36000) NGRP= 968(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4275(MAXA= 36000) NBOND= 3433(MAXB= 36000) NTHETA= 3930(MAXT= 36000) NGRP= 970(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4923(MAXA= 36000) NBOND= 3865(MAXB= 36000) NTHETA= 4146(MAXT= 36000) NGRP= 1186(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4443(MAXA= 36000) NBOND= 3545(MAXB= 36000) NTHETA= 3986(MAXT= 36000) NGRP= 1026(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5091(MAXA= 36000) NBOND= 3977(MAXB= 36000) NTHETA= 4202(MAXT= 36000) NGRP= 1242(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4656(MAXA= 36000) NBOND= 3687(MAXB= 36000) NTHETA= 4057(MAXT= 36000) NGRP= 1097(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5304(MAXA= 36000) NBOND= 4119(MAXB= 36000) NTHETA= 4273(MAXT= 36000) NGRP= 1313(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4770(MAXA= 36000) NBOND= 3763(MAXB= 36000) NTHETA= 4095(MAXT= 36000) NGRP= 1135(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5418(MAXA= 36000) NBOND= 4195(MAXB= 36000) NTHETA= 4311(MAXT= 36000) NGRP= 1351(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4854(MAXA= 36000) NBOND= 3819(MAXB= 36000) NTHETA= 4123(MAXT= 36000) NGRP= 1163(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5502(MAXA= 36000) NBOND= 4251(MAXB= 36000) NTHETA= 4339(MAXT= 36000) NGRP= 1379(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) VECTOR: minimum of selected elements = 1678.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1677 atoms have been selected out of 4875 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/at1g16640/9valid/7e/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HB# ) (resid 17 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 20 and name HN ) (resid 20 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 20 and name HN ) (resid 20 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 23 and name HN ) (resid 23 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 23 and name HN ) (resid 23 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HB1 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 86 and name HB1 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 65 and name HA ) (resid 68 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 33 and name HB1 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 93 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 93 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 11 and name HA ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 11 and name HB2 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 11 and name HB1 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 17 and name HA ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 20 and name HA ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 20 and name HB2 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 20 and name HB1 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 80 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HG1 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 11 and name HB2 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 11 and name HB1 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 11 and name HN ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HG1 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 11 and name HE# ) (resid 22 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 23 and name HA ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 5.840 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 29 and name HB# ) (resid 32 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD2 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HD2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 54 and name HA ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HG# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 59 and name HG# ) (resid 60 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 60 and name HN ) (resid 60 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 20 and name HA ) (resid 68 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 20 and name HA ) (resid 68 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HE# ) (resid 76 and name HG ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 77 and name HG# ) (resid 80 and name HG# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 77 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 80 and name HG# ) (resid 81 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 84 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 9 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 84 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HG ) (resid 93 and name HA ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 84 and name HE# ) (resid 94 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG11 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 96 and name HN ) (resid 96 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 8.100 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 14 and name HG2# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HE# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HD1# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.280 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HD# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD1# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 38 and name HG2# ) (resid 38 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HD# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG2# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 36 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HE# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 65 and name HG1# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 65 and name HG2# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG2# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG1# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD2# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD1# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 85 and name HG2# ) (resid 85 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HD# ) 0.000 0.000 7.180 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 45 and name HD# ) (resid 95 and name HD1# ) 0.000 0.000 8.670 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 82 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 82 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 70 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.220 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 4 and name HN ) (resid 5 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 3 and name HA ) (resid 5 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HN ) (resid 8 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HN ) (resid 85 and name HA ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 13 and name HN ) (resid 81 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 16 and name HN ) (resid 19 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HA ) (resid 16 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HN ) (resid 18 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HB# ) (resid 18 and name HN ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 18 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HA ) (resid 19 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HA ) (resid 19 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HB# ) (resid 19 and name HN ) 0.000 0.000 5.690 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 20 and name HN ) (resid 21 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 20 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 20 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 27 and name HN ) (resid 29 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 25 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 25 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HA ) (resid 29 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 33 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HN ) (resid 54 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB2 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB1 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 44 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 46 and name HN ) (resid 48 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HB2 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HN ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HB ) (resid 53 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 64 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 57 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 58 and name HA2 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 58 and name HA1 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HA ) (resid 64 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 65 and name HN ) (resid 65 and name HB ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HN ) (resid 69 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HA ) (resid 67 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HN ) (resid 72 and name HB# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HN ) (resid 71 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 74 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HA ) (resid 70 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 72 and name HB# ) (resid 74 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 81 and name HN ) (resid 97 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 79 and name HN ) (resid 80 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 81 and name HN ) (resid 96 and name HA ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 80 and name HB# ) (resid 81 and name HN ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 11 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HA ) (resid 86 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 86 and name HB2 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 89 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 89 and name HN ) (resid 89 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 89 and name HN ) (resid 89 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 89 and name HN ) (resid 90 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 89 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 89 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 83 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 94 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 96 and name HB ) (resid 97 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 33 and name HB2 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HN ) (resid 57 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 6 and name HN ) (resid 6 and name HG# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 6 and name HG# ) (resid 8 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HN ) (resid 10 and name HG2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HE# ) (resid 11 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HG2 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 11 and name HN ) (resid 11 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HN ) (resid 78 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.970 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 17 and name HN ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HE# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 16 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HG2 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 20 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 22 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 23 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HG ) (resid 27 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 28 and name HD# ) (resid 29 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 31 and name HN ) (resid 31 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 31 and name HD# ) (resid 32 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HN ) (resid 52 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 44 and name HN ) (resid 93 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 44 and name HN ) (resid 49 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 48 and name HD1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HE1 ) (resid 70 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 53 and name HD# ) (resid 54 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 36 and name HE# ) (resid 56 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 60 and name HD# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 60 and name HN ) (resid 60 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 21 and name HN ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HB ) (resid 63 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 18 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HA ) (resid 69 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HA ) (resid 69 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HD# ) (resid 74 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HD# ) (resid 71 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 15 and name HB# ) (resid 78 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 77 and name HG# ) (resid 80 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HB# ) (resid 84 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HG# ) (resid 86 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 90 and name HB2 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 90 and name HB1 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 90 and name HG# ) (resid 91 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 85 and name HB ) (resid 93 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 93 and name HE# ) (resid 94 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 2 and name HB# ) (resid 4 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 4 and name HG2# ) (resid 5 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 13 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 13 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HD1# ) (resid 16 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 22 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 22 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 34 and name HB# ) (resid 36 and name HN ) 0.000 0.000 6.030 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 39 and name HG2# ) (resid 54 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HE# ) (resid 55 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD2# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 63 and name HD1# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 63 and name HD2# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 74 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 81 and name HN ) (resid 96 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 82 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 82 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 96 and name HG2# ) (resid 97 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HA ) (resid 50 and name HD1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HD# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HE# ) 0.000 0.000 6.780 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB2 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB1 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HN ) (resid 50 and name HE3 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HN ) (resid 50 and name HD1 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HB1 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HB2 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 20 and name HA ) (resid 67 and name HD1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HH2 ) (resid 70 and name HD# ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 67 and name HA ) (resid 67 and name HE3 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HD1 ) (resid 68 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HG ) (resid 93 and name HD# ) 0.000 0.000 6.650 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 85 and name HB ) (resid 93 and name HD# ) 0.000 0.000 6.930 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HG ) (resid 93 and name HE# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 44 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 93 and name HD# ) (resid 94 and name HN ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 80 and name HA ) (resid 97 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 97 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.900 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 83 and name HN ) (resid 97 and name HE# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 83 and name HA ) (resid 97 and name HE# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 83 and name HB2 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 83 and name HB1 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 84 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HA ) (resid 92 and name HD# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 92 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG12 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 81 and name HA ) (resid 97 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 31 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 28 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 28 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 9 and name HE# ) (resid 32 and name HD# ) 0.000 0.000 9.590 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 29 and name HA ) (resid 32 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD2 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD1 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 29 and name HA ) (resid 32 and name HE# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 18 and name HB2 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HB ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 18 and name HB1 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HE# ) (resid 32 and name HE# ) 0.000 0.000 9.220 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 28 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 8.680 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 84 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HD# ) (resid 10 and name HN ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HE# ) 0.000 0.000 7.050 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG1# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 45 and name HE# ) (resid 95 and name HD1# ) 0.000 0.000 6.950 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG2# ) 0.000 0.000 7.520 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 32 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HE# ) 0.000 0.000 6.670 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.700 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD# ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 9 and name HE# ) (resid 24 and name HG2# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.110 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HN ) (resid 86 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HN ) (resid 88 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 31 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.500 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 31 and name HE# ) 0.000 0.000 7.770 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 86 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 6.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 87 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.220 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 89 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HN ) (resid 8 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 8 and name HE2# ) (resid 85 and name HG1# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 9 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 9 and name HN ) (resid 84 and name HB# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 9 and name HE# ) (resid 25 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 11 and name HN ) (resid 22 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 11 and name HN ) (resid 82 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.900 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.940 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.710 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 13 and name HN ) (resid 81 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.600 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.500 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 17 and name HB# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 23 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.830 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HG1# ) (resid 15 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 16 and name HB# ) (resid 18 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HG# ) (resid 20 and name HN ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 18 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 18 and name HB# ) (resid 67 and name HZ2 ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 19 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 20 and name HB# ) (resid 21 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 22 and name HD# ) 0.000 0.000 6.150 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 67 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 22 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.690 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD# ) (resid 67 and name HE1 ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.970 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 23 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.410 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.450 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.950 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG1# ) (resid 32 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.140 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 25 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 25 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 25 and name HB# ) (resid 28 and name HD# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 25 and name HB# ) (resid 29 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 25 and name HG# ) (resid 28 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 25 and name HD# ) (resid 26 and name HN ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 25 and name HD# ) (resid 28 and name HD# ) 0.000 0.000 7.080 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 25 and name HD# ) (resid 32 and name HE# ) 0.000 0.000 6.920 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 26 and name HA ) (resid 29 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD# ) (resid 28 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD# ) (resid 29 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.640 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 7.040 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 27 and name HA# ) (resid 29 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.960 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.280 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 31 and name HD# ) (resid 88 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 31 and name HE# ) (resid 88 and name HD# ) 0.000 0.000 6.960 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 32 and name HN ) (resid 33 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD# ) 0.000 0.000 6.390 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 32 and name HD# ) (resid 37 and name HD# ) 0.000 0.000 7.760 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.770 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 32 and name HE# ) (resid 33 and name HD# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.670 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 33 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 34 and name HN ) (resid 35 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 5.010 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 36 and name HB# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 36 and name HD# ) (resid 56 and name HG# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 36 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.150 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.360 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 42 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 54 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.690 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 92 and name HD# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.990 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 42 and name HN ) (resid 50 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB# ) (resid 43 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB# ) (resid 49 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB# ) (resid 50 and name HE3 ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.580 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.290 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 7.020 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.590 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.240 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.970 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.240 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 94 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 92 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 7.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HB# ) (resid 93 and name HD# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HB# ) (resid 94 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.460 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.010 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 8.060 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG1# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 48 and name HN ) (resid 48 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 50 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.310 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HD2# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 50 and name HE1 ) (resid 69 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 52 and name HA ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.900 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.200 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 5.070 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 67 and name HE3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 53 and name HG# ) (resid 54 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.930 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.560 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HB# ) (resid 57 and name HN ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 55 and name HD# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.520 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 56 and name HN ) (resid 56 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 56 and name HN ) (resid 61 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.940 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HG# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HD# ) (resid 61 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.650 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.570 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.680 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.530 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 7.110 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 7.440 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 5.470 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 66 and name HA# ) (resid 69 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 67 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HB# ) (resid 67 and name HE3 ) 0.000 0.000 3.570 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.870 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.520 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HG# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 67 and name HH2 ) (resid 71 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 68 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HG# ) (resid 72 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 69 and name HN ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 69 and name HN ) (resid 72 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HN ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 10.160 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 71 and name HA ) (resid 76 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HG# ) (resid 75 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HG# ) (resid 76 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HG# ) (resid 76 and name HA ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.480 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 9.140 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 71 and name HG# ) (resid 77 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 72 and name HG# ) (resid 73 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.880 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.140 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.250 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 77 and name HB# ) (resid 80 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 81 and name HN ) (resid 97 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.960 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 83 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 83 and name HB# ) (resid 95 and name HG2# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 83 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 83 and name HB# ) (resid 97 and name HE# ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 83 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 7.060 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 84 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 84 and name HD# ) (resid 93 and name HB# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 84 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.180 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 88 and name HG# ) (resid 89 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 92 and name HB# ) (resid 94 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 93 and name HN ) (resid 93 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 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/at1g16640/9valid/7e/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -9 18 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 33 PRO PSI 137.0 161.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PHI -149.0 -97.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PSI 132.0 160.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 35 PRO PSI 131.0 155.0 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -103 33 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 36 PHE PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -62.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -42.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -3 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 28 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -116 20 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 90 ARG+ PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 140 27 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3198 atoms have been selected out of 4875 SELRPN: 3198 atoms have been selected out of 4875 SELRPN: 3198 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1677 atoms have been selected out of 4875 SELRPN: 1677 atoms have been selected out of 4875 SELRPN: 1677 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1677 atoms have been selected out of 4875 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9594 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12595 exclusions, 4287 interactions(1-4) and 8308 GB exclusions NBONDS: found 466553 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8525.175 grad(E)=20.597 E(BOND)=489.092 E(ANGL)=265.949 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=953.668 E(ELEC)=-10970.219 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8612.681 grad(E)=19.754 E(BOND)=494.301 E(ANGL)=273.254 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=945.004 E(ELEC)=-11061.574 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8726.096 grad(E)=19.526 E(BOND)=573.954 E(ANGL)=382.176 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=920.072 E(ELEC)=-11338.634 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8875.662 grad(E)=18.904 E(BOND)=689.539 E(ANGL)=311.909 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=898.225 E(ELEC)=-11511.670 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8933.725 grad(E)=19.085 E(BOND)=885.484 E(ANGL)=273.118 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=876.123 E(ELEC)=-11704.785 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9133.907 grad(E)=18.880 E(BOND)=919.500 E(ANGL)=275.315 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=877.270 E(ELEC)=-11942.327 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9272.090 grad(E)=19.828 E(BOND)=1193.991 E(ANGL)=294.226 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=893.201 E(ELEC)=-12389.843 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9605.010 grad(E)=21.398 E(BOND)=1078.233 E(ANGL)=349.325 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=932.566 E(ELEC)=-12701.469 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9605.224 grad(E)=21.266 E(BOND)=1078.091 E(ANGL)=343.433 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=930.863 E(ELEC)=-12693.948 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9958.856 grad(E)=20.187 E(BOND)=1045.435 E(ANGL)=335.585 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=978.715 E(ELEC)=-13054.927 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9959.761 grad(E)=20.039 E(BOND)=1041.313 E(ANGL)=325.891 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=975.029 E(ELEC)=-13038.329 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10097.201 grad(E)=19.344 E(BOND)=823.025 E(ANGL)=310.909 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=963.541 E(ELEC)=-12931.011 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10104.231 grad(E)=18.953 E(BOND)=851.559 E(ANGL)=293.178 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=965.294 E(ELEC)=-12950.597 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10168.101 grad(E)=18.688 E(BOND)=772.868 E(ANGL)=277.381 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=961.446 E(ELEC)=-12916.131 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10185.859 grad(E)=18.892 E(BOND)=723.769 E(ANGL)=281.489 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=958.556 E(ELEC)=-12886.008 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10238.487 grad(E)=19.106 E(BOND)=662.417 E(ANGL)=356.241 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=945.650 E(ELEC)=-12939.130 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10242.517 grad(E)=18.848 E(BOND)=672.571 E(ANGL)=328.535 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=948.003 E(ELEC)=-12927.961 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10323.834 grad(E)=18.764 E(BOND)=635.565 E(ANGL)=325.041 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=942.843 E(ELEC)=-12963.618 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10406.466 grad(E)=19.308 E(BOND)=637.763 E(ANGL)=327.212 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=942.076 E(ELEC)=-13049.852 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466748 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10576.069 grad(E)=19.617 E(BOND)=781.827 E(ANGL)=308.356 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=925.661 E(ELEC)=-13328.248 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-10576.250 grad(E)=19.674 E(BOND)=789.308 E(ANGL)=310.264 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=925.590 E(ELEC)=-13337.747 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10663.730 grad(E)=19.318 E(BOND)=1030.057 E(ANGL)=306.445 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=901.787 E(ELEC)=-13638.353 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10690.939 grad(E)=18.726 E(BOND)=925.529 E(ANGL)=279.403 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=907.727 E(ELEC)=-13539.933 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10729.244 grad(E)=18.609 E(BOND)=879.737 E(ANGL)=279.578 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=904.811 E(ELEC)=-13529.704 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10750.745 grad(E)=18.781 E(BOND)=838.405 E(ANGL)=288.161 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=900.916 E(ELEC)=-13514.563 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10797.763 grad(E)=19.120 E(BOND)=762.503 E(ANGL)=313.521 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=910.146 E(ELEC)=-13520.269 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10800.390 grad(E)=18.897 E(BOND)=773.594 E(ANGL)=300.745 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=908.117 E(ELEC)=-13519.181 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10871.194 grad(E)=18.854 E(BOND)=739.234 E(ANGL)=308.851 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=930.967 E(ELEC)=-13586.581 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-10885.642 grad(E)=19.113 E(BOND)=736.572 E(ANGL)=326.194 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=952.472 E(ELEC)=-13637.216 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-10929.118 grad(E)=19.239 E(BOND)=725.155 E(ANGL)=310.369 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=973.745 E(ELEC)=-13674.723 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-10942.473 grad(E)=18.714 E(BOND)=724.761 E(ANGL)=292.525 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=966.281 E(ELEC)=-13662.374 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10983.522 grad(E)=18.610 E(BOND)=736.520 E(ANGL)=287.222 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=972.788 E(ELEC)=-13716.388 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466866 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-11039.756 grad(E)=19.006 E(BOND)=829.232 E(ANGL)=299.038 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=1001.500 E(ELEC)=-13905.862 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-11056.033 grad(E)=19.816 E(BOND)=999.308 E(ANGL)=347.747 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=1058.429 E(ELEC)=-14197.852 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-11096.845 grad(E)=18.869 E(BOND)=905.962 E(ANGL)=298.071 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=1029.683 E(ELEC)=-14066.895 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11163.376 grad(E)=18.722 E(BOND)=841.799 E(ANGL)=285.267 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=1047.959 E(ELEC)=-14074.736 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-11175.725 grad(E)=19.036 E(BOND)=813.401 E(ANGL)=293.464 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=1060.847 E(ELEC)=-14079.773 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-11246.358 grad(E)=18.875 E(BOND)=778.874 E(ANGL)=300.461 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=1103.424 E(ELEC)=-14165.452 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-11248.798 grad(E)=18.736 E(BOND)=778.602 E(ANGL)=292.358 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=1096.318 E(ELEC)=-14152.411 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-11294.729 grad(E)=18.624 E(BOND)=735.377 E(ANGL)=295.539 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=1091.302 E(ELEC)=-14153.282 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | 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 | ------------------------------------------------------------------------------- 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 4875 X-PLOR> vector do (refx=x) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4875 SELRPN: 0 atoms have been selected out of 4875 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14625 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12595 exclusions, 4287 interactions(1-4) and 8308 GB exclusions NBONDS: found 467079 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 =-11294.729 grad(E)=18.624 E(BOND)=735.377 E(ANGL)=295.539 | | E(DIHE)=692.226 E(IMPR)=15.751 E(VDW )=1091.302 E(ELEC)=-14153.282 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=24.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11313.177 grad(E)=18.272 E(BOND)=720.107 E(ANGL)=294.274 | | E(DIHE)=692.185 E(IMPR)=15.817 E(VDW )=1089.640 E(ELEC)=-14153.499 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=24.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.437 grad(E)=15.187 E(BOND)=597.066 E(ANGL)=283.577 | | E(DIHE)=691.821 E(IMPR)=16.446 E(VDW )=1075.282 E(ELEC)=-14155.458 | | E(HARM)=0.047 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=24.059 | | E(COUP)=0.000 E(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 =-11795.952 grad(E)=7.446 E(BOND)=365.290 E(ANGL)=249.177 | | E(DIHE)=690.092 E(IMPR)=20.683 E(VDW )=1016.688 E(ELEC)=-14164.844 | | E(HARM)=1.338 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=22.652 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11921.214 grad(E)=4.926 E(BOND)=310.933 E(ANGL)=240.566 | | E(DIHE)=688.806 E(IMPR)=20.575 E(VDW )=978.113 E(ELEC)=-14185.703 | | E(HARM)=1.724 E(CDIH)=2.757 E(NCS )=0.000 E(NOE )=21.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-11976.897 grad(E)=6.437 E(BOND)=328.289 E(ANGL)=239.025 | | E(DIHE)=687.209 E(IMPR)=20.681 E(VDW )=934.648 E(ELEC)=-14211.548 | | E(HARM)=2.849 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=19.082 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-12080.070 grad(E)=5.619 E(BOND)=335.369 E(ANGL)=190.967 | | E(DIHE)=684.538 E(IMPR)=100.599 E(VDW )=861.126 E(ELEC)=-14277.092 | | E(HARM)=5.831 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=14.944 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 8 ------ stepsize= 0.0040 ----------------------- | Etotal =-3745.487 grad(E)=76.108 E(BOND)=7596.784 E(ANGL)=1688.797 | | E(DIHE)=680.059 E(IMPR)=271.259 E(VDW )=587.388 E(ELEC)=-14840.625 | | E(HARM)=151.011 E(CDIH)=115.145 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 | ------------------------------------------------------------------------------- NBONDS: found 467156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-12087.784 grad(E)=6.691 E(BOND)=358.859 E(ANGL)=186.185 | | E(DIHE)=683.847 E(IMPR)=109.235 E(VDW )=843.659 E(ELEC)=-14294.643 | | E(HARM)=7.085 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=13.956 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-12251.103 grad(E)=6.588 E(BOND)=371.907 E(ANGL)=191.331 | | E(DIHE)=678.933 E(IMPR)=110.153 E(VDW )=750.569 E(ELEC)=-14384.641 | | E(HARM)=16.909 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=9.254 | | E(COUP)=0.000 E(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 =-12251.357 grad(E)=6.382 E(BOND)=366.901 E(ANGL)=189.964 | | E(DIHE)=679.097 E(IMPR)=110.041 E(VDW )=753.639 E(ELEC)=-14381.265 | | E(HARM)=16.422 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=9.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-12360.983 grad(E)=6.468 E(BOND)=370.841 E(ANGL)=189.221 | | E(DIHE)=675.214 E(IMPR)=104.191 E(VDW )=690.771 E(ELEC)=-14430.251 | | E(HARM)=28.218 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=6.894 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-12370.075 grad(E)=4.857 E(BOND)=344.191 E(ANGL)=185.068 | | E(DIHE)=675.969 E(IMPR)=104.768 E(VDW )=703.293 E(ELEC)=-14419.727 | | E(HARM)=25.206 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=7.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-12471.776 grad(E)=3.378 E(BOND)=312.653 E(ANGL)=195.622 | | E(DIHE)=674.442 E(IMPR)=97.943 E(VDW )=669.819 E(ELEC)=-14467.584 | | E(HARM)=35.599 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=6.169 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-12494.916 grad(E)=4.863 E(BOND)=323.445 E(ANGL)=213.816 | | E(DIHE)=673.565 E(IMPR)=95.429 E(VDW )=647.557 E(ELEC)=-14504.040 | | E(HARM)=45.387 E(CDIH)=4.334 E(NCS )=0.000 E(NOE )=5.591 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-12513.103 grad(E)=7.798 E(BOND)=373.088 E(ANGL)=251.483 | | E(DIHE)=671.975 E(IMPR)=101.668 E(VDW )=598.846 E(ELEC)=-14594.311 | | E(HARM)=74.823 E(CDIH)=3.908 E(NCS )=0.000 E(NOE )=5.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0003 ----------------------- | Etotal =-12560.868 grad(E)=3.732 E(BOND)=308.733 E(ANGL)=225.501 | | E(DIHE)=672.593 E(IMPR)=97.739 E(VDW )=619.148 E(ELEC)=-14553.258 | | E(HARM)=60.134 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=5.344 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-12614.478 grad(E)=2.821 E(BOND)=297.626 E(ANGL)=219.352 | | E(DIHE)=671.816 E(IMPR)=95.846 E(VDW )=605.144 E(ELEC)=-14580.163 | | E(HARM)=68.174 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=5.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-12622.637 grad(E)=3.902 E(BOND)=308.027 E(ANGL)=219.394 | | E(DIHE)=671.388 E(IMPR)=95.248 E(VDW )=597.787 E(ELEC)=-14595.363 | | E(HARM)=73.238 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=5.579 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-12690.137 grad(E)=3.426 E(BOND)=306.677 E(ANGL)=217.707 | | E(DIHE)=670.451 E(IMPR)=96.987 E(VDW )=582.072 E(ELEC)=-14662.531 | | E(HARM)=89.802 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=6.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-12690.676 grad(E)=3.742 E(BOND)=310.484 E(ANGL)=219.067 | | E(DIHE)=670.371 E(IMPR)=97.269 E(VDW )=580.728 E(ELEC)=-14669.085 | | E(HARM)=91.611 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=6.457 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-12747.624 grad(E)=3.657 E(BOND)=314.635 E(ANGL)=217.435 | | E(DIHE)=669.125 E(IMPR)=95.903 E(VDW )=568.791 E(ELEC)=-14734.295 | | E(HARM)=110.772 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=7.715 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12748.035 grad(E)=3.358 E(BOND)=311.094 E(ANGL)=216.373 | | E(DIHE)=669.212 E(IMPR)=95.920 E(VDW )=569.576 E(ELEC)=-14729.205 | | E(HARM)=109.121 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=7.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-12797.797 grad(E)=3.084 E(BOND)=306.372 E(ANGL)=212.345 | | E(DIHE)=668.145 E(IMPR)=95.917 E(VDW )=566.724 E(ELEC)=-14783.620 | | E(HARM)=125.841 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=8.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-12798.312 grad(E)=3.407 E(BOND)=309.495 E(ANGL)=212.832 | | E(DIHE)=668.032 E(IMPR)=96.012 E(VDW )=566.569 E(ELEC)=-14789.741 | | E(HARM)=127.900 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=8.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-12843.085 grad(E)=3.831 E(BOND)=317.989 E(ANGL)=214.097 | | E(DIHE)=666.796 E(IMPR)=100.088 E(VDW )=564.939 E(ELEC)=-14871.610 | | E(HARM)=152.645 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=10.073 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-12843.756 grad(E)=3.423 E(BOND)=313.221 E(ANGL)=212.871 | | E(DIHE)=666.924 E(IMPR)=99.594 E(VDW )=564.929 E(ELEC)=-14862.765 | | E(HARM)=149.768 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=9.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-12893.793 grad(E)=2.994 E(BOND)=324.050 E(ANGL)=203.502 | | E(DIHE)=665.425 E(IMPR)=99.314 E(VDW )=559.481 E(ELEC)=-14930.889 | | E(HARM)=172.463 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=10.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-12894.444 grad(E)=3.314 E(BOND)=329.197 E(ANGL)=203.639 | | E(DIHE)=665.241 E(IMPR)=99.358 E(VDW )=559.013 E(ELEC)=-14939.610 | | E(HARM)=175.604 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=10.722 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-12927.501 grad(E)=3.577 E(BOND)=339.764 E(ANGL)=219.557 | | E(DIHE)=663.051 E(IMPR)=101.322 E(VDW )=553.302 E(ELEC)=-15025.588 | | E(HARM)=206.794 E(CDIH)=3.417 E(NCS )=0.000 E(NOE )=10.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-12928.530 grad(E)=3.160 E(BOND)=334.251 E(ANGL)=215.912 | | E(DIHE)=663.358 E(IMPR)=100.977 E(VDW )=553.890 E(ELEC)=-15012.870 | | E(HARM)=201.913 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=10.831 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-12963.652 grad(E)=2.964 E(BOND)=316.851 E(ANGL)=216.497 | | E(DIHE)=662.418 E(IMPR)=99.907 E(VDW )=556.612 E(ELEC)=-15045.941 | | E(HARM)=217.252 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=10.661 | | E(COUP)=0.000 E(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 =-12963.708 grad(E)=3.085 E(BOND)=317.268 E(ANGL)=216.693 | | E(DIHE)=662.381 E(IMPR)=99.871 E(VDW )=556.752 E(ELEC)=-15047.319 | | E(HARM)=217.924 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=10.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13007.961 grad(E)=2.532 E(BOND)=304.544 E(ANGL)=215.095 | | E(DIHE)=661.345 E(IMPR)=95.814 E(VDW )=561.270 E(ELEC)=-15091.277 | | E(HARM)=233.252 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=10.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-13012.818 grad(E)=3.438 E(BOND)=309.069 E(ANGL)=217.710 | | E(DIHE)=660.900 E(IMPR)=94.283 E(VDW )=563.803 E(ELEC)=-15111.475 | | E(HARM)=240.894 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=10.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13060.452 grad(E)=3.377 E(BOND)=303.719 E(ANGL)=220.107 | | E(DIHE)=659.388 E(IMPR)=90.422 E(VDW )=573.860 E(ELEC)=-15175.720 | | E(HARM)=255.685 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=10.350 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-13060.489 grad(E)=3.283 E(BOND)=302.918 E(ANGL)=219.783 | | E(DIHE)=659.427 E(IMPR)=90.493 E(VDW )=573.556 E(ELEC)=-15173.977 | | E(HARM)=255.244 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=10.347 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-13109.551 grad(E)=2.835 E(BOND)=305.133 E(ANGL)=212.462 | | E(DIHE)=658.447 E(IMPR)=85.376 E(VDW )=583.258 E(ELEC)=-15231.470 | | E(HARM)=264.959 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=10.471 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-13110.420 grad(E)=3.230 E(BOND)=309.992 E(ANGL)=212.822 | | E(DIHE)=658.306 E(IMPR)=84.704 E(VDW )=584.920 E(ELEC)=-15240.224 | | E(HARM)=266.657 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=10.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13157.882 grad(E)=3.105 E(BOND)=326.386 E(ANGL)=212.003 | | E(DIHE)=657.124 E(IMPR)=80.150 E(VDW )=599.601 E(ELEC)=-15322.848 | | E(HARM)=277.035 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=10.915 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14625 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13434.917 grad(E)=3.150 E(BOND)=326.386 E(ANGL)=212.003 | | E(DIHE)=657.124 E(IMPR)=80.150 E(VDW )=599.601 E(ELEC)=-15322.848 | | E(HARM)=0.000 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=10.915 | | 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= 0.0001 ----------------------- | Etotal =-13443.741 grad(E)=2.462 E(BOND)=319.620 E(ANGL)=210.886 | | E(DIHE)=656.984 E(IMPR)=80.194 E(VDW )=599.699 E(ELEC)=-15323.712 | | E(HARM)=0.005 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=10.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13456.181 grad(E)=2.147 E(BOND)=311.899 E(ANGL)=208.990 | | E(DIHE)=656.532 E(IMPR)=80.357 E(VDW )=600.053 E(ELEC)=-15326.524 | | E(HARM)=0.084 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=10.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13471.687 grad(E)=1.590 E(BOND)=305.941 E(ANGL)=204.103 | | E(DIHE)=656.235 E(IMPR)=81.041 E(VDW )=600.466 E(ELEC)=-15331.542 | | E(HARM)=0.182 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=10.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13479.248 grad(E)=2.348 E(BOND)=308.059 E(ANGL)=199.921 | | E(DIHE)=655.852 E(IMPR)=82.089 E(VDW )=601.120 E(ELEC)=-15338.225 | | E(HARM)=0.459 E(CDIH)=1.294 E(NCS )=0.000 E(NOE )=10.183 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13504.401 grad(E)=2.246 E(BOND)=306.796 E(ANGL)=195.356 | | E(DIHE)=655.593 E(IMPR)=84.010 E(VDW )=601.619 E(ELEC)=-15360.393 | | E(HARM)=1.455 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=9.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13504.574 grad(E)=2.439 E(BOND)=308.003 E(ANGL)=195.503 | | E(DIHE)=655.573 E(IMPR)=84.229 E(VDW )=601.694 E(ELEC)=-15362.386 | | E(HARM)=1.582 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=9.586 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13526.352 grad(E)=2.499 E(BOND)=317.682 E(ANGL)=201.974 | | E(DIHE)=654.372 E(IMPR)=86.988 E(VDW )=601.189 E(ELEC)=-15403.723 | | E(HARM)=3.556 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=9.244 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-13526.744 grad(E)=2.190 E(BOND)=314.491 E(ANGL)=200.544 | | E(DIHE)=654.509 E(IMPR)=86.606 E(VDW )=601.204 E(ELEC)=-15398.869 | | E(HARM)=3.266 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=9.273 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-13549.836 grad(E)=1.900 E(BOND)=319.640 E(ANGL)=203.359 | | E(DIHE)=653.713 E(IMPR)=88.375 E(VDW )=601.304 E(ELEC)=-15432.535 | | E(HARM)=5.120 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=8.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-13552.017 grad(E)=2.528 E(BOND)=327.416 E(ANGL)=205.750 | | E(DIHE)=653.389 E(IMPR)=89.224 E(VDW )=601.478 E(ELEC)=-15446.549 | | E(HARM)=6.084 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=8.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-13581.476 grad(E)=2.406 E(BOND)=325.388 E(ANGL)=209.030 | | E(DIHE)=652.646 E(IMPR)=91.382 E(VDW )=608.412 E(ELEC)=-15488.430 | | E(HARM)=10.153 E(CDIH)=1.443 E(NCS )=0.000 E(NOE )=8.499 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13582.307 grad(E)=2.839 E(BOND)=328.555 E(ANGL)=210.671 | | E(DIHE)=652.503 E(IMPR)=91.885 E(VDW )=609.896 E(ELEC)=-15496.784 | | E(HARM)=11.140 E(CDIH)=1.383 E(NCS )=0.000 E(NOE )=8.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13615.904 grad(E)=2.384 E(BOND)=320.486 E(ANGL)=220.105 | | E(DIHE)=651.070 E(IMPR)=93.988 E(VDW )=621.477 E(ELEC)=-15550.894 | | E(HARM)=18.467 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=8.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13616.308 grad(E)=2.650 E(BOND)=322.124 E(ANGL)=221.996 | | E(DIHE)=650.899 E(IMPR)=94.285 E(VDW )=622.981 E(ELEC)=-15557.559 | | E(HARM)=19.532 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=8.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13646.334 grad(E)=2.705 E(BOND)=320.912 E(ANGL)=229.236 | | E(DIHE)=649.688 E(IMPR)=94.333 E(VDW )=634.396 E(ELEC)=-15612.808 | | E(HARM)=28.948 E(CDIH)=1.244 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-13646.347 grad(E)=2.759 E(BOND)=321.355 E(ANGL)=229.479 | | E(DIHE)=649.663 E(IMPR)=94.338 E(VDW )=634.644 E(ELEC)=-15613.956 | | E(HARM)=29.168 E(CDIH)=1.249 E(NCS )=0.000 E(NOE )=7.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13679.055 grad(E)=2.588 E(BOND)=324.415 E(ANGL)=230.635 | | E(DIHE)=648.941 E(IMPR)=94.287 E(VDW )=646.624 E(ELEC)=-15673.729 | | E(HARM)=40.796 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=7.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-13679.307 grad(E)=2.820 E(BOND)=326.876 E(ANGL)=231.235 | | E(DIHE)=648.874 E(IMPR)=94.317 E(VDW )=647.830 E(ELEC)=-15679.506 | | E(HARM)=42.050 E(CDIH)=1.528 E(NCS )=0.000 E(NOE )=7.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13717.618 grad(E)=2.677 E(BOND)=335.006 E(ANGL)=230.189 | | E(DIHE)=647.592 E(IMPR)=93.229 E(VDW )=659.931 E(ELEC)=-15750.198 | | E(HARM)=57.708 E(CDIH)=1.381 E(NCS )=0.000 E(NOE )=7.543 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13718.671 grad(E)=3.144 E(BOND)=341.116 E(ANGL)=231.257 | | E(DIHE)=647.353 E(IMPR)=93.129 E(VDW )=662.464 E(ELEC)=-15764.185 | | E(HARM)=61.166 E(CDIH)=1.436 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13760.431 grad(E)=2.645 E(BOND)=341.506 E(ANGL)=232.667 | | E(DIHE)=645.988 E(IMPR)=92.383 E(VDW )=679.879 E(ELEC)=-15846.658 | | E(HARM)=84.352 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=7.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13760.556 grad(E)=2.790 E(BOND)=343.187 E(ANGL)=233.146 | | E(DIHE)=645.913 E(IMPR)=92.385 E(VDW )=680.952 E(ELEC)=-15851.513 | | E(HARM)=85.850 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=7.973 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13792.780 grad(E)=2.705 E(BOND)=337.914 E(ANGL)=228.624 | | E(DIHE)=645.318 E(IMPR)=92.274 E(VDW )=699.718 E(ELEC)=-15914.169 | | E(HARM)=107.404 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=8.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13792.792 grad(E)=2.654 E(BOND)=337.533 E(ANGL)=228.620 | | E(DIHE)=645.329 E(IMPR)=92.268 E(VDW )=699.350 E(ELEC)=-15912.973 | | E(HARM)=106.965 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=8.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13824.679 grad(E)=2.442 E(BOND)=329.723 E(ANGL)=225.445 | | E(DIHE)=644.130 E(IMPR)=92.073 E(VDW )=715.181 E(ELEC)=-15969.409 | | E(HARM)=127.552 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=8.765 | | 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= 0.0001 ----------------------- | Etotal =-13824.906 grad(E)=2.656 E(BOND)=330.985 E(ANGL)=225.603 | | E(DIHE)=644.023 E(IMPR)=92.086 E(VDW )=716.697 E(ELEC)=-15974.634 | | E(HARM)=129.574 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=8.807 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13854.445 grad(E)=2.774 E(BOND)=332.893 E(ANGL)=224.929 | | E(DIHE)=642.474 E(IMPR)=91.653 E(VDW )=729.517 E(ELEC)=-16040.276 | | E(HARM)=153.317 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=9.177 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13854.624 grad(E)=2.565 E(BOND)=331.060 E(ANGL)=224.560 | | E(DIHE)=642.583 E(IMPR)=91.659 E(VDW )=728.541 E(ELEC)=-16035.515 | | E(HARM)=151.503 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=9.142 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13883.346 grad(E)=2.274 E(BOND)=337.769 E(ANGL)=223.698 | | E(DIHE)=641.822 E(IMPR)=89.585 E(VDW )=738.522 E(ELEC)=-16098.555 | | E(HARM)=172.444 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=9.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13883.395 grad(E)=2.369 E(BOND)=338.906 E(ANGL)=223.891 | | E(DIHE)=641.792 E(IMPR)=89.512 E(VDW )=738.983 E(ELEC)=-16101.296 | | E(HARM)=173.402 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=9.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13906.533 grad(E)=2.471 E(BOND)=344.242 E(ANGL)=224.797 | | E(DIHE)=640.630 E(IMPR)=88.355 E(VDW )=747.336 E(ELEC)=-16156.296 | | E(HARM)=192.415 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=10.409 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13906.600 grad(E)=2.344 E(BOND)=343.029 E(ANGL)=224.552 | | E(DIHE)=640.686 E(IMPR)=88.397 E(VDW )=746.881 E(ELEC)=-16153.479 | | E(HARM)=191.400 E(CDIH)=1.566 E(NCS )=0.000 E(NOE )=10.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13930.390 grad(E)=2.200 E(BOND)=339.116 E(ANGL)=224.706 | | E(DIHE)=639.817 E(IMPR)=86.523 E(VDW )=756.805 E(ELEC)=-16198.589 | | E(HARM)=208.367 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=11.053 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-13930.453 grad(E)=2.311 E(BOND)=339.798 E(ANGL)=224.921 | | E(DIHE)=639.772 E(IMPR)=86.442 E(VDW )=757.377 E(ELEC)=-16201.043 | | E(HARM)=209.331 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=11.096 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13949.200 grad(E)=2.612 E(BOND)=340.259 E(ANGL)=227.994 | | E(DIHE)=639.171 E(IMPR)=85.604 E(VDW )=767.364 E(ELEC)=-16248.819 | | E(HARM)=225.839 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=11.463 | | 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= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-13949.879 grad(E)=2.186 E(BOND)=337.411 E(ANGL)=226.949 | | E(DIHE)=639.262 E(IMPR)=85.691 E(VDW )=765.705 E(ELEC)=-16241.277 | | E(HARM)=223.129 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=11.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13972.135 grad(E)=1.810 E(BOND)=335.324 E(ANGL)=231.854 | | E(DIHE)=638.171 E(IMPR)=85.128 E(VDW )=767.326 E(ELEC)=-16277.801 | | E(HARM)=234.442 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=11.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-13974.256 grad(E)=2.365 E(BOND)=339.717 E(ANGL)=235.159 | | E(DIHE)=637.726 E(IMPR)=84.996 E(VDW )=768.235 E(ELEC)=-16293.132 | | E(HARM)=239.454 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=11.475 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13997.414 grad(E)=2.425 E(BOND)=344.678 E(ANGL)=242.262 | | E(DIHE)=636.193 E(IMPR)=85.637 E(VDW )=766.646 E(ELEC)=-16341.057 | | E(HARM)=254.565 E(CDIH)=2.019 E(NCS )=0.000 E(NOE )=11.643 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4875 atoms have been selected out of 4875 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68319 -4.98683 25.50943 velocity [A/ps] : 0.01031 -0.01623 -0.00860 ang. mom. [amu A/ps] : 19585.80853 5873.52921 91155.93110 kin. ener. [Kcal/mol] : 0.12925 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68319 -4.98683 25.50943 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)=-12845.457 E(kin)=1406.522 temperature=96.792 | | Etotal =-14251.979 grad(E)=2.492 E(BOND)=344.678 E(ANGL)=242.262 | | E(DIHE)=636.193 E(IMPR)=85.637 E(VDW )=766.646 E(ELEC)=-16341.057 | | E(HARM)=0.000 E(CDIH)=2.019 E(NCS )=0.000 E(NOE )=11.643 | | 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 468810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11474.668 E(kin)=1287.938 temperature=88.632 | | Etotal =-12762.606 grad(E)=16.398 E(BOND)=767.138 E(ANGL)=556.729 | | E(DIHE)=630.227 E(IMPR)=110.605 E(VDW )=720.935 E(ELEC)=-16042.727 | | E(HARM)=475.983 E(CDIH)=6.605 E(NCS )=0.000 E(NOE )=11.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11985.340 E(kin)=1232.822 temperature=84.839 | | Etotal =-13218.161 grad(E)=13.566 E(BOND)=617.713 E(ANGL)=460.366 | | E(DIHE)=633.816 E(IMPR)=101.553 E(VDW )=800.198 E(ELEC)=-16209.698 | | E(HARM)=360.706 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=13.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=430.900 E(kin)=147.901 temperature=10.178 | | Etotal =348.003 grad(E)=2.360 E(BOND)=77.313 E(ANGL)=69.245 | | E(DIHE)=1.818 E(IMPR)=7.185 E(VDW )=41.541 E(ELEC)=111.131 | | E(HARM)=161.552 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=1.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11683.042 E(kin)=1472.889 temperature=101.360 | | Etotal =-13155.931 grad(E)=15.444 E(BOND)=602.631 E(ANGL)=537.997 | | E(DIHE)=633.901 E(IMPR)=111.720 E(VDW )=864.126 E(ELEC)=-16347.316 | | E(HARM)=420.806 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=15.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11552.313 E(kin)=1493.901 temperature=102.805 | | Etotal =-13046.213 grad(E)=14.804 E(BOND)=651.946 E(ANGL)=514.386 | | E(DIHE)=630.710 E(IMPR)=115.231 E(VDW )=766.186 E(ELEC)=-16214.224 | | E(HARM)=470.770 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=14.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.531 E(kin)=95.726 temperature=6.588 | | Etotal =119.960 grad(E)=1.412 E(BOND)=68.223 E(ANGL)=52.044 | | E(DIHE)=1.257 E(IMPR)=3.517 E(VDW )=50.041 E(ELEC)=103.834 | | E(HARM)=26.158 E(CDIH)=1.517 E(NCS )=0.000 E(NOE )=1.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11768.826 E(kin)=1363.361 temperature=93.822 | | Etotal =-13132.187 grad(E)=14.185 E(BOND)=634.829 E(ANGL)=487.376 | | E(DIHE)=632.263 E(IMPR)=108.392 E(VDW )=783.192 E(ELEC)=-16211.961 | | E(HARM)=415.738 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=14.138 | | 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 100 steps ----------------------- | E(kin)+E(total)=377.098 E(kin)=180.443 temperature=12.418 | | Etotal =274.117 grad(E)=2.041 E(BOND)=74.892 E(ANGL)=66.942 | | E(DIHE)=2.203 E(IMPR)=8.875 E(VDW )=49.031 E(ELEC)=107.568 | | E(HARM)=128.141 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=1.704 | | 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 468794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11686.819 E(kin)=1511.659 temperature=104.028 | | Etotal =-13198.477 grad(E)=13.652 E(BOND)=621.679 E(ANGL)=466.526 | | E(DIHE)=639.318 E(IMPR)=115.073 E(VDW )=758.683 E(ELEC)=-16283.187 | | E(HARM)=462.577 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=16.907 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11691.905 E(kin)=1454.878 temperature=100.120 | | Etotal =-13146.784 grad(E)=14.401 E(BOND)=639.332 E(ANGL)=492.834 | | E(DIHE)=636.335 E(IMPR)=110.291 E(VDW )=806.047 E(ELEC)=-16291.112 | | E(HARM)=440.768 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=14.630 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.106 E(kin)=78.921 temperature=5.431 | | Etotal =76.009 grad(E)=1.253 E(BOND)=55.523 E(ANGL)=35.793 | | E(DIHE)=2.460 E(IMPR)=2.357 E(VDW )=37.927 E(ELEC)=27.752 | | E(HARM)=14.188 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=1.533 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11743.186 E(kin)=1393.867 temperature=95.921 | | Etotal =-13137.053 grad(E)=14.257 E(BOND)=636.330 E(ANGL)=489.195 | | E(DIHE)=633.620 E(IMPR)=109.025 E(VDW )=790.810 E(ELEC)=-16238.345 | | E(HARM)=424.082 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=14.302 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=310.093 E(kin)=160.137 temperature=11.020 | | Etotal =228.181 grad(E)=1.819 E(BOND)=69.074 E(ANGL)=58.491 | | E(DIHE)=2.990 E(IMPR)=7.428 E(VDW )=46.886 E(ELEC)=96.762 | | E(HARM)=105.608 E(CDIH)=1.312 E(NCS )=0.000 E(NOE )=1.665 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11756.451 E(kin)=1392.308 temperature=95.814 | | Etotal =-13148.759 grad(E)=15.011 E(BOND)=695.326 E(ANGL)=500.110 | | E(DIHE)=638.634 E(IMPR)=104.134 E(VDW )=802.834 E(ELEC)=-16345.101 | | E(HARM)=437.065 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=14.347 | | 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)=-11726.084 E(kin)=1463.648 temperature=100.724 | | Etotal =-13189.731 grad(E)=14.336 E(BOND)=630.277 E(ANGL)=482.989 | | E(DIHE)=641.349 E(IMPR)=110.559 E(VDW )=775.971 E(ELEC)=-16290.376 | | E(HARM)=439.761 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=16.266 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.161 E(kin)=55.383 temperature=3.811 | | Etotal =52.949 grad(E)=0.724 E(BOND)=44.281 E(ANGL)=24.645 | | E(DIHE)=2.098 E(IMPR)=3.623 E(VDW )=13.369 E(ELEC)=23.591 | | E(HARM)=8.304 E(CDIH)=0.733 E(NCS )=0.000 E(NOE )=0.823 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11738.910 E(kin)=1411.312 temperature=97.122 | | Etotal =-13150.222 grad(E)=14.277 E(BOND)=634.817 E(ANGL)=487.644 | | E(DIHE)=635.552 E(IMPR)=109.408 E(VDW )=787.100 E(ELEC)=-16251.352 | | E(HARM)=428.001 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=14.793 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=268.772 E(kin)=144.612 temperature=9.952 | | Etotal =200.676 grad(E)=1.617 E(BOND)=63.840 E(ANGL)=52.201 | | E(DIHE)=4.359 E(IMPR)=6.716 E(VDW )=41.649 E(ELEC)=87.572 | | E(HARM)=91.805 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=1.724 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68502 -4.98696 25.50556 velocity [A/ps] : 0.00253 0.01432 0.02316 ang. mom. [amu A/ps] : 15931.22238 87415.21443 -60562.82360 kin. ener. [Kcal/mol] : 0.21774 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: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68502 -4.98696 25.50556 velocity [A/ps] : 0.03210 0.01893 0.00866 ang. mom. [amu A/ps] : 107898.73859 13488.70386 58504.29610 kin. ener. [Kcal/mol] : 0.42629 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68502 -4.98696 25.50556 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)=-10658.706 E(kin)=2927.117 temperature=201.435 | | Etotal =-13585.824 grad(E)=14.769 E(BOND)=695.326 E(ANGL)=500.110 | | E(DIHE)=638.634 E(IMPR)=104.134 E(VDW )=802.834 E(ELEC)=-16345.101 | | E(HARM)=0.000 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=14.347 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8778.011 E(kin)=2711.474 temperature=186.595 | | Etotal =-11489.485 grad(E)=24.013 E(BOND)=1277.858 E(ANGL)=899.584 | | E(DIHE)=639.370 E(IMPR)=126.843 E(VDW )=736.726 E(ELEC)=-16055.007 | | E(HARM)=854.278 E(CDIH)=7.713 E(NCS )=0.000 E(NOE )=23.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9503.723 E(kin)=2598.815 temperature=178.842 | | Etotal =-12102.538 grad(E)=21.586 E(BOND)=1058.293 E(ANGL)=777.443 | | E(DIHE)=639.623 E(IMPR)=115.706 E(VDW )=825.760 E(ELEC)=-16218.811 | | E(HARM)=675.185 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=18.847 | | 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 50 steps ----------------------- | E(kin)+E(total)=610.469 E(kin)=187.675 temperature=12.915 | | Etotal =506.018 grad(E)=1.856 E(BOND)=108.164 E(ANGL)=90.918 | | E(DIHE)=1.276 E(IMPR)=7.843 E(VDW )=54.853 E(ELEC)=114.614 | | E(HARM)=287.921 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=2.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8841.060 E(kin)=2929.699 temperature=201.612 | | Etotal =-11770.759 grad(E)=23.848 E(BOND)=1134.350 E(ANGL)=920.408 | | E(DIHE)=633.361 E(IMPR)=126.241 E(VDW )=916.541 E(ELEC)=-16282.010 | | E(HARM)=760.955 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=15.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8763.654 E(kin)=2923.497 temperature=201.186 | | Etotal =-11687.150 grad(E)=23.085 E(BOND)=1147.368 E(ANGL)=867.095 | | E(DIHE)=632.703 E(IMPR)=127.273 E(VDW )=826.693 E(ELEC)=-16118.032 | | E(HARM)=806.257 E(CDIH)=5.826 E(NCS )=0.000 E(NOE )=17.667 | | 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)=32.565 E(kin)=105.552 temperature=7.264 | | Etotal =110.863 grad(E)=1.027 E(BOND)=75.835 E(ANGL)=56.708 | | E(DIHE)=2.133 E(IMPR)=3.814 E(VDW )=57.338 E(ELEC)=79.446 | | E(HARM)=23.070 E(CDIH)=1.602 E(NCS )=0.000 E(NOE )=3.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9133.688 E(kin)=2761.156 temperature=190.014 | | Etotal =-11894.844 grad(E)=22.335 E(BOND)=1102.831 E(ANGL)=822.269 | | E(DIHE)=636.163 E(IMPR)=121.489 E(VDW )=826.226 E(ELEC)=-16168.422 | | E(HARM)=740.721 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=18.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=569.027 E(kin)=222.567 temperature=15.316 | | Etotal =421.081 grad(E)=1.677 E(BOND)=103.483 E(ANGL)=88.036 | | E(DIHE)=3.881 E(IMPR)=8.455 E(VDW )=56.111 E(ELEC)=110.739 | | E(HARM)=214.500 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=2.963 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8873.881 E(kin)=2894.003 temperature=199.156 | | Etotal =-11767.884 grad(E)=22.578 E(BOND)=1134.716 E(ANGL)=826.409 | | E(DIHE)=637.857 E(IMPR)=124.386 E(VDW )=756.500 E(ELEC)=-16062.495 | | E(HARM)=792.949 E(CDIH)=6.653 E(NCS )=0.000 E(NOE )=15.140 | | 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)=-8894.992 E(kin)=2909.811 temperature=200.244 | | Etotal =-11804.802 grad(E)=22.759 E(BOND)=1129.366 E(ANGL)=835.212 | | E(DIHE)=631.794 E(IMPR)=119.974 E(VDW )=832.766 E(ELEC)=-16136.772 | | E(HARM)=758.448 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=18.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.141 E(kin)=90.279 temperature=6.213 | | Etotal =88.206 grad(E)=0.919 E(BOND)=59.678 E(ANGL)=44.340 | | E(DIHE)=3.226 E(IMPR)=3.269 E(VDW )=45.876 E(ELEC)=52.178 | | E(HARM)=17.070 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=2.683 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9054.123 E(kin)=2810.707 temperature=193.424 | | Etotal =-11864.830 grad(E)=22.476 E(BOND)=1111.676 E(ANGL)=826.583 | | E(DIHE)=634.707 E(IMPR)=120.984 E(VDW )=828.406 E(ELEC)=-16157.872 | | E(HARM)=746.630 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=18.427 | | 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)=478.227 E(kin)=201.623 temperature=13.875 | | Etotal =350.145 grad(E)=1.482 E(BOND)=92.102 E(ANGL)=76.547 | | E(DIHE)=4.213 E(IMPR)=7.192 E(VDW )=53.010 E(ELEC)=96.465 | | E(HARM)=175.615 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=2.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8920.141 E(kin)=2979.851 temperature=205.064 | | Etotal =-11899.992 grad(E)=21.895 E(BOND)=1096.451 E(ANGL)=821.156 | | E(DIHE)=648.992 E(IMPR)=118.573 E(VDW )=858.251 E(ELEC)=-16174.044 | | E(HARM)=702.768 E(CDIH)=6.343 E(NCS )=0.000 E(NOE )=21.519 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8875.777 E(kin)=2916.705 temperature=200.718 | | Etotal =-11792.483 grad(E)=22.752 E(BOND)=1126.010 E(ANGL)=849.697 | | E(DIHE)=643.040 E(IMPR)=125.175 E(VDW )=810.500 E(ELEC)=-16136.558 | | E(HARM)=766.417 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=18.011 | | 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)=17.672 E(kin)=64.522 temperature=4.440 | | Etotal =67.140 grad(E)=0.691 E(BOND)=54.333 E(ANGL)=32.838 | | E(DIHE)=2.617 E(IMPR)=2.595 E(VDW )=41.418 E(ELEC)=60.865 | | E(HARM)=26.029 E(CDIH)=1.288 E(NCS )=0.000 E(NOE )=3.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9009.536 E(kin)=2837.207 temperature=195.248 | | Etotal =-11846.743 grad(E)=22.545 E(BOND)=1115.260 E(ANGL)=832.362 | | E(DIHE)=636.790 E(IMPR)=122.032 E(VDW )=823.930 E(ELEC)=-16152.543 | | E(HARM)=751.577 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=18.323 | | 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 200 steps ----------------------- | E(kin)+E(total)=421.388 E(kin)=183.402 temperature=12.621 | | Etotal =306.691 grad(E)=1.334 E(BOND)=84.491 E(ANGL)=69.024 | | E(DIHE)=5.296 E(IMPR)=6.616 E(VDW )=50.956 E(ELEC)=89.389 | | E(HARM)=152.883 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=3.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68833 -4.99264 25.50879 velocity [A/ps] : -0.02383 0.05014 0.02713 ang. mom. [amu A/ps] : -67488.91320 -16561.25502 30918.20407 kin. ener. [Kcal/mol] : 1.11226 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: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68833 -4.99264 25.50879 velocity [A/ps] : -0.02561 0.02093 -0.02711 ang. mom. [amu A/ps] :-100434.70318 30384.74621 175574.81414 kin. ener. [Kcal/mol] : 0.53266 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68833 -4.99264 25.50879 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)=-8209.834 E(kin)=4392.925 temperature=302.307 | | Etotal =-12602.759 grad(E)=21.495 E(BOND)=1096.451 E(ANGL)=821.156 | | E(DIHE)=648.992 E(IMPR)=118.573 E(VDW )=858.251 E(ELEC)=-16174.044 | | E(HARM)=0.000 E(CDIH)=6.343 E(NCS )=0.000 E(NOE )=21.519 | | 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 469673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5797.224 E(kin)=4166.659 temperature=286.736 | | Etotal =-9963.883 grad(E)=29.337 E(BOND)=1762.801 E(ANGL)=1185.419 | | E(DIHE)=649.036 E(IMPR)=132.505 E(VDW )=733.382 E(ELEC)=-15673.714 | | E(HARM)=1216.354 E(CDIH)=8.360 E(NCS )=0.000 E(NOE )=21.974 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6791.333 E(kin)=3962.514 temperature=272.688 | | Etotal =-10753.847 grad(E)=27.072 E(BOND)=1496.715 E(ANGL)=1100.692 | | E(DIHE)=649.680 E(IMPR)=124.220 E(VDW )=833.580 E(ELEC)=-15951.734 | | E(HARM)=965.807 E(CDIH)=7.979 E(NCS )=0.000 E(NOE )=19.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=795.945 E(kin)=205.665 temperature=14.153 | | Etotal =688.070 grad(E)=1.697 E(BOND)=130.709 E(ANGL)=93.972 | | E(DIHE)=2.226 E(IMPR)=6.078 E(VDW )=68.683 E(ELEC)=180.212 | | E(HARM)=413.076 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=3.820 | | 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 470291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5874.858 E(kin)=4367.261 temperature=300.541 | | Etotal =-10242.118 grad(E)=29.373 E(BOND)=1651.621 E(ANGL)=1240.881 | | E(DIHE)=636.391 E(IMPR)=140.347 E(VDW )=965.682 E(ELEC)=-16015.749 | | E(HARM)=1109.616 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=23.287 | | 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)=-5812.087 E(kin)=4378.598 temperature=301.321 | | Etotal =-10190.685 grad(E)=28.711 E(BOND)=1630.394 E(ANGL)=1185.374 | | E(DIHE)=644.576 E(IMPR)=134.047 E(VDW )=811.512 E(ELEC)=-15753.805 | | E(HARM)=1126.597 E(CDIH)=6.729 E(NCS )=0.000 E(NOE )=23.891 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.180 E(kin)=84.891 temperature=5.842 | | Etotal =91.489 grad(E)=0.736 E(BOND)=68.333 E(ANGL)=48.465 | | E(DIHE)=5.781 E(IMPR)=3.885 E(VDW )=68.121 E(ELEC)=118.518 | | E(HARM)=19.307 E(CDIH)=2.677 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6301.710 E(kin)=4170.556 temperature=287.004 | | Etotal =-10472.266 grad(E)=27.892 E(BOND)=1563.554 E(ANGL)=1143.033 | | E(DIHE)=647.128 E(IMPR)=129.134 E(VDW )=822.546 E(ELEC)=-15852.769 | | E(HARM)=1046.202 E(CDIH)=7.354 E(NCS )=0.000 E(NOE )=21.553 | | 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 100 steps ----------------------- | E(kin)+E(total)=746.401 E(kin)=260.833 temperature=17.950 | | Etotal =565.856 grad(E)=1.543 E(BOND)=123.873 E(ANGL)=85.922 | | E(DIHE)=5.070 E(IMPR)=7.083 E(VDW )=69.287 E(ELEC)=181.812 | | E(HARM)=303.258 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=4.418 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5923.173 E(kin)=4293.788 temperature=295.485 | | Etotal =-10216.961 grad(E)=28.525 E(BOND)=1617.040 E(ANGL)=1232.698 | | E(DIHE)=637.858 E(IMPR)=141.105 E(VDW )=826.212 E(ELEC)=-15845.179 | | E(HARM)=1145.691 E(CDIH)=6.619 E(NCS )=0.000 E(NOE )=20.995 | | 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)=-5960.545 E(kin)=4364.128 temperature=300.325 | | Etotal =-10324.673 grad(E)=28.362 E(BOND)=1610.403 E(ANGL)=1185.643 | | E(DIHE)=631.672 E(IMPR)=137.819 E(VDW )=878.859 E(ELEC)=-15904.411 | | E(HARM)=1102.417 E(CDIH)=8.374 E(NCS )=0.000 E(NOE )=24.553 | | 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)=35.748 E(kin)=74.038 temperature=5.095 | | Etotal =74.556 grad(E)=0.534 E(BOND)=63.103 E(ANGL)=43.133 | | E(DIHE)=2.890 E(IMPR)=5.220 E(VDW )=60.421 E(ELEC)=65.312 | | E(HARM)=21.538 E(CDIH)=2.455 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 150 steps ----------------------------- | E(kin)+E(total)=-6187.988 E(kin)=4235.080 temperature=291.445 | | Etotal =-10423.068 grad(E)=28.049 E(BOND)=1579.170 E(ANGL)=1157.236 | | E(DIHE)=641.976 E(IMPR)=132.029 E(VDW )=841.317 E(ELEC)=-15869.983 | | E(HARM)=1064.940 E(CDIH)=7.694 E(NCS )=0.000 E(NOE )=22.553 | | 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 150 steps ----------------------- | E(kin)+E(total)=630.635 E(kin)=235.605 temperature=16.214 | | Etotal =469.207 grad(E)=1.316 E(BOND)=109.749 E(ANGL)=77.106 | | E(DIHE)=8.544 E(IMPR)=7.700 E(VDW )=71.569 E(ELEC)=155.085 | | E(HARM)=249.333 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=4.319 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6029.938 E(kin)=4486.836 temperature=308.770 | | Etotal =-10516.774 grad(E)=27.195 E(BOND)=1503.488 E(ANGL)=1097.395 | | E(DIHE)=643.978 E(IMPR)=138.558 E(VDW )=877.281 E(ELEC)=-15843.983 | | E(HARM)=1033.347 E(CDIH)=8.395 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5959.893 E(kin)=4381.229 temperature=301.502 | | Etotal =-10341.123 grad(E)=28.337 E(BOND)=1602.823 E(ANGL)=1192.484 | | E(DIHE)=636.802 E(IMPR)=143.257 E(VDW )=820.207 E(ELEC)=-15874.749 | | E(HARM)=1108.635 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=21.355 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.330 E(kin)=59.004 temperature=4.060 | | Etotal =70.039 grad(E)=0.555 E(BOND)=58.475 E(ANGL)=38.186 | | E(DIHE)=2.444 E(IMPR)=2.814 E(VDW )=26.498 E(ELEC)=33.965 | | E(HARM)=51.229 E(CDIH)=1.924 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)=-6130.965 E(kin)=4271.617 temperature=293.959 | | Etotal =-10402.582 grad(E)=28.121 E(BOND)=1585.084 E(ANGL)=1166.048 | | E(DIHE)=640.683 E(IMPR)=134.836 E(VDW )=836.039 E(ELEC)=-15871.175 | | E(HARM)=1075.864 E(CDIH)=7.786 E(NCS )=0.000 E(NOE )=22.253 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=555.240 E(kin)=215.656 temperature=14.841 | | Etotal =409.392 grad(E)=1.179 E(BOND)=99.967 E(ANGL)=71.109 | | E(DIHE)=7.827 E(IMPR)=8.372 E(VDW )=64.036 E(ELEC)=135.393 | | E(HARM)=218.265 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=4.013 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68414 -4.99076 25.50345 velocity [A/ps] : -0.02550 -0.01159 0.02689 ang. mom. [amu A/ps] : 25527.80634 51055.25331-278028.91205 kin. ener. [Kcal/mol] : 0.43914 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: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68414 -4.99076 25.50345 velocity [A/ps] : 0.05072 -0.01192 0.03661 ang. mom. [amu A/ps] : 352023.98743 431090.00823 132721.29240 kin. ener. [Kcal/mol] : 1.18122 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68414 -4.99076 25.50345 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)=-5793.133 E(kin)=5756.989 temperature=396.178 | | Etotal =-11550.121 grad(E)=26.676 E(BOND)=1503.488 E(ANGL)=1097.395 | | E(DIHE)=643.978 E(IMPR)=138.558 E(VDW )=877.281 E(ELEC)=-15843.983 | | E(HARM)=0.000 E(CDIH)=8.395 E(NCS )=0.000 E(NOE )=24.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2872.142 E(kin)=5612.227 temperature=386.216 | | Etotal =-8484.369 grad(E)=34.055 E(BOND)=2171.179 E(ANGL)=1546.713 | | E(DIHE)=640.967 E(IMPR)=162.029 E(VDW )=678.913 E(ELEC)=-15246.612 | | E(HARM)=1525.535 E(CDIH)=8.672 E(NCS )=0.000 E(NOE )=28.235 | | 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)=-4090.449 E(kin)=5333.475 temperature=367.033 | | Etotal =-9423.923 grad(E)=31.866 E(BOND)=1940.567 E(ANGL)=1424.339 | | E(DIHE)=640.421 E(IMPR)=146.993 E(VDW )=834.057 E(ELEC)=-15620.487 | | E(HARM)=1179.742 E(CDIH)=7.765 E(NCS )=0.000 E(NOE )=22.681 | | 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)=958.692 E(kin)=237.682 temperature=16.357 | | Etotal =835.758 grad(E)=1.740 E(BOND)=151.448 E(ANGL)=113.987 | | E(DIHE)=1.674 E(IMPR)=9.851 E(VDW )=114.998 E(ELEC)=221.220 | | E(HARM)=513.977 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=2.346 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2933.064 E(kin)=5737.763 temperature=394.855 | | Etotal =-8670.827 grad(E)=34.502 E(BOND)=2167.819 E(ANGL)=1656.985 | | E(DIHE)=638.070 E(IMPR)=161.153 E(VDW )=938.156 E(ELEC)=-15645.980 | | E(HARM)=1373.732 E(CDIH)=10.847 E(NCS )=0.000 E(NOE )=28.390 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2830.467 E(kin)=5827.348 temperature=401.019 | | Etotal =-8657.815 grad(E)=33.755 E(BOND)=2136.034 E(ANGL)=1551.143 | | E(DIHE)=641.612 E(IMPR)=157.005 E(VDW )=798.100 E(ELEC)=-15401.268 | | E(HARM)=1419.884 E(CDIH)=11.789 E(NCS )=0.000 E(NOE )=27.885 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.022 E(kin)=94.045 temperature=6.472 | | Etotal =108.329 grad(E)=0.770 E(BOND)=69.784 E(ANGL)=64.889 | | E(DIHE)=3.190 E(IMPR)=3.704 E(VDW )=82.906 E(ELEC)=127.266 | | E(HARM)=33.246 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=3.726 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3460.458 E(kin)=5580.411 temperature=384.026 | | Etotal =-9040.869 grad(E)=32.811 E(BOND)=2038.301 E(ANGL)=1487.741 | | E(DIHE)=641.017 E(IMPR)=151.999 E(VDW )=816.079 E(ELEC)=-15510.878 | | E(HARM)=1299.813 E(CDIH)=9.777 E(NCS )=0.000 E(NOE )=25.283 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=925.960 E(kin)=306.017 temperature=21.059 | | Etotal =708.409 grad(E)=1.644 E(BOND)=153.150 E(ANGL)=112.346 | | E(DIHE)=2.616 E(IMPR)=8.969 E(VDW )=101.844 E(ELEC)=211.144 | | E(HARM)=383.478 E(CDIH)=3.226 E(NCS )=0.000 E(NOE )=4.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2953.856 E(kin)=5871.015 temperature=404.025 | | Etotal =-8824.871 grad(E)=33.093 E(BOND)=2058.857 E(ANGL)=1477.724 | | E(DIHE)=646.144 E(IMPR)=167.951 E(VDW )=732.515 E(ELEC)=-15342.340 | | E(HARM)=1387.003 E(CDIH)=9.257 E(NCS )=0.000 E(NOE )=38.017 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2954.720 E(kin)=5816.795 temperature=400.293 | | Etotal =-8771.515 grad(E)=33.558 E(BOND)=2106.420 E(ANGL)=1531.271 | | E(DIHE)=646.251 E(IMPR)=151.165 E(VDW )=856.061 E(ELEC)=-15486.525 | | E(HARM)=1384.283 E(CDIH)=9.972 E(NCS )=0.000 E(NOE )=29.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.138 E(kin)=73.456 temperature=5.055 | | Etotal =73.311 grad(E)=0.693 E(BOND)=61.913 E(ANGL)=53.518 | | E(DIHE)=2.914 E(IMPR)=8.240 E(VDW )=97.753 E(ELEC)=97.815 | | E(HARM)=16.982 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=5.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3291.879 E(kin)=5659.206 temperature=389.448 | | Etotal =-8951.084 grad(E)=33.060 E(BOND)=2061.007 E(ANGL)=1502.251 | | E(DIHE)=642.762 E(IMPR)=151.721 E(VDW )=829.406 E(ELEC)=-15502.760 | | E(HARM)=1327.969 E(CDIH)=9.842 E(NCS )=0.000 E(NOE )=26.718 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=792.768 E(kin)=276.851 temperature=19.052 | | Etotal =593.697 grad(E)=1.444 E(BOND)=133.961 E(ANGL)=98.946 | | E(DIHE)=3.672 E(IMPR)=8.741 E(VDW )=102.251 E(ELEC)=181.775 | | E(HARM)=315.783 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=4.999 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2980.343 E(kin)=5950.833 temperature=409.517 | | Etotal =-8931.175 grad(E)=32.816 E(BOND)=2007.305 E(ANGL)=1517.634 | | E(DIHE)=652.812 E(IMPR)=151.620 E(VDW )=885.383 E(ELEC)=-15518.904 | | E(HARM)=1339.788 E(CDIH)=5.796 E(NCS )=0.000 E(NOE )=27.391 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2932.068 E(kin)=5820.316 temperature=400.536 | | Etotal =-8752.384 grad(E)=33.561 E(BOND)=2103.568 E(ANGL)=1537.263 | | E(DIHE)=651.069 E(IMPR)=160.126 E(VDW )=831.319 E(ELEC)=-15482.264 | | E(HARM)=1410.032 E(CDIH)=9.694 E(NCS )=0.000 E(NOE )=26.808 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.700 E(kin)=70.796 temperature=4.872 | | Etotal =75.279 grad(E)=0.564 E(BOND)=68.910 E(ANGL)=45.854 | | E(DIHE)=3.605 E(IMPR)=4.664 E(VDW )=43.362 E(ELEC)=78.650 | | E(HARM)=24.887 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=4.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3201.926 E(kin)=5699.483 temperature=392.220 | | Etotal =-8901.409 grad(E)=33.185 E(BOND)=2071.647 E(ANGL)=1511.004 | | E(DIHE)=644.839 E(IMPR)=153.822 E(VDW )=829.884 E(ELEC)=-15497.636 | | E(HARM)=1348.485 E(CDIH)=9.805 E(NCS )=0.000 E(NOE )=26.741 | | 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 200 steps ----------------------- | E(kin)+E(total)=704.083 E(kin)=252.200 temperature=17.356 | | Etotal =522.663 grad(E)=1.300 E(BOND)=122.417 E(ANGL)=89.990 | | E(DIHE)=5.128 E(IMPR)=8.717 E(VDW )=91.171 E(ELEC)=162.502 | | E(HARM)=276.056 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=4.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68534 -4.98889 25.50752 velocity [A/ps] : -0.02650 -0.04360 0.00062 ang. mom. [amu A/ps] : -35076.56262 72095.35641 -95027.90509 kin. ener. [Kcal/mol] : 0.75828 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: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68534 -4.98889 25.50752 velocity [A/ps] : -0.01742 -0.00948 0.00572 ang. mom. [amu A/ps] : 140257.17915 176068.01927-236861.59497 kin. ener. [Kcal/mol] : 0.12404 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68534 -4.98889 25.50752 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)=-3075.591 E(kin)=7195.372 temperature=495.163 | | Etotal =-10270.963 grad(E)=32.354 E(BOND)=2007.305 E(ANGL)=1517.634 | | E(DIHE)=652.812 E(IMPR)=151.620 E(VDW )=885.383 E(ELEC)=-15518.904 | | E(HARM)=0.000 E(CDIH)=5.796 E(NCS )=0.000 E(NOE )=27.391 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=160.254 E(kin)=7088.823 temperature=487.830 | | Etotal =-6928.569 grad(E)=38.434 E(BOND)=2640.513 E(ANGL)=1945.187 | | E(DIHE)=650.304 E(IMPR)=187.114 E(VDW )=723.979 E(ELEC)=-15061.072 | | E(HARM)=1939.704 E(CDIH)=10.823 E(NCS )=0.000 E(NOE )=34.880 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1248.879 E(kin)=6733.879 temperature=463.404 | | Etotal =-7982.758 grad(E)=36.488 E(BOND)=2419.776 E(ANGL)=1772.721 | | E(DIHE)=652.348 E(IMPR)=157.215 E(VDW )=817.706 E(ELEC)=-15296.256 | | E(HARM)=1451.883 E(CDIH)=12.191 E(NCS )=0.000 E(NOE )=29.658 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1081.703 E(kin)=243.990 temperature=16.791 | | Etotal =973.537 grad(E)=1.559 E(BOND)=156.308 E(ANGL)=124.075 | | E(DIHE)=2.630 E(IMPR)=12.870 E(VDW )=88.634 E(ELEC)=164.327 | | E(HARM)=654.384 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=2.610 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=90.612 E(kin)=7209.571 temperature=496.140 | | Etotal =-7118.958 grad(E)=38.410 E(BOND)=2673.404 E(ANGL)=1966.098 | | E(DIHE)=648.668 E(IMPR)=176.152 E(VDW )=838.412 E(ELEC)=-15149.677 | | E(HARM)=1683.792 E(CDIH)=11.954 E(NCS )=0.000 E(NOE )=32.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=150.618 E(kin)=7280.465 temperature=501.018 | | Etotal =-7129.847 grad(E)=38.326 E(BOND)=2647.468 E(ANGL)=1915.355 | | E(DIHE)=647.125 E(IMPR)=177.807 E(VDW )=774.471 E(ELEC)=-15066.063 | | E(HARM)=1727.237 E(CDIH)=13.543 E(NCS )=0.000 E(NOE )=33.210 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.337 E(kin)=80.485 temperature=5.539 | | Etotal =92.736 grad(E)=0.530 E(BOND)=86.533 E(ANGL)=49.570 | | E(DIHE)=1.922 E(IMPR)=3.551 E(VDW )=51.787 E(ELEC)=55.955 | | E(HARM)=78.024 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=5.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-549.130 E(kin)=7007.172 temperature=482.211 | | Etotal =-7556.302 grad(E)=37.407 E(BOND)=2533.622 E(ANGL)=1844.038 | | E(DIHE)=649.737 E(IMPR)=167.511 E(VDW )=796.088 E(ELEC)=-15181.160 | | E(HARM)=1589.560 E(CDIH)=12.867 E(NCS )=0.000 E(NOE )=31.434 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1037.283 E(kin)=328.167 temperature=22.583 | | Etotal =812.435 grad(E)=1.483 E(BOND)=170.062 E(ANGL)=118.373 | | E(DIHE)=3.482 E(IMPR)=13.969 E(VDW )=75.738 E(ELEC)=168.269 | | E(HARM)=485.909 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=4.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=64.540 E(kin)=7149.165 temperature=491.983 | | Etotal =-7084.625 grad(E)=38.699 E(BOND)=2690.871 E(ANGL)=1878.956 | | E(DIHE)=658.781 E(IMPR)=157.573 E(VDW )=846.144 E(ELEC)=-15048.993 | | E(HARM)=1669.677 E(CDIH)=15.974 E(NCS )=0.000 E(NOE )=46.394 | | 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)=67.306 E(kin)=7269.569 temperature=500.268 | | Etotal =-7202.262 grad(E)=38.106 E(BOND)=2626.535 E(ANGL)=1900.991 | | E(DIHE)=649.947 E(IMPR)=160.777 E(VDW )=875.450 E(ELEC)=-15152.548 | | E(HARM)=1691.480 E(CDIH)=12.329 E(NCS )=0.000 E(NOE )=32.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.060 E(kin)=60.118 temperature=4.137 | | Etotal =61.984 grad(E)=0.406 E(BOND)=59.084 E(ANGL)=37.954 | | E(DIHE)=3.412 E(IMPR)=4.585 E(VDW )=27.039 E(ELEC)=62.012 | | E(HARM)=18.038 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=7.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-343.652 E(kin)=7094.638 temperature=488.230 | | Etotal =-7438.289 grad(E)=37.640 E(BOND)=2564.593 E(ANGL)=1863.023 | | E(DIHE)=649.807 E(IMPR)=165.266 E(VDW )=822.542 E(ELEC)=-15171.622 | | E(HARM)=1623.533 E(CDIH)=12.688 E(NCS )=0.000 E(NOE )=31.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=895.520 E(kin)=297.155 temperature=20.449 | | Etotal =684.959 grad(E)=1.277 E(BOND)=149.542 E(ANGL)=102.676 | | E(DIHE)=3.460 E(IMPR)=12.131 E(VDW )=73.942 E(ELEC)=142.619 | | E(HARM)=399.778 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=5.569 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=136.186 E(kin)=7348.703 temperature=505.714 | | Etotal =-7212.517 grad(E)=37.652 E(BOND)=2517.756 E(ANGL)=1855.692 | | E(DIHE)=661.346 E(IMPR)=166.335 E(VDW )=879.143 E(ELEC)=-14994.181 | | E(HARM)=1655.416 E(CDIH)=15.686 E(NCS )=0.000 E(NOE )=30.290 | | 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)=124.826 E(kin)=7257.144 temperature=499.413 | | Etotal =-7132.319 grad(E)=38.171 E(BOND)=2608.828 E(ANGL)=1922.211 | | E(DIHE)=661.802 E(IMPR)=167.053 E(VDW )=781.471 E(ELEC)=-15015.394 | | E(HARM)=1695.490 E(CDIH)=12.966 E(NCS )=0.000 E(NOE )=33.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.712 E(kin)=48.978 temperature=3.371 | | Etotal =49.800 grad(E)=0.383 E(BOND)=88.598 E(ANGL)=40.516 | | E(DIHE)=6.541 E(IMPR)=4.933 E(VDW )=51.103 E(ELEC)=51.708 | | E(HARM)=24.715 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=3.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-226.532 E(kin)=7135.264 temperature=491.026 | | Etotal =-7361.796 grad(E)=37.773 E(BOND)=2575.652 E(ANGL)=1877.820 | | E(DIHE)=652.805 E(IMPR)=165.713 E(VDW )=812.274 E(ELEC)=-15132.565 | | E(HARM)=1641.522 E(CDIH)=12.757 E(NCS )=0.000 E(NOE )=32.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=801.730 E(kin)=267.912 temperature=18.437 | | Etotal =608.317 grad(E)=1.146 E(BOND)=138.208 E(ANGL)=94.731 | | E(DIHE)=6.830 E(IMPR)=10.819 E(VDW )=71.202 E(ELEC)=143.178 | | E(HARM)=347.836 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=5.138 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 velocity [A/ps] : 0.03094 0.07391 0.05623 ang. mom. [amu A/ps] : 119879.39386-119662.69774-358093.63109 kin. ener. [Kcal/mol] : 2.79082 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: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4875 SELRPN: 0 atoms have been selected out of 4875 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 velocity [A/ps] : -0.06828 -0.00673 0.02247 ang. mom. [amu A/ps] : 77474.66115-258494.34232 -10603.43593 kin. ener. [Kcal/mol] : 1.51838 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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 12595 exclusions, 4287 interactions(1-4) and 8308 GB exclusions NBONDS: found 469649 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)=-224.817 E(kin)=7320.424 temperature=503.768 | | Etotal =-7545.241 grad(E)=37.118 E(BOND)=2517.756 E(ANGL)=1855.692 | | E(DIHE)=1984.038 E(IMPR)=166.335 E(VDW )=879.143 E(ELEC)=-14994.181 | | E(HARM)=0.000 E(CDIH)=15.686 E(NCS )=0.000 E(NOE )=30.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-212.616 E(kin)=7194.749 temperature=495.120 | | Etotal =-7407.365 grad(E)=37.372 E(BOND)=2470.698 E(ANGL)=2108.274 | | E(DIHE)=1648.785 E(IMPR)=188.306 E(VDW )=526.379 E(ELEC)=-14401.520 | | E(HARM)=0.000 E(CDIH)=15.445 E(NCS )=0.000 E(NOE )=36.268 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-160.186 E(kin)=7261.208 temperature=499.693 | | Etotal =-7421.393 grad(E)=37.322 E(BOND)=2528.974 E(ANGL)=1994.352 | | E(DIHE)=1813.113 E(IMPR)=181.471 E(VDW )=767.980 E(ELEC)=-14758.938 | | E(HARM)=0.000 E(CDIH)=15.160 E(NCS )=0.000 E(NOE )=36.494 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.371 E(kin)=86.545 temperature=5.956 | | Etotal =100.438 grad(E)=0.284 E(BOND)=74.864 E(ANGL)=51.835 | | E(DIHE)=95.909 E(IMPR)=6.957 E(VDW )=146.839 E(ELEC)=187.682 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=10.466 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-485.537 E(kin)=7223.715 temperature=497.113 | | Etotal =-7709.252 grad(E)=37.739 E(BOND)=2497.480 E(ANGL)=2077.524 | | E(DIHE)=1573.095 E(IMPR)=206.335 E(VDW )=388.540 E(ELEC)=-14500.367 | | E(HARM)=0.000 E(CDIH)=13.005 E(NCS )=0.000 E(NOE )=35.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-308.389 E(kin)=7302.894 temperature=502.562 | | Etotal =-7611.283 grad(E)=37.068 E(BOND)=2480.227 E(ANGL)=2063.420 | | E(DIHE)=1610.284 E(IMPR)=194.350 E(VDW )=419.026 E(ELEC)=-14431.096 | | E(HARM)=0.000 E(CDIH)=15.401 E(NCS )=0.000 E(NOE )=37.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.634 E(kin)=57.141 temperature=3.932 | | Etotal =115.534 grad(E)=0.393 E(BOND)=64.870 E(ANGL)=39.994 | | E(DIHE)=32.152 E(IMPR)=7.437 E(VDW )=41.596 E(ELEC)=54.802 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=4.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-234.287 E(kin)=7282.051 temperature=501.127 | | Etotal =-7516.338 grad(E)=37.195 E(BOND)=2504.601 E(ANGL)=2028.886 | | E(DIHE)=1711.699 E(IMPR)=187.910 E(VDW )=593.503 E(ELEC)=-14595.017 | | E(HARM)=0.000 E(CDIH)=15.280 E(NCS )=0.000 E(NOE )=36.799 | | 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 100 steps ----------------------- | E(kin)+E(total)=109.153 E(kin)=76.237 temperature=5.246 | | Etotal =143.988 grad(E)=0.365 E(BOND)=74.165 E(ANGL)=57.756 | | E(DIHE)=124.101 E(IMPR)=9.660 E(VDW )=205.154 E(ELEC)=214.439 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=8.121 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-615.332 E(kin)=7367.188 temperature=506.986 | | Etotal =-7982.520 grad(E)=36.936 E(BOND)=2377.258 E(ANGL)=2116.400 | | E(DIHE)=1563.092 E(IMPR)=218.922 E(VDW )=495.692 E(ELEC)=-14800.074 | | E(HARM)=0.000 E(CDIH)=11.168 E(NCS )=0.000 E(NOE )=35.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-544.825 E(kin)=7284.544 temperature=501.299 | | Etotal =-7829.370 grad(E)=36.772 E(BOND)=2445.725 E(ANGL)=2085.473 | | E(DIHE)=1579.114 E(IMPR)=208.673 E(VDW )=445.027 E(ELEC)=-14647.421 | | E(HARM)=0.000 E(CDIH)=16.762 E(NCS )=0.000 E(NOE )=37.276 | | 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)=34.269 E(kin)=69.558 temperature=4.787 | | Etotal =84.010 grad(E)=0.569 E(BOND)=52.705 E(ANGL)=55.964 | | E(DIHE)=11.697 E(IMPR)=6.641 E(VDW )=42.914 E(ELEC)=109.055 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=2.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-337.800 E(kin)=7282.882 temperature=501.185 | | Etotal =-7620.682 grad(E)=37.054 E(BOND)=2484.976 E(ANGL)=2047.749 | | E(DIHE)=1667.504 E(IMPR)=194.831 E(VDW )=544.011 E(ELEC)=-14612.485 | | E(HARM)=0.000 E(CDIH)=15.774 E(NCS )=0.000 E(NOE )=36.958 | | 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 150 steps ----------------------- | E(kin)+E(total)=172.523 E(kin)=74.087 temperature=5.098 | | Etotal =194.806 grad(E)=0.486 E(BOND)=73.234 E(ANGL)=63.083 | | E(DIHE)=119.245 E(IMPR)=13.142 E(VDW )=183.225 E(ELEC)=187.698 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=6.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-939.223 E(kin)=7252.776 temperature=499.113 | | Etotal =-8192.000 grad(E)=36.557 E(BOND)=2396.820 E(ANGL)=2119.106 | | E(DIHE)=1554.533 E(IMPR)=226.319 E(VDW )=500.883 E(ELEC)=-15059.064 | | E(HARM)=0.000 E(CDIH)=21.307 E(NCS )=0.000 E(NOE )=48.096 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-796.481 E(kin)=7303.030 temperature=502.571 | | Etotal =-8099.511 grad(E)=36.469 E(BOND)=2416.416 E(ANGL)=2109.142 | | E(DIHE)=1540.903 E(IMPR)=215.356 E(VDW )=486.964 E(ELEC)=-14932.044 | | E(HARM)=0.000 E(CDIH)=15.405 E(NCS )=0.000 E(NOE )=48.347 | | 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)=63.658 E(kin)=69.351 temperature=4.773 | | Etotal =88.977 grad(E)=0.410 E(BOND)=56.466 E(ANGL)=47.625 | | E(DIHE)=8.835 E(IMPR)=8.599 E(VDW )=19.384 E(ELEC)=61.908 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=6.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-452.470 E(kin)=7287.919 temperature=501.531 | | Etotal =-7740.389 grad(E)=36.908 E(BOND)=2467.836 E(ANGL)=2063.097 | | E(DIHE)=1635.854 E(IMPR)=199.962 E(VDW )=529.749 E(ELEC)=-14692.375 | | E(HARM)=0.000 E(CDIH)=15.682 E(NCS )=0.000 E(NOE )=39.805 | | 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 200 steps ----------------------- | E(kin)+E(total)=250.567 E(kin)=73.452 temperature=5.055 | | Etotal =270.981 grad(E)=0.532 E(BOND)=75.504 E(ANGL)=65.256 | | E(DIHE)=117.001 E(IMPR)=15.067 E(VDW )=160.881 E(ELEC)=215.704 | | E(HARM)=0.000 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=8.311 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1131.865 E(kin)=7368.312 temperature=507.064 | | Etotal =-8500.177 grad(E)=35.776 E(BOND)=2391.979 E(ANGL)=1988.879 | | E(DIHE)=1578.473 E(IMPR)=243.654 E(VDW )=581.455 E(ELEC)=-15343.699 | | E(HARM)=0.000 E(CDIH)=19.774 E(NCS )=0.000 E(NOE )=39.307 | | 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)=-1002.657 E(kin)=7290.585 temperature=501.715 | | Etotal =-8293.243 grad(E)=36.257 E(BOND)=2384.381 E(ANGL)=2099.459 | | E(DIHE)=1576.586 E(IMPR)=241.792 E(VDW )=552.226 E(ELEC)=-15193.021 | | E(HARM)=0.000 E(CDIH)=15.997 E(NCS )=0.000 E(NOE )=29.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.597 E(kin)=57.104 temperature=3.930 | | Etotal =93.457 grad(E)=0.397 E(BOND)=53.789 E(ANGL)=47.082 | | E(DIHE)=9.103 E(IMPR)=4.305 E(VDW )=26.165 E(ELEC)=82.660 | | E(HARM)=0.000 E(CDIH)=3.658 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 250 steps ----------------------------- | E(kin)+E(total)=-562.508 E(kin)=7288.452 temperature=501.568 | | Etotal =-7850.960 grad(E)=36.777 E(BOND)=2451.145 E(ANGL)=2070.369 | | E(DIHE)=1624.000 E(IMPR)=208.328 E(VDW )=534.245 E(ELEC)=-14792.504 | | E(HARM)=0.000 E(CDIH)=15.745 E(NCS )=0.000 E(NOE )=37.711 | | 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 250 steps ----------------------- | E(kin)+E(total)=315.231 E(kin)=70.494 temperature=4.851 | | Etotal =330.749 grad(E)=0.571 E(BOND)=79.080 E(ANGL)=63.730 | | E(DIHE)=107.378 E(IMPR)=21.570 E(VDW )=144.651 E(ELEC)=280.522 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=9.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1139.884 E(kin)=7229.605 temperature=497.518 | | Etotal =-8369.489 grad(E)=36.311 E(BOND)=2458.322 E(ANGL)=2154.238 | | E(DIHE)=1574.301 E(IMPR)=231.236 E(VDW )=540.913 E(ELEC)=-15370.948 | | E(HARM)=0.000 E(CDIH)=18.220 E(NCS )=0.000 E(NOE )=24.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1139.075 E(kin)=7263.796 temperature=499.871 | | Etotal =-8402.871 grad(E)=36.131 E(BOND)=2374.213 E(ANGL)=2134.883 | | E(DIHE)=1566.306 E(IMPR)=234.129 E(VDW )=572.325 E(ELEC)=-15341.093 | | E(HARM)=0.000 E(CDIH)=21.996 E(NCS )=0.000 E(NOE )=34.371 | | 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)=16.397 E(kin)=40.694 temperature=2.800 | | Etotal =42.220 grad(E)=0.273 E(BOND)=50.151 E(ANGL)=32.383 | | E(DIHE)=7.936 E(IMPR)=6.183 E(VDW )=12.815 E(ELEC)=31.453 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=4.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-658.602 E(kin)=7284.343 temperature=501.285 | | Etotal =-7942.945 grad(E)=36.670 E(BOND)=2438.323 E(ANGL)=2081.122 | | E(DIHE)=1614.384 E(IMPR)=212.628 E(VDW )=540.592 E(ELEC)=-14883.935 | | E(HARM)=0.000 E(CDIH)=16.787 E(NCS )=0.000 E(NOE )=37.155 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=359.200 E(kin)=67.094 temperature=4.617 | | Etotal =365.740 grad(E)=0.585 E(BOND)=80.328 E(ANGL)=64.323 | | E(DIHE)=100.405 E(IMPR)=22.058 E(VDW )=132.911 E(ELEC)=327.934 | | E(HARM)=0.000 E(CDIH)=4.811 E(NCS )=0.000 E(NOE )=8.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1444.322 E(kin)=7308.367 temperature=502.938 | | Etotal =-8752.689 grad(E)=35.459 E(BOND)=2302.918 E(ANGL)=2073.941 | | E(DIHE)=1519.452 E(IMPR)=231.664 E(VDW )=452.221 E(ELEC)=-15388.931 | | E(HARM)=0.000 E(CDIH)=16.748 E(NCS )=0.000 E(NOE )=39.299 | | 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)=-1268.639 E(kin)=7303.740 temperature=502.620 | | Etotal =-8572.380 grad(E)=35.962 E(BOND)=2352.151 E(ANGL)=2113.806 | | E(DIHE)=1526.715 E(IMPR)=235.948 E(VDW )=481.666 E(ELEC)=-15335.600 | | E(HARM)=0.000 E(CDIH)=19.540 E(NCS )=0.000 E(NOE )=33.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.858 E(kin)=38.617 temperature=2.657 | | Etotal =102.495 grad(E)=0.252 E(BOND)=43.956 E(ANGL)=45.305 | | E(DIHE)=19.491 E(IMPR)=8.558 E(VDW )=34.978 E(ELEC)=27.177 | | E(HARM)=0.000 E(CDIH)=6.086 E(NCS )=0.000 E(NOE )=3.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-745.750 E(kin)=7287.114 temperature=501.476 | | Etotal =-8032.864 grad(E)=36.569 E(BOND)=2426.012 E(ANGL)=2085.791 | | E(DIHE)=1601.860 E(IMPR)=215.960 E(VDW )=532.174 E(ELEC)=-14948.459 | | E(HARM)=0.000 E(CDIH)=17.180 E(NCS )=0.000 E(NOE )=36.618 | | 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 350 steps ----------------------- | E(kin)+E(total)=396.629 E(kin)=64.169 temperature=4.416 | | Etotal =405.796 grad(E)=0.603 E(BOND)=81.952 E(ANGL)=63.011 | | E(DIHE)=98.165 E(IMPR)=22.228 E(VDW )=125.466 E(ELEC)=342.437 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=8.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1383.663 E(kin)=7178.545 temperature=494.005 | | Etotal =-8562.209 grad(E)=36.039 E(BOND)=2376.131 E(ANGL)=2069.687 | | E(DIHE)=1533.442 E(IMPR)=254.324 E(VDW )=593.466 E(ELEC)=-15443.241 | | E(HARM)=0.000 E(CDIH)=23.857 E(NCS )=0.000 E(NOE )=30.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1443.996 E(kin)=7256.252 temperature=499.352 | | Etotal =-8700.248 grad(E)=35.771 E(BOND)=2329.238 E(ANGL)=2058.383 | | E(DIHE)=1531.813 E(IMPR)=247.184 E(VDW )=549.596 E(ELEC)=-15473.989 | | E(HARM)=0.000 E(CDIH)=19.488 E(NCS )=0.000 E(NOE )=38.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.751 E(kin)=43.260 temperature=2.977 | | Etotal =51.818 grad(E)=0.292 E(BOND)=43.311 E(ANGL)=30.462 | | E(DIHE)=5.710 E(IMPR)=8.392 E(VDW )=52.511 E(ELEC)=65.730 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=5.962 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-833.031 E(kin)=7283.256 temperature=501.210 | | Etotal =-8116.287 grad(E)=36.469 E(BOND)=2413.916 E(ANGL)=2082.365 | | E(DIHE)=1593.104 E(IMPR)=219.863 E(VDW )=534.351 E(ELEC)=-15014.150 | | E(HARM)=0.000 E(CDIH)=17.469 E(NCS )=0.000 E(NOE )=36.795 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=437.043 E(kin)=62.778 temperature=4.320 | | Etotal =439.474 grad(E)=0.631 E(BOND)=84.471 E(ANGL)=60.599 | | E(DIHE)=94.724 E(IMPR)=23.404 E(VDW )=118.962 E(ELEC)=365.175 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=8.192 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 514808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1692.048 E(kin)=7277.958 temperature=500.846 | | Etotal =-8970.005 grad(E)=35.584 E(BOND)=2353.523 E(ANGL)=2019.638 | | E(DIHE)=1515.113 E(IMPR)=230.511 E(VDW )=533.287 E(ELEC)=-15675.268 | | E(HARM)=0.000 E(CDIH)=21.966 E(NCS )=0.000 E(NOE )=31.226 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1512.695 E(kin)=7306.896 temperature=502.837 | | Etotal =-8819.591 grad(E)=35.641 E(BOND)=2329.984 E(ANGL)=2016.126 | | E(DIHE)=1514.190 E(IMPR)=243.242 E(VDW )=627.619 E(ELEC)=-15608.390 | | E(HARM)=0.000 E(CDIH)=23.646 E(NCS )=0.000 E(NOE )=33.993 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.979 E(kin)=40.582 temperature=2.793 | | Etotal =108.119 grad(E)=0.253 E(BOND)=42.730 E(ANGL)=33.629 | | E(DIHE)=9.452 E(IMPR)=9.050 E(VDW )=56.204 E(ELEC)=51.745 | | E(HARM)=0.000 E(CDIH)=4.796 E(NCS )=0.000 E(NOE )=7.794 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-908.549 E(kin)=7285.883 temperature=501.391 | | Etotal =-8194.432 grad(E)=36.377 E(BOND)=2404.590 E(ANGL)=2075.005 | | E(DIHE)=1584.336 E(IMPR)=222.460 E(VDW )=544.714 E(ELEC)=-15080.177 | | E(HARM)=0.000 E(CDIH)=18.155 E(NCS )=0.000 E(NOE )=36.484 | | 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 450 steps ----------------------- | E(kin)+E(total)=465.199 E(kin)=61.166 temperature=4.209 | | Etotal =470.988 grad(E)=0.655 E(BOND)=85.095 E(ANGL)=61.832 | | E(DIHE)=92.739 E(IMPR)=23.452 E(VDW )=117.429 E(ELEC)=392.058 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=8.196 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 522944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1765.903 E(kin)=7174.549 temperature=493.730 | | Etotal =-8940.452 grad(E)=35.326 E(BOND)=2350.028 E(ANGL)=2157.184 | | E(DIHE)=1497.432 E(IMPR)=261.509 E(VDW )=535.026 E(ELEC)=-15793.005 | | E(HARM)=0.000 E(CDIH)=17.154 E(NCS )=0.000 E(NOE )=34.219 | | 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)=-1737.525 E(kin)=7271.142 temperature=500.377 | | Etotal =-9008.667 grad(E)=35.333 E(BOND)=2296.227 E(ANGL)=2065.902 | | E(DIHE)=1495.551 E(IMPR)=240.739 E(VDW )=539.690 E(ELEC)=-15703.194 | | E(HARM)=0.000 E(CDIH)=19.485 E(NCS )=0.000 E(NOE )=36.933 | | 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)=29.560 E(kin)=42.890 temperature=2.952 | | Etotal =49.378 grad(E)=0.316 E(BOND)=54.880 E(ANGL)=40.280 | | E(DIHE)=8.116 E(IMPR)=10.673 E(VDW )=9.732 E(ELEC)=53.941 | | E(HARM)=0.000 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=6.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-991.447 E(kin)=7284.409 temperature=501.290 | | Etotal =-8275.856 grad(E)=36.272 E(BOND)=2393.754 E(ANGL)=2074.095 | | E(DIHE)=1575.458 E(IMPR)=224.288 E(VDW )=544.212 E(ELEC)=-15142.479 | | E(HARM)=0.000 E(CDIH)=18.288 E(NCS )=0.000 E(NOE )=36.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=506.660 E(kin)=59.755 temperature=4.112 | | Etotal =509.469 grad(E)=0.703 E(BOND)=88.742 E(ANGL)=60.088 | | E(DIHE)=91.960 E(IMPR)=23.161 E(VDW )=111.456 E(ELEC)=416.609 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=8.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1705.641 E(kin)=7264.354 temperature=499.910 | | Etotal =-8969.995 grad(E)=35.499 E(BOND)=2346.839 E(ANGL)=2072.400 | | E(DIHE)=1514.998 E(IMPR)=238.210 E(VDW )=614.805 E(ELEC)=-15830.887 | | E(HARM)=0.000 E(CDIH)=29.669 E(NCS )=0.000 E(NOE )=43.970 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1707.292 E(kin)=7260.564 temperature=499.649 | | Etotal =-8967.856 grad(E)=35.379 E(BOND)=2302.861 E(ANGL)=2082.964 | | E(DIHE)=1505.738 E(IMPR)=242.748 E(VDW )=567.580 E(ELEC)=-15727.708 | | E(HARM)=0.000 E(CDIH)=22.066 E(NCS )=0.000 E(NOE )=35.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.140 E(kin)=46.433 temperature=3.195 | | Etotal =46.773 grad(E)=0.225 E(BOND)=54.670 E(ANGL)=37.460 | | E(DIHE)=8.893 E(IMPR)=7.492 E(VDW )=36.446 E(ELEC)=51.425 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=3.330 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1056.524 E(kin)=7282.241 temperature=501.141 | | Etotal =-8338.765 grad(E)=36.191 E(BOND)=2385.491 E(ANGL)=2074.901 | | E(DIHE)=1569.119 E(IMPR)=225.966 E(VDW )=546.336 E(ELEC)=-15195.681 | | E(HARM)=0.000 E(CDIH)=18.631 E(NCS )=0.000 E(NOE )=36.471 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=525.143 E(kin)=59.068 temperature=4.065 | | Etotal =525.107 grad(E)=0.721 E(BOND)=90.076 E(ANGL)=58.450 | | E(DIHE)=89.982 E(IMPR)=22.824 E(VDW )=107.047 E(ELEC)=431.660 | | E(HARM)=0.000 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=7.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1786.669 E(kin)=7275.581 temperature=500.682 | | Etotal =-9062.249 grad(E)=35.107 E(BOND)=2270.051 E(ANGL)=2111.102 | | E(DIHE)=1486.479 E(IMPR)=232.231 E(VDW )=466.293 E(ELEC)=-15688.007 | | E(HARM)=0.000 E(CDIH)=20.048 E(NCS )=0.000 E(NOE )=39.553 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1754.481 E(kin)=7275.048 temperature=500.646 | | Etotal =-9029.530 grad(E)=35.350 E(BOND)=2286.848 E(ANGL)=2044.661 | | E(DIHE)=1518.796 E(IMPR)=238.586 E(VDW )=538.327 E(ELEC)=-15723.681 | | E(HARM)=0.000 E(CDIH)=22.931 E(NCS )=0.000 E(NOE )=44.003 | | 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)=33.029 E(kin)=48.539 temperature=3.340 | | Etotal =52.751 grad(E)=0.261 E(BOND)=46.767 E(ANGL)=31.471 | | E(DIHE)=16.774 E(IMPR)=4.966 E(VDW )=37.767 E(ELEC)=36.569 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=3.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1114.687 E(kin)=7281.642 temperature=501.099 | | Etotal =-8396.329 grad(E)=36.121 E(BOND)=2377.270 E(ANGL)=2072.381 | | E(DIHE)=1564.926 E(IMPR)=227.018 E(VDW )=545.669 E(ELEC)=-15239.681 | | E(HARM)=0.000 E(CDIH)=18.990 E(NCS )=0.000 E(NOE )=37.099 | | 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 600 steps ----------------------- | E(kin)+E(total)=538.607 E(kin)=58.298 temperature=4.012 | | Etotal =537.996 grad(E)=0.732 E(BOND)=91.450 E(ANGL)=57.307 | | E(DIHE)=87.401 E(IMPR)=22.175 E(VDW )=103.091 E(ELEC)=438.418 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=7.758 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 544305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1829.561 E(kin)=7299.738 temperature=502.345 | | Etotal =-9129.299 grad(E)=35.402 E(BOND)=2275.246 E(ANGL)=2053.659 | | E(DIHE)=1523.100 E(IMPR)=245.628 E(VDW )=484.849 E(ELEC)=-15759.125 | | E(HARM)=0.000 E(CDIH)=14.466 E(NCS )=0.000 E(NOE )=32.878 | | 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)=-1828.846 E(kin)=7272.920 temperature=500.499 | | Etotal =-9101.767 grad(E)=35.296 E(BOND)=2279.331 E(ANGL)=2061.981 | | E(DIHE)=1499.276 E(IMPR)=240.914 E(VDW )=470.189 E(ELEC)=-15710.440 | | E(HARM)=0.000 E(CDIH)=23.780 E(NCS )=0.000 E(NOE )=33.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.312 E(kin)=38.418 temperature=2.644 | | Etotal =42.743 grad(E)=0.322 E(BOND)=46.912 E(ANGL)=29.997 | | E(DIHE)=8.462 E(IMPR)=9.356 E(VDW )=13.227 E(ELEC)=38.621 | | E(HARM)=0.000 E(CDIH)=6.403 E(NCS )=0.000 E(NOE )=4.359 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1169.622 E(kin)=7280.971 temperature=501.053 | | Etotal =-8450.593 grad(E)=36.058 E(BOND)=2369.737 E(ANGL)=2071.581 | | E(DIHE)=1559.876 E(IMPR)=228.087 E(VDW )=539.863 E(ELEC)=-15275.893 | | E(HARM)=0.000 E(CDIH)=19.358 E(NCS )=0.000 E(NOE )=36.799 | | 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 650 steps ----------------------- | E(kin)+E(total)=551.407 E(kin)=57.062 temperature=3.927 | | Etotal =550.138 grad(E)=0.742 E(BOND)=92.575 E(ANGL)=55.753 | | E(DIHE)=85.807 E(IMPR)=21.780 E(VDW )=101.135 E(ELEC)=439.631 | | E(HARM)=0.000 E(CDIH)=5.660 E(NCS )=0.000 E(NOE )=7.622 | | 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 549973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1972.462 E(kin)=7258.359 temperature=499.497 | | Etotal =-9230.821 grad(E)=35.204 E(BOND)=2287.473 E(ANGL)=2002.857 | | E(DIHE)=1482.763 E(IMPR)=229.926 E(VDW )=341.492 E(ELEC)=-15620.944 | | E(HARM)=0.000 E(CDIH)=13.222 E(NCS )=0.000 E(NOE )=32.391 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1895.419 E(kin)=7282.950 temperature=501.189 | | Etotal =-9178.369 grad(E)=35.153 E(BOND)=2272.084 E(ANGL)=2024.735 | | E(DIHE)=1501.566 E(IMPR)=242.893 E(VDW )=473.702 E(ELEC)=-15748.797 | | E(HARM)=0.000 E(CDIH)=19.319 E(NCS )=0.000 E(NOE )=36.128 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.509 E(kin)=34.588 temperature=2.380 | | Etotal =55.158 grad(E)=0.211 E(BOND)=42.284 E(ANGL)=26.576 | | E(DIHE)=10.397 E(IMPR)=7.894 E(VDW )=72.888 E(ELEC)=58.560 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=7.476 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1221.465 E(kin)=7281.112 temperature=501.063 | | Etotal =-8502.577 grad(E)=35.993 E(BOND)=2362.761 E(ANGL)=2068.235 | | E(DIHE)=1555.711 E(IMPR)=229.145 E(VDW )=535.137 E(ELEC)=-15309.672 | | E(HARM)=0.000 E(CDIH)=19.355 E(NCS )=0.000 E(NOE )=36.751 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=563.373 E(kin)=55.761 temperature=3.837 | | Etotal =562.478 grad(E)=0.755 E(BOND)=93.371 E(ANGL)=55.519 | | E(DIHE)=84.084 E(IMPR)=21.435 E(VDW )=100.834 E(ELEC)=441.076 | | E(HARM)=0.000 E(CDIH)=5.649 E(NCS )=0.000 E(NOE )=7.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1980.106 E(kin)=7343.253 temperature=505.339 | | Etotal =-9323.359 grad(E)=34.611 E(BOND)=2229.586 E(ANGL)=1927.348 | | E(DIHE)=1481.005 E(IMPR)=240.832 E(VDW )=456.981 E(ELEC)=-15705.977 | | E(HARM)=0.000 E(CDIH)=20.610 E(NCS )=0.000 E(NOE )=26.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1983.611 E(kin)=7267.148 temperature=500.102 | | Etotal =-9250.760 grad(E)=34.995 E(BOND)=2252.047 E(ANGL)=2009.339 | | E(DIHE)=1476.580 E(IMPR)=228.520 E(VDW )=430.663 E(ELEC)=-15700.516 | | E(HARM)=0.000 E(CDIH)=19.898 E(NCS )=0.000 E(NOE )=32.709 | | 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)=15.044 E(kin)=44.732 temperature=3.078 | | Etotal =44.955 grad(E)=0.266 E(BOND)=45.807 E(ANGL)=44.503 | | E(DIHE)=5.057 E(IMPR)=6.742 E(VDW )=44.010 E(ELEC)=41.792 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=8.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1272.274 E(kin)=7280.181 temperature=500.999 | | Etotal =-8552.456 grad(E)=35.927 E(BOND)=2355.381 E(ANGL)=2064.308 | | E(DIHE)=1550.435 E(IMPR)=229.103 E(VDW )=528.172 E(ELEC)=-15335.729 | | E(HARM)=0.000 E(CDIH)=19.392 E(NCS )=0.000 E(NOE )=36.482 | | 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 750 steps ----------------------- | E(kin)+E(total)=576.531 E(kin)=55.204 temperature=3.799 | | Etotal =574.678 grad(E)=0.773 E(BOND)=95.077 E(ANGL)=56.787 | | E(DIHE)=83.607 E(IMPR)=20.782 E(VDW )=101.479 E(ELEC)=437.264 | | E(HARM)=0.000 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=7.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1904.042 E(kin)=7229.316 temperature=497.498 | | Etotal =-9133.358 grad(E)=34.915 E(BOND)=2290.296 E(ANGL)=1972.333 | | E(DIHE)=1496.384 E(IMPR)=221.070 E(VDW )=445.803 E(ELEC)=-15621.936 | | E(HARM)=0.000 E(CDIH)=20.233 E(NCS )=0.000 E(NOE )=42.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1932.517 E(kin)=7253.941 temperature=499.193 | | Etotal =-9186.458 grad(E)=35.070 E(BOND)=2251.696 E(ANGL)=1992.867 | | E(DIHE)=1491.524 E(IMPR)=236.683 E(VDW )=401.303 E(ELEC)=-15606.893 | | E(HARM)=0.000 E(CDIH)=19.941 E(NCS )=0.000 E(NOE )=26.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.284 E(kin)=40.392 temperature=2.780 | | Etotal =45.411 grad(E)=0.258 E(BOND)=48.342 E(ANGL)=40.405 | | E(DIHE)=10.884 E(IMPR)=6.699 E(VDW )=35.653 E(ELEC)=51.603 | | E(HARM)=0.000 E(CDIH)=5.667 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1313.540 E(kin)=7278.541 temperature=500.886 | | Etotal =-8592.081 grad(E)=35.873 E(BOND)=2348.900 E(ANGL)=2059.843 | | E(DIHE)=1546.753 E(IMPR)=229.577 E(VDW )=520.243 E(ELEC)=-15352.676 | | E(HARM)=0.000 E(CDIH)=19.426 E(NCS )=0.000 E(NOE )=35.853 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=580.694 E(kin)=54.766 temperature=3.769 | | Etotal =577.317 grad(E)=0.780 E(BOND)=96.180 E(ANGL)=58.517 | | E(DIHE)=82.243 E(IMPR)=20.275 E(VDW )=103.329 E(ELEC)=428.631 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=8.190 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1817.965 E(kin)=7291.965 temperature=501.810 | | Etotal =-9109.930 grad(E)=35.349 E(BOND)=2290.036 E(ANGL)=2016.330 | | E(DIHE)=1496.082 E(IMPR)=234.611 E(VDW )=352.540 E(ELEC)=-15548.246 | | E(HARM)=0.000 E(CDIH)=16.548 E(NCS )=0.000 E(NOE )=32.169 | | 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)=-1844.464 E(kin)=7257.029 temperature=499.406 | | Etotal =-9101.493 grad(E)=35.215 E(BOND)=2267.251 E(ANGL)=2044.819 | | E(DIHE)=1490.738 E(IMPR)=239.665 E(VDW )=372.263 E(ELEC)=-15571.180 | | E(HARM)=0.000 E(CDIH)=18.780 E(NCS )=0.000 E(NOE )=36.171 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.816 E(kin)=59.528 temperature=4.097 | | Etotal =76.841 grad(E)=0.278 E(BOND)=48.694 E(ANGL)=49.704 | | E(DIHE)=11.622 E(IMPR)=8.144 E(VDW )=33.600 E(ELEC)=51.962 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=5.392 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1344.770 E(kin)=7277.276 temperature=500.799 | | Etotal =-8622.046 grad(E)=35.834 E(BOND)=2344.097 E(ANGL)=2058.959 | | E(DIHE)=1543.458 E(IMPR)=230.170 E(VDW )=511.538 E(ELEC)=-15365.529 | | E(HARM)=0.000 E(CDIH)=19.388 E(NCS )=0.000 E(NOE )=35.872 | | 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 850 steps ----------------------- | E(kin)+E(total)=577.211 E(kin)=55.290 temperature=3.805 | | Etotal =573.065 grad(E)=0.775 E(BOND)=95.995 E(ANGL)=58.144 | | E(DIHE)=80.918 E(IMPR)=19.911 E(VDW )=106.431 E(ELEC)=419.189 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=8.053 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1907.302 E(kin)=7242.330 temperature=498.394 | | Etotal =-9149.632 grad(E)=35.296 E(BOND)=2207.060 E(ANGL)=2076.910 | | E(DIHE)=1499.875 E(IMPR)=222.617 E(VDW )=322.997 E(ELEC)=-15524.046 | | E(HARM)=0.000 E(CDIH)=14.475 E(NCS )=0.000 E(NOE )=30.481 | | 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)=-1930.621 E(kin)=7275.357 temperature=500.667 | | Etotal =-9205.978 grad(E)=35.162 E(BOND)=2260.507 E(ANGL)=2025.103 | | E(DIHE)=1501.742 E(IMPR)=223.404 E(VDW )=368.814 E(ELEC)=-15635.852 | | E(HARM)=0.000 E(CDIH)=17.477 E(NCS )=0.000 E(NOE )=32.828 | | 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)=40.327 E(kin)=46.337 temperature=3.189 | | Etotal =44.678 grad(E)=0.221 E(BOND)=43.367 E(ANGL)=36.995 | | E(DIHE)=5.155 E(IMPR)=4.486 E(VDW )=20.097 E(ELEC)=44.383 | | E(HARM)=0.000 E(CDIH)=3.223 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1377.318 E(kin)=7277.169 temperature=500.792 | | Etotal =-8654.487 grad(E)=35.797 E(BOND)=2339.453 E(ANGL)=2057.079 | | E(DIHE)=1541.141 E(IMPR)=229.794 E(VDW )=503.609 E(ELEC)=-15380.547 | | E(HARM)=0.000 E(CDIH)=19.282 E(NCS )=0.000 E(NOE )=35.703 | | 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 900 steps ----------------------- | E(kin)+E(total)=576.855 E(kin)=54.833 temperature=3.773 | | Etotal =572.853 grad(E)=0.771 E(BOND)=95.782 E(ANGL)=57.698 | | E(DIHE)=79.226 E(IMPR)=19.440 E(VDW )=108.579 E(ELEC)=412.190 | | E(HARM)=0.000 E(CDIH)=5.486 E(NCS )=0.000 E(NOE )=7.939 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1917.710 E(kin)=7301.763 temperature=502.484 | | Etotal =-9219.474 grad(E)=35.209 E(BOND)=2218.468 E(ANGL)=2028.483 | | E(DIHE)=1480.748 E(IMPR)=234.966 E(VDW )=429.489 E(ELEC)=-15659.460 | | E(HARM)=0.000 E(CDIH)=17.144 E(NCS )=0.000 E(NOE )=30.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1936.867 E(kin)=7268.589 temperature=500.201 | | Etotal =-9205.456 grad(E)=35.129 E(BOND)=2258.058 E(ANGL)=2025.476 | | E(DIHE)=1484.431 E(IMPR)=228.233 E(VDW )=344.276 E(ELEC)=-15598.983 | | E(HARM)=0.000 E(CDIH)=17.585 E(NCS )=0.000 E(NOE )=35.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.189 E(kin)=41.609 temperature=2.863 | | Etotal =41.749 grad(E)=0.189 E(BOND)=37.641 E(ANGL)=36.231 | | E(DIHE)=7.749 E(IMPR)=8.921 E(VDW )=45.592 E(ELEC)=52.488 | | E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=6.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1406.768 E(kin)=7276.718 temperature=500.760 | | Etotal =-8683.485 grad(E)=35.762 E(BOND)=2335.169 E(ANGL)=2055.415 | | E(DIHE)=1538.156 E(IMPR)=229.712 E(VDW )=495.223 E(ELEC)=-15392.044 | | E(HARM)=0.000 E(CDIH)=19.192 E(NCS )=0.000 E(NOE )=35.690 | | 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 950 steps ----------------------- | E(kin)+E(total)=575.226 E(kin)=54.251 temperature=3.733 | | Etotal =571.066 grad(E)=0.766 E(BOND)=95.374 E(ANGL)=57.208 | | E(DIHE)=78.166 E(IMPR)=19.035 E(VDW )=112.001 E(ELEC)=404.330 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=7.875 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2010.930 E(kin)=7296.254 temperature=502.105 | | Etotal =-9307.185 grad(E)=35.366 E(BOND)=2258.399 E(ANGL)=1973.276 | | E(DIHE)=1468.283 E(IMPR)=221.579 E(VDW )=386.609 E(ELEC)=-15663.380 | | E(HARM)=0.000 E(CDIH)=16.387 E(NCS )=0.000 E(NOE )=31.662 | | 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)=-1984.443 E(kin)=7278.078 temperature=500.854 | | Etotal =-9262.521 grad(E)=35.165 E(BOND)=2258.193 E(ANGL)=1988.877 | | E(DIHE)=1480.957 E(IMPR)=229.683 E(VDW )=362.685 E(ELEC)=-15633.601 | | E(HARM)=0.000 E(CDIH)=17.682 E(NCS )=0.000 E(NOE )=33.004 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.638 E(kin)=51.832 temperature=3.567 | | Etotal =64.735 grad(E)=0.372 E(BOND)=44.927 E(ANGL)=37.126 | | E(DIHE)=13.858 E(IMPR)=4.456 E(VDW )=50.857 E(ELEC)=60.621 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=2.948 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1435.651 E(kin)=7276.786 temperature=500.765 | | Etotal =-8712.437 grad(E)=35.732 E(BOND)=2331.321 E(ANGL)=2052.088 | | E(DIHE)=1535.296 E(IMPR)=229.711 E(VDW )=488.596 E(ELEC)=-15404.122 | | E(HARM)=0.000 E(CDIH)=19.117 E(NCS )=0.000 E(NOE )=35.556 | | 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 1000 steps ----------------------- | E(kin)+E(total)=574.710 E(kin)=54.133 temperature=3.725 | | Etotal =570.917 grad(E)=0.762 E(BOND)=94.993 E(ANGL)=58.209 | | E(DIHE)=77.262 E(IMPR)=18.580 E(VDW )=113.493 E(ELEC)=397.824 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=7.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2049.880 E(kin)=7293.479 temperature=501.914 | | Etotal =-9343.359 grad(E)=35.049 E(BOND)=2214.798 E(ANGL)=1990.452 | | E(DIHE)=1487.312 E(IMPR)=221.111 E(VDW )=394.516 E(ELEC)=-15724.227 | | E(HARM)=0.000 E(CDIH)=19.075 E(NCS )=0.000 E(NOE )=53.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2005.493 E(kin)=7269.401 temperature=500.257 | | Etotal =-9274.893 grad(E)=35.176 E(BOND)=2264.126 E(ANGL)=1994.424 | | E(DIHE)=1486.946 E(IMPR)=223.487 E(VDW )=383.906 E(ELEC)=-15673.953 | | E(HARM)=0.000 E(CDIH)=16.518 E(NCS )=0.000 E(NOE )=29.653 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.773 E(kin)=47.655 temperature=3.279 | | Etotal =55.782 grad(E)=0.286 E(BOND)=46.253 E(ANGL)=31.752 | | E(DIHE)=9.034 E(IMPR)=6.055 E(VDW )=19.423 E(ELEC)=62.553 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=7.124 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1462.787 E(kin)=7276.434 temperature=500.741 | | Etotal =-8739.221 grad(E)=35.706 E(BOND)=2328.121 E(ANGL)=2049.342 | | E(DIHE)=1532.994 E(IMPR)=229.414 E(VDW )=483.611 E(ELEC)=-15416.971 | | E(HARM)=0.000 E(CDIH)=18.993 E(NCS )=0.000 E(NOE )=35.275 | | 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 1050 steps ----------------------- | E(kin)+E(total)=573.877 E(kin)=53.866 temperature=3.707 | | Etotal =570.018 grad(E)=0.756 E(BOND)=94.344 E(ANGL)=58.530 | | E(DIHE)=76.126 E(IMPR)=18.229 E(VDW )=113.059 E(ELEC)=392.703 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=7.800 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2039.200 E(kin)=7229.940 temperature=497.541 | | Etotal =-9269.140 grad(E)=35.240 E(BOND)=2235.446 E(ANGL)=2028.862 | | E(DIHE)=1486.607 E(IMPR)=231.070 E(VDW )=379.696 E(ELEC)=-15684.169 | | E(HARM)=0.000 E(CDIH)=14.848 E(NCS )=0.000 E(NOE )=38.500 | | 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)=-2039.122 E(kin)=7263.608 temperature=499.858 | | Etotal =-9302.731 grad(E)=35.113 E(BOND)=2258.735 E(ANGL)=2010.073 | | E(DIHE)=1476.222 E(IMPR)=230.806 E(VDW )=356.889 E(ELEC)=-15684.286 | | E(HARM)=0.000 E(CDIH)=18.884 E(NCS )=0.000 E(NOE )=29.945 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.545 E(kin)=39.474 temperature=2.716 | | Etotal =42.456 grad(E)=0.261 E(BOND)=44.475 E(ANGL)=43.136 | | E(DIHE)=6.263 E(IMPR)=8.578 E(VDW )=16.390 E(ELEC)=34.144 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=9.034 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1488.984 E(kin)=7275.851 temperature=500.701 | | Etotal =-8764.835 grad(E)=35.679 E(BOND)=2324.967 E(ANGL)=2047.557 | | E(DIHE)=1530.413 E(IMPR)=229.477 E(VDW )=477.851 E(ELEC)=-15429.122 | | E(HARM)=0.000 E(CDIH)=18.988 E(NCS )=0.000 E(NOE )=35.032 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=573.406 E(kin)=53.363 temperature=3.672 | | Etotal =569.220 grad(E)=0.751 E(BOND)=93.781 E(ANGL)=58.494 | | E(DIHE)=75.321 E(IMPR)=17.906 E(VDW )=113.624 E(ELEC)=387.762 | | E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=7.939 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2123.048 E(kin)=7188.912 temperature=494.718 | | Etotal =-9311.960 grad(E)=35.012 E(BOND)=2229.198 E(ANGL)=2016.012 | | E(DIHE)=1492.520 E(IMPR)=226.318 E(VDW )=303.446 E(ELEC)=-15619.267 | | E(HARM)=0.000 E(CDIH)=14.828 E(NCS )=0.000 E(NOE )=24.985 | | 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)=-2006.899 E(kin)=7274.605 temperature=500.615 | | Etotal =-9281.504 grad(E)=35.101 E(BOND)=2265.051 E(ANGL)=2015.178 | | E(DIHE)=1485.840 E(IMPR)=222.693 E(VDW )=346.591 E(ELEC)=-15666.553 | | E(HARM)=0.000 E(CDIH)=18.600 E(NCS )=0.000 E(NOE )=31.097 | | 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)=61.051 E(kin)=57.758 temperature=3.975 | | Etotal =86.542 grad(E)=0.288 E(BOND)=40.545 E(ANGL)=46.445 | | E(DIHE)=7.194 E(IMPR)=8.411 E(VDW )=35.234 E(ELEC)=33.987 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=5.325 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1511.502 E(kin)=7275.797 temperature=500.697 | | Etotal =-8787.299 grad(E)=35.653 E(BOND)=2322.362 E(ANGL)=2046.150 | | E(DIHE)=1528.475 E(IMPR)=229.183 E(VDW )=472.144 E(ELEC)=-15439.445 | | E(HARM)=0.000 E(CDIH)=18.971 E(NCS )=0.000 E(NOE )=34.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=570.804 E(kin)=53.562 temperature=3.686 | | Etotal =566.878 grad(E)=0.746 E(BOND)=92.916 E(ANGL)=58.397 | | E(DIHE)=74.240 E(IMPR)=17.654 E(VDW )=114.540 E(ELEC)=382.383 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=7.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2017.495 E(kin)=7211.515 temperature=496.273 | | Etotal =-9229.010 grad(E)=35.570 E(BOND)=2288.270 E(ANGL)=2061.706 | | E(DIHE)=1470.850 E(IMPR)=237.756 E(VDW )=270.167 E(ELEC)=-15594.132 | | E(HARM)=0.000 E(CDIH)=14.415 E(NCS )=0.000 E(NOE )=21.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2079.176 E(kin)=7254.840 temperature=499.255 | | Etotal =-9334.016 grad(E)=35.029 E(BOND)=2256.545 E(ANGL)=2016.558 | | E(DIHE)=1484.751 E(IMPR)=233.868 E(VDW )=298.471 E(ELEC)=-15673.800 | | E(HARM)=0.000 E(CDIH)=18.505 E(NCS )=0.000 E(NOE )=31.085 | | 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 50 steps ----------------------- | E(kin)+E(total)=37.395 E(kin)=44.742 temperature=3.079 | | Etotal =58.977 grad(E)=0.284 E(BOND)=43.327 E(ANGL)=34.434 | | E(DIHE)=9.164 E(IMPR)=7.018 E(VDW )=24.195 E(ELEC)=49.673 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=6.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1535.155 E(kin)=7274.924 temperature=500.637 | | Etotal =-8810.079 grad(E)=35.627 E(BOND)=2319.620 E(ANGL)=2044.917 | | E(DIHE)=1526.653 E(IMPR)=229.378 E(VDW )=464.907 E(ELEC)=-15449.209 | | E(HARM)=0.000 E(CDIH)=18.952 E(NCS )=0.000 E(NOE )=34.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=570.234 E(kin)=53.388 temperature=3.674 | | Etotal =565.722 grad(E)=0.743 E(BOND)=92.330 E(ANGL)=57.900 | | E(DIHE)=73.224 E(IMPR)=17.367 E(VDW )=117.480 E(ELEC)=377.386 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=7.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2020.965 E(kin)=7276.101 temperature=500.718 | | Etotal =-9297.066 grad(E)=35.337 E(BOND)=2325.782 E(ANGL)=2031.418 | | E(DIHE)=1476.587 E(IMPR)=220.890 E(VDW )=285.268 E(ELEC)=-15677.622 | | E(HARM)=0.000 E(CDIH)=9.514 E(NCS )=0.000 E(NOE )=31.097 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2007.998 E(kin)=7267.486 temperature=500.125 | | Etotal =-9275.484 grad(E)=35.100 E(BOND)=2253.555 E(ANGL)=2044.030 | | E(DIHE)=1482.426 E(IMPR)=229.140 E(VDW )=232.415 E(ELEC)=-15558.445 | | E(HARM)=0.000 E(CDIH)=17.423 E(NCS )=0.000 E(NOE )=23.973 | | 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)=22.875 E(kin)=43.129 temperature=2.968 | | Etotal =46.266 grad(E)=0.265 E(BOND)=47.154 E(ANGL)=46.828 | | E(DIHE)=8.054 E(IMPR)=5.973 E(VDW )=60.385 E(ELEC)=72.443 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=3.036 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1554.069 E(kin)=7274.626 temperature=500.617 | | Etotal =-8828.695 grad(E)=35.606 E(BOND)=2316.977 E(ANGL)=2044.881 | | E(DIHE)=1524.884 E(IMPR)=229.368 E(VDW )=455.608 E(ELEC)=-15453.579 | | E(HARM)=0.000 E(CDIH)=18.891 E(NCS )=0.000 E(NOE )=34.275 | | 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 1250 steps ----------------------- | E(kin)+E(total)=566.363 E(kin)=53.036 temperature=3.650 | | Etotal =561.821 grad(E)=0.737 E(BOND)=91.871 E(ANGL)=57.499 | | E(DIHE)=72.284 E(IMPR)=17.058 E(VDW )=124.383 E(ELEC)=370.663 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=8.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2004.049 E(kin)=7240.703 temperature=498.282 | | Etotal =-9244.752 grad(E)=35.007 E(BOND)=2268.035 E(ANGL)=1953.543 | | E(DIHE)=1474.055 E(IMPR)=218.325 E(VDW )=237.277 E(ELEC)=-15438.863 | | E(HARM)=0.000 E(CDIH)=11.518 E(NCS )=0.000 E(NOE )=31.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2048.269 E(kin)=7261.555 temperature=499.717 | | Etotal =-9309.824 grad(E)=35.099 E(BOND)=2258.793 E(ANGL)=1975.199 | | E(DIHE)=1481.389 E(IMPR)=220.480 E(VDW )=261.389 E(ELEC)=-15551.888 | | E(HARM)=0.000 E(CDIH)=14.946 E(NCS )=0.000 E(NOE )=29.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.196 E(kin)=50.438 temperature=3.471 | | Etotal =59.392 grad(E)=0.442 E(BOND)=51.953 E(ANGL)=47.764 | | E(DIHE)=7.290 E(IMPR)=4.550 E(VDW )=15.758 E(ELEC)=80.529 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=3.975 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1573.076 E(kin)=7274.123 temperature=500.582 | | Etotal =-8847.200 grad(E)=35.587 E(BOND)=2314.739 E(ANGL)=2042.201 | | E(DIHE)=1523.211 E(IMPR)=229.026 E(VDW )=448.138 E(ELEC)=-15457.360 | | E(HARM)=0.000 E(CDIH)=18.739 E(NCS )=0.000 E(NOE )=34.105 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=563.459 E(kin)=52.998 temperature=3.647 | | Etotal =558.748 grad(E)=0.735 E(BOND)=91.349 E(ANGL)=58.705 | | E(DIHE)=71.386 E(IMPR)=16.837 E(VDW )=127.595 E(ELEC)=364.299 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=7.932 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1978.139 E(kin)=7363.812 temperature=506.754 | | Etotal =-9341.951 grad(E)=34.581 E(BOND)=2304.151 E(ANGL)=1953.855 | | E(DIHE)=1467.605 E(IMPR)=226.581 E(VDW )=300.126 E(ELEC)=-15636.053 | | E(HARM)=0.000 E(CDIH)=15.363 E(NCS )=0.000 E(NOE )=26.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1976.683 E(kin)=7265.398 temperature=499.981 | | Etotal =-9242.081 grad(E)=35.195 E(BOND)=2266.112 E(ANGL)=2002.989 | | E(DIHE)=1480.913 E(IMPR)=217.156 E(VDW )=251.545 E(ELEC)=-15503.817 | | E(HARM)=0.000 E(CDIH)=15.102 E(NCS )=0.000 E(NOE )=27.919 | | 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)=17.466 E(kin)=49.737 temperature=3.423 | | Etotal =51.084 grad(E)=0.376 E(BOND)=42.328 E(ANGL)=47.921 | | E(DIHE)=5.911 E(IMPR)=8.509 E(VDW )=33.946 E(ELEC)=60.211 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=4.102 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1588.025 E(kin)=7273.800 temperature=500.560 | | Etotal =-8861.825 grad(E)=35.572 E(BOND)=2312.938 E(ANGL)=2040.749 | | E(DIHE)=1521.645 E(IMPR)=228.587 E(VDW )=440.857 E(ELEC)=-15459.081 | | E(HARM)=0.000 E(CDIH)=18.604 E(NCS )=0.000 E(NOE )=33.876 | | 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 1350 steps ----------------------- | E(kin)+E(total)=558.166 E(kin)=52.906 temperature=3.641 | | Etotal =553.439 grad(E)=0.728 E(BOND)=90.478 E(ANGL)=58.809 | | E(DIHE)=70.515 E(IMPR)=16.754 E(VDW )=130.762 E(ELEC)=357.785 | | E(HARM)=0.000 E(CDIH)=5.267 E(NCS )=0.000 E(NOE )=7.911 | | 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 587186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2108.781 E(kin)=7296.257 temperature=502.105 | | Etotal =-9405.037 grad(E)=34.513 E(BOND)=2283.572 E(ANGL)=1950.787 | | E(DIHE)=1459.162 E(IMPR)=194.747 E(VDW )=229.806 E(ELEC)=-15568.032 | | E(HARM)=0.000 E(CDIH)=14.286 E(NCS )=0.000 E(NOE )=30.634 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2048.324 E(kin)=7279.541 temperature=500.955 | | Etotal =-9327.866 grad(E)=35.088 E(BOND)=2256.639 E(ANGL)=1974.742 | | E(DIHE)=1477.232 E(IMPR)=212.694 E(VDW )=280.846 E(ELEC)=-15578.380 | | E(HARM)=0.000 E(CDIH)=18.346 E(NCS )=0.000 E(NOE )=30.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.933 E(kin)=37.731 temperature=2.597 | | Etotal =49.969 grad(E)=0.341 E(BOND)=39.201 E(ANGL)=44.450 | | E(DIHE)=8.022 E(IMPR)=8.613 E(VDW )=39.213 E(ELEC)=37.064 | | E(HARM)=0.000 E(CDIH)=4.135 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1604.464 E(kin)=7274.005 temperature=500.574 | | Etotal =-8878.469 grad(E)=35.555 E(BOND)=2310.927 E(ANGL)=2038.391 | | E(DIHE)=1520.059 E(IMPR)=228.019 E(VDW )=435.142 E(ELEC)=-15463.341 | | E(HARM)=0.000 E(CDIH)=18.595 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=554.761 E(kin)=52.451 temperature=3.610 | | Etotal =550.386 grad(E)=0.724 E(BOND)=89.766 E(ANGL)=59.629 | | E(DIHE)=69.750 E(IMPR)=16.794 E(VDW )=132.003 E(ELEC)=352.104 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=7.849 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2047.731 E(kin)=7249.224 temperature=498.868 | | Etotal =-9296.955 grad(E)=34.991 E(BOND)=2279.830 E(ANGL)=2002.628 | | E(DIHE)=1461.946 E(IMPR)=216.808 E(VDW )=203.627 E(ELEC)=-15493.101 | | E(HARM)=0.000 E(CDIH)=9.534 E(NCS )=0.000 E(NOE )=21.773 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2044.920 E(kin)=7257.931 temperature=499.468 | | Etotal =-9302.851 grad(E)=35.141 E(BOND)=2254.040 E(ANGL)=1984.420 | | E(DIHE)=1467.838 E(IMPR)=215.667 E(VDW )=197.940 E(ELEC)=-15467.309 | | E(HARM)=0.000 E(CDIH)=16.250 E(NCS )=0.000 E(NOE )=28.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.878 E(kin)=41.989 temperature=2.890 | | Etotal =47.085 grad(E)=0.337 E(BOND)=33.914 E(ANGL)=35.723 | | E(DIHE)=11.297 E(IMPR)=11.537 E(VDW )=40.740 E(ELEC)=46.373 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=6.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1619.652 E(kin)=7273.451 temperature=500.536 | | Etotal =-8893.103 grad(E)=35.541 E(BOND)=2308.966 E(ANGL)=2036.530 | | E(DIHE)=1518.258 E(IMPR)=227.593 E(VDW )=426.963 E(ELEC)=-15463.478 | | E(HARM)=0.000 E(CDIH)=18.514 E(NCS )=0.000 E(NOE )=33.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=551.033 E(kin)=52.208 temperature=3.593 | | Etotal =546.399 grad(E)=0.718 E(BOND)=89.037 E(ANGL)=59.783 | | E(DIHE)=69.227 E(IMPR)=16.792 E(VDW )=136.947 E(ELEC)=346.088 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=7.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2189.038 E(kin)=7281.251 temperature=501.072 | | Etotal =-9470.289 grad(E)=35.021 E(BOND)=2296.738 E(ANGL)=1953.048 | | E(DIHE)=1474.337 E(IMPR)=230.885 E(VDW )=372.889 E(ELEC)=-15847.017 | | E(HARM)=0.000 E(CDIH)=19.083 E(NCS )=0.000 E(NOE )=29.747 | | 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)=-2058.322 E(kin)=7285.134 temperature=501.340 | | Etotal =-9343.456 grad(E)=35.125 E(BOND)=2259.501 E(ANGL)=1979.855 | | E(DIHE)=1475.855 E(IMPR)=219.948 E(VDW )=330.887 E(ELEC)=-15649.102 | | E(HARM)=0.000 E(CDIH)=12.628 E(NCS )=0.000 E(NOE )=26.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.774 E(kin)=48.210 temperature=3.318 | | Etotal =85.656 grad(E)=0.373 E(BOND)=38.864 E(ANGL)=39.836 | | E(DIHE)=5.860 E(IMPR)=6.623 E(VDW )=68.031 E(ELEC)=127.872 | | E(HARM)=0.000 E(CDIH)=3.436 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 1500 steps ----------------------------- | E(kin)+E(total)=-1634.274 E(kin)=7273.840 temperature=500.562 | | Etotal =-8908.115 grad(E)=35.527 E(BOND)=2307.317 E(ANGL)=2034.641 | | E(DIHE)=1516.845 E(IMPR)=227.338 E(VDW )=423.760 E(ELEC)=-15469.666 | | E(HARM)=0.000 E(CDIH)=18.318 E(NCS )=0.000 E(NOE )=33.332 | | 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 1500 steps ----------------------- | E(kin)+E(total)=547.555 E(kin)=52.122 temperature=3.587 | | Etotal =543.488 grad(E)=0.713 E(BOND)=88.275 E(ANGL)=60.094 | | E(DIHE)=68.497 E(IMPR)=16.611 E(VDW )=136.312 E(ELEC)=342.695 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=7.921 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2116.242 E(kin)=7209.393 temperature=496.127 | | Etotal =-9325.635 grad(E)=35.419 E(BOND)=2273.839 E(ANGL)=2042.462 | | E(DIHE)=1483.063 E(IMPR)=209.976 E(VDW )=224.999 E(ELEC)=-15598.344 | | E(HARM)=0.000 E(CDIH)=11.743 E(NCS )=0.000 E(NOE )=26.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2126.204 E(kin)=7255.074 temperature=499.271 | | Etotal =-9381.278 grad(E)=35.025 E(BOND)=2248.595 E(ANGL)=1985.323 | | E(DIHE)=1478.510 E(IMPR)=220.744 E(VDW )=273.527 E(ELEC)=-15627.906 | | E(HARM)=0.000 E(CDIH)=16.265 E(NCS )=0.000 E(NOE )=23.663 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.849 E(kin)=53.735 temperature=3.698 | | Etotal =69.060 grad(E)=0.342 E(BOND)=47.140 E(ANGL)=32.058 | | E(DIHE)=10.740 E(IMPR)=10.709 E(VDW )=40.811 E(ELEC)=85.616 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=4.362 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-1650.143 E(kin)=7273.235 temperature=500.521 | | Etotal =-8923.378 grad(E)=35.511 E(BOND)=2305.423 E(ANGL)=2033.050 | | E(DIHE)=1515.608 E(IMPR)=227.126 E(VDW )=418.914 E(ELEC)=-15474.770 | | E(HARM)=0.000 E(CDIH)=18.252 E(NCS )=0.000 E(NOE )=33.020 | | 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 1550 steps ----------------------- | E(kin)+E(total)=545.701 E(kin)=52.280 temperature=3.598 | | Etotal =541.289 grad(E)=0.710 E(BOND)=87.866 E(ANGL)=60.032 | | E(DIHE)=67.750 E(IMPR)=16.495 E(VDW )=136.893 E(ELEC)=338.629 | | E(HARM)=0.000 E(CDIH)=5.241 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 | ------------------------------------------------------------------------------- NBONDS: found 589319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2023.922 E(kin)=7224.015 temperature=497.134 | | Etotal =-9247.937 grad(E)=35.484 E(BOND)=2291.680 E(ANGL)=2033.123 | | E(DIHE)=1456.551 E(IMPR)=229.440 E(VDW )=309.970 E(ELEC)=-15612.959 | | E(HARM)=0.000 E(CDIH)=15.247 E(NCS )=0.000 E(NOE )=29.012 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2067.319 E(kin)=7255.625 temperature=499.309 | | Etotal =-9322.944 grad(E)=35.167 E(BOND)=2261.495 E(ANGL)=1997.005 | | E(DIHE)=1465.940 E(IMPR)=219.057 E(VDW )=269.952 E(ELEC)=-15582.502 | | E(HARM)=0.000 E(CDIH)=14.590 E(NCS )=0.000 E(NOE )=31.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.621 E(kin)=47.664 temperature=3.280 | | Etotal =57.111 grad(E)=0.292 E(BOND)=40.642 E(ANGL)=34.239 | | E(DIHE)=11.471 E(IMPR)=6.404 E(VDW )=33.804 E(ELEC)=27.357 | | E(HARM)=0.000 E(CDIH)=4.379 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 1600 steps ----------------------------- | E(kin)+E(total)=-1663.180 E(kin)=7272.685 temperature=500.483 | | Etotal =-8935.865 grad(E)=35.500 E(BOND)=2304.050 E(ANGL)=2031.924 | | E(DIHE)=1514.056 E(IMPR)=226.874 E(VDW )=414.259 E(ELEC)=-15478.137 | | E(HARM)=0.000 E(CDIH)=18.137 E(NCS )=0.000 E(NOE )=32.973 | | 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 1600 steps ----------------------- | E(kin)+E(total)=542.026 E(kin)=52.231 temperature=3.594 | | Etotal =537.376 grad(E)=0.703 E(BOND)=87.116 E(ANGL)=59.726 | | E(DIHE)=67.271 E(IMPR)=16.335 E(VDW )=137.338 E(ELEC)=333.857 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=7.981 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2111.390 E(kin)=7221.170 temperature=496.938 | | Etotal =-9332.560 grad(E)=35.453 E(BOND)=2331.864 E(ANGL)=2005.952 | | E(DIHE)=1445.830 E(IMPR)=220.545 E(VDW )=142.615 E(ELEC)=-15518.992 | | E(HARM)=0.000 E(CDIH)=10.220 E(NCS )=0.000 E(NOE )=29.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2092.469 E(kin)=7276.274 temperature=500.730 | | Etotal =-9368.743 grad(E)=35.164 E(BOND)=2271.439 E(ANGL)=1959.686 | | E(DIHE)=1464.634 E(IMPR)=227.122 E(VDW )=232.101 E(ELEC)=-15569.041 | | E(HARM)=0.000 E(CDIH)=15.628 E(NCS )=0.000 E(NOE )=29.688 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.623 E(kin)=41.041 temperature=2.824 | | Etotal =52.420 grad(E)=0.298 E(BOND)=36.375 E(ANGL)=37.056 | | E(DIHE)=8.859 E(IMPR)=4.337 E(VDW )=50.653 E(ELEC)=41.813 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=3.283 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1676.189 E(kin)=7272.794 temperature=500.490 | | Etotal =-8948.982 grad(E)=35.490 E(BOND)=2303.062 E(ANGL)=2029.735 | | E(DIHE)=1512.558 E(IMPR)=226.881 E(VDW )=408.739 E(ELEC)=-15480.891 | | E(HARM)=0.000 E(CDIH)=18.061 E(NCS )=0.000 E(NOE )=32.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=538.848 E(kin)=51.931 temperature=3.574 | | Etotal =534.427 grad(E)=0.697 E(BOND)=86.201 E(ANGL)=60.449 | | E(DIHE)=66.801 E(IMPR)=16.103 E(VDW )=139.079 E(ELEC)=329.210 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=7.900 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1892.256 E(kin)=7304.522 temperature=502.674 | | Etotal =-9196.778 grad(E)=35.124 E(BOND)=2297.991 E(ANGL)=1970.346 | | E(DIHE)=1451.935 E(IMPR)=218.737 E(VDW )=220.744 E(ELEC)=-15401.719 | | E(HARM)=0.000 E(CDIH)=22.482 E(NCS )=0.000 E(NOE )=22.706 | | 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)=-2003.116 E(kin)=7239.266 temperature=498.183 | | Etotal =-9242.382 grad(E)=35.244 E(BOND)=2282.247 E(ANGL)=1993.122 | | E(DIHE)=1449.374 E(IMPR)=220.407 E(VDW )=198.613 E(ELEC)=-15427.889 | | E(HARM)=0.000 E(CDIH)=12.893 E(NCS )=0.000 E(NOE )=28.852 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.200 E(kin)=44.523 temperature=3.064 | | Etotal =84.068 grad(E)=0.225 E(BOND)=42.869 E(ANGL)=29.188 | | E(DIHE)=10.256 E(IMPR)=9.592 E(VDW )=35.650 E(ELEC)=47.806 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=6.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1685.804 E(kin)=7271.807 temperature=500.423 | | Etotal =-8957.612 grad(E)=35.483 E(BOND)=2302.450 E(ANGL)=2028.658 | | E(DIHE)=1510.700 E(IMPR)=226.691 E(VDW )=402.559 E(ELEC)=-15479.333 | | E(HARM)=0.000 E(CDIH)=17.909 E(NCS )=0.000 E(NOE )=32.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=533.886 E(kin)=52.038 temperature=3.581 | | Etotal =529.034 grad(E)=0.689 E(BOND)=85.314 E(ANGL)=60.082 | | E(DIHE)=66.695 E(IMPR)=15.987 E(VDW )=141.675 E(ELEC)=324.559 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=7.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1972.731 E(kin)=7308.473 temperature=502.946 | | Etotal =-9281.204 grad(E)=35.593 E(BOND)=2322.998 E(ANGL)=1936.242 | | E(DIHE)=1423.331 E(IMPR)=208.795 E(VDW )=311.256 E(ELEC)=-15528.386 | | E(HARM)=0.000 E(CDIH)=17.854 E(NCS )=0.000 E(NOE )=26.706 | | 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)=-1957.243 E(kin)=7277.207 temperature=500.794 | | Etotal =-9234.449 grad(E)=35.356 E(BOND)=2289.625 E(ANGL)=2006.951 | | E(DIHE)=1439.524 E(IMPR)=212.796 E(VDW )=275.285 E(ELEC)=-15500.592 | | E(HARM)=0.000 E(CDIH)=16.786 E(NCS )=0.000 E(NOE )=25.175 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.979 E(kin)=41.177 temperature=2.834 | | Etotal =46.712 grad(E)=0.333 E(BOND)=40.318 E(ANGL)=28.470 | | E(DIHE)=8.848 E(IMPR)=6.651 E(VDW )=31.746 E(ELEC)=51.006 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=2.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1693.560 E(kin)=7271.962 temperature=500.433 | | Etotal =-8965.521 grad(E)=35.479 E(BOND)=2302.083 E(ANGL)=2028.038 | | E(DIHE)=1508.666 E(IMPR)=226.294 E(VDW )=398.922 E(ELEC)=-15479.940 | | E(HARM)=0.000 E(CDIH)=17.877 E(NCS )=0.000 E(NOE )=32.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=528.170 E(kin)=51.767 temperature=3.562 | | Etotal =523.517 grad(E)=0.681 E(BOND)=84.389 E(ANGL)=59.523 | | E(DIHE)=66.813 E(IMPR)=15.966 E(VDW )=141.339 E(ELEC)=320.025 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=7.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1978.850 E(kin)=7242.649 temperature=498.416 | | Etotal =-9221.499 grad(E)=35.545 E(BOND)=2279.102 E(ANGL)=2047.456 | | E(DIHE)=1444.646 E(IMPR)=204.183 E(VDW )=226.407 E(ELEC)=-15464.394 | | E(HARM)=0.000 E(CDIH)=19.186 E(NCS )=0.000 E(NOE )=21.915 | | 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)=-1996.517 E(kin)=7264.481 temperature=499.918 | | Etotal =-9260.998 grad(E)=35.388 E(BOND)=2288.392 E(ANGL)=2023.489 | | E(DIHE)=1438.125 E(IMPR)=208.247 E(VDW )=250.893 E(ELEC)=-15515.208 | | E(HARM)=0.000 E(CDIH)=15.891 E(NCS )=0.000 E(NOE )=29.172 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.760 E(kin)=44.158 temperature=3.039 | | Etotal =53.973 grad(E)=0.226 E(BOND)=32.874 E(ANGL)=31.196 | | E(DIHE)=16.139 E(IMPR)=5.264 E(VDW )=45.653 E(ELEC)=49.022 | | E(HARM)=0.000 E(CDIH)=3.100 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 1800 steps ----------------------------- | E(kin)+E(total)=-1701.975 E(kin)=7271.754 temperature=500.419 | | Etotal =-8973.729 grad(E)=35.476 E(BOND)=2301.703 E(ANGL)=2027.911 | | E(DIHE)=1506.707 E(IMPR)=225.792 E(VDW )=394.810 E(ELEC)=-15480.920 | | E(HARM)=0.000 E(CDIH)=17.822 E(NCS )=0.000 E(NOE )=32.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=523.191 E(kin)=51.586 temperature=3.550 | | Etotal =518.551 grad(E)=0.673 E(BOND)=83.419 E(ANGL)=58.925 | | E(DIHE)=66.945 E(IMPR)=16.043 E(VDW )=141.674 E(ELEC)=315.708 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=7.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1925.935 E(kin)=7298.920 temperature=502.288 | | Etotal =-9224.856 grad(E)=35.456 E(BOND)=2236.266 E(ANGL)=2077.616 | | E(DIHE)=1471.462 E(IMPR)=221.889 E(VDW )=300.477 E(ELEC)=-15589.655 | | E(HARM)=0.000 E(CDIH)=25.356 E(NCS )=0.000 E(NOE )=31.732 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1959.685 E(kin)=7260.175 temperature=499.622 | | Etotal =-9219.859 grad(E)=35.449 E(BOND)=2305.245 E(ANGL)=2045.262 | | E(DIHE)=1464.347 E(IMPR)=221.048 E(VDW )=276.479 E(ELEC)=-15574.588 | | E(HARM)=0.000 E(CDIH)=18.119 E(NCS )=0.000 E(NOE )=24.229 | | 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)=27.359 E(kin)=36.535 temperature=2.514 | | Etotal =44.047 grad(E)=0.166 E(BOND)=38.947 E(ANGL)=22.675 | | E(DIHE)=6.726 E(IMPR)=9.840 E(VDW )=34.681 E(ELEC)=40.723 | | E(HARM)=0.000 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=3.046 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1708.940 E(kin)=7271.441 temperature=500.397 | | Etotal =-8980.381 grad(E)=35.476 E(BOND)=2301.799 E(ANGL)=2028.380 | | E(DIHE)=1505.562 E(IMPR)=225.664 E(VDW )=391.612 E(ELEC)=-15483.451 | | E(HARM)=0.000 E(CDIH)=17.830 E(NCS )=0.000 E(NOE )=32.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=517.781 E(kin)=51.271 temperature=3.528 | | Etotal =513.102 grad(E)=0.664 E(BOND)=82.535 E(ANGL)=58.311 | | E(DIHE)=66.399 E(IMPR)=15.926 E(VDW )=141.173 E(ELEC)=311.854 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=7.850 | | 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 588812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2079.314 E(kin)=7190.989 temperature=494.861 | | Etotal =-9270.302 grad(E)=35.843 E(BOND)=2321.010 E(ANGL)=2007.510 | | E(DIHE)=1454.010 E(IMPR)=222.924 E(VDW )=316.023 E(ELEC)=-15631.218 | | E(HARM)=0.000 E(CDIH)=14.419 E(NCS )=0.000 E(NOE )=25.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2038.971 E(kin)=7284.035 temperature=501.264 | | Etotal =-9323.005 grad(E)=35.322 E(BOND)=2298.615 E(ANGL)=2025.876 | | E(DIHE)=1459.135 E(IMPR)=221.513 E(VDW )=269.117 E(ELEC)=-15638.226 | | E(HARM)=0.000 E(CDIH)=16.727 E(NCS )=0.000 E(NOE )=24.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.460 E(kin)=48.649 temperature=3.348 | | Etotal =66.033 grad(E)=0.303 E(BOND)=44.996 E(ANGL)=31.078 | | E(DIHE)=5.238 E(IMPR)=5.563 E(VDW )=38.644 E(ELEC)=35.227 | | E(HARM)=0.000 E(CDIH)=4.613 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 1900 steps ----------------------------- | E(kin)+E(total)=-1717.625 E(kin)=7271.772 temperature=500.420 | | Etotal =-8989.398 grad(E)=35.472 E(BOND)=2301.715 E(ANGL)=2028.314 | | E(DIHE)=1504.340 E(IMPR)=225.555 E(VDW )=388.389 E(ELEC)=-15487.524 | | E(HARM)=0.000 E(CDIH)=17.801 E(NCS )=0.000 E(NOE )=32.013 | | 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 1900 steps ----------------------- | E(kin)+E(total)=513.740 E(kin)=51.244 temperature=3.526 | | Etotal =509.380 grad(E)=0.658 E(BOND)=81.770 E(ANGL)=57.760 | | E(DIHE)=65.945 E(IMPR)=15.755 E(VDW )=140.815 E(ELEC)=308.772 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=7.900 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1961.643 E(kin)=7355.937 temperature=506.212 | | Etotal =-9317.580 grad(E)=35.008 E(BOND)=2213.256 E(ANGL)=2034.336 | | E(DIHE)=1458.524 E(IMPR)=215.765 E(VDW )=273.283 E(ELEC)=-15551.656 | | E(HARM)=0.000 E(CDIH)=17.661 E(NCS )=0.000 E(NOE )=21.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2009.240 E(kin)=7252.946 temperature=499.125 | | Etotal =-9262.186 grad(E)=35.325 E(BOND)=2295.913 E(ANGL)=1990.029 | | E(DIHE)=1463.278 E(IMPR)=223.856 E(VDW )=321.339 E(ELEC)=-15599.501 | | E(HARM)=0.000 E(CDIH)=15.131 E(NCS )=0.000 E(NOE )=27.769 | | 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 50 steps ----------------------- | E(kin)+E(total)=42.750 E(kin)=53.012 temperature=3.648 | | Etotal =61.342 grad(E)=0.297 E(BOND)=52.276 E(ANGL)=27.507 | | E(DIHE)=7.338 E(IMPR)=6.105 E(VDW )=34.073 E(ELEC)=34.068 | | E(HARM)=0.000 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=4.294 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1725.102 E(kin)=7271.290 temperature=500.387 | | Etotal =-8996.392 grad(E)=35.468 E(BOND)=2301.566 E(ANGL)=2027.333 | | E(DIHE)=1503.287 E(IMPR)=225.511 E(VDW )=386.669 E(ELEC)=-15490.395 | | E(HARM)=0.000 E(CDIH)=17.733 E(NCS )=0.000 E(NOE )=31.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=509.247 E(kin)=51.376 temperature=3.536 | | Etotal =504.748 grad(E)=0.652 E(BOND)=81.153 E(ANGL)=57.504 | | E(DIHE)=65.428 E(IMPR)=15.585 E(VDW )=139.509 E(ELEC)=305.350 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=7.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2003.299 E(kin)=7238.840 temperature=498.154 | | Etotal =-9242.139 grad(E)=35.543 E(BOND)=2342.186 E(ANGL)=1973.353 | | E(DIHE)=1434.152 E(IMPR)=226.175 E(VDW )=184.414 E(ELEC)=-15442.776 | | E(HARM)=0.000 E(CDIH)=17.631 E(NCS )=0.000 E(NOE )=22.727 | | 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)=-1989.421 E(kin)=7269.398 temperature=500.257 | | Etotal =-9258.819 grad(E)=35.414 E(BOND)=2302.787 E(ANGL)=2019.455 | | E(DIHE)=1456.258 E(IMPR)=219.071 E(VDW )=223.230 E(ELEC)=-15517.982 | | E(HARM)=0.000 E(CDIH)=15.677 E(NCS )=0.000 E(NOE )=22.686 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.171 E(kin)=35.053 temperature=2.412 | | Etotal =37.755 grad(E)=0.233 E(BOND)=36.088 E(ANGL)=24.392 | | E(DIHE)=10.384 E(IMPR)=4.341 E(VDW )=27.426 E(ELEC)=44.479 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=2.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1731.710 E(kin)=7271.242 temperature=500.384 | | Etotal =-9002.953 grad(E)=35.467 E(BOND)=2301.597 E(ANGL)=2027.136 | | E(DIHE)=1502.112 E(IMPR)=225.350 E(VDW )=382.583 E(ELEC)=-15491.085 | | E(HARM)=0.000 E(CDIH)=17.681 E(NCS )=0.000 E(NOE )=31.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=504.540 E(kin)=51.033 temperature=3.512 | | Etotal =500.116 grad(E)=0.645 E(BOND)=80.335 E(ANGL)=56.925 | | E(DIHE)=65.041 E(IMPR)=15.437 E(VDW )=140.164 E(ELEC)=301.622 | | E(HARM)=0.000 E(CDIH)=5.168 E(NCS )=0.000 E(NOE )=7.897 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4875 SELRPN: 0 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 velocity [A/ps] : 0.01485 -0.00771 0.01150 ang. mom. [amu A/ps] : -26514.59040-241305.26743 7888.55062 kin. ener. [Kcal/mol] : 0.12009 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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 12595 exclusions, 4287 interactions(1-4) and 8308 GB exclusions NBONDS: found 586767 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)=-815.353 E(kin)=7370.244 temperature=507.197 | | Etotal =-8185.597 grad(E)=35.032 E(BOND)=2297.120 E(ANGL)=2028.390 | | E(DIHE)=2390.253 E(IMPR)=316.645 E(VDW )=184.414 E(ELEC)=-15442.776 | | E(HARM)=0.000 E(CDIH)=17.631 E(NCS )=0.000 E(NOE )=22.727 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1007.744 E(kin)=7271.465 temperature=500.399 | | Etotal =-8279.209 grad(E)=35.827 E(BOND)=2302.488 E(ANGL)=2079.639 | | E(DIHE)=2301.783 E(IMPR)=282.238 E(VDW )=105.706 E(ELEC)=-15402.965 | | E(HARM)=0.000 E(CDIH)=22.797 E(NCS )=0.000 E(NOE )=29.105 | | 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)=-902.472 E(kin)=7289.657 temperature=501.651 | | Etotal =-8192.130 grad(E)=35.962 E(BOND)=2334.112 E(ANGL)=2112.811 | | E(DIHE)=2318.374 E(IMPR)=288.001 E(VDW )=169.272 E(ELEC)=-15456.933 | | E(HARM)=0.000 E(CDIH)=16.536 E(NCS )=0.000 E(NOE )=25.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.049 E(kin)=51.858 temperature=3.569 | | Etotal =79.901 grad(E)=0.473 E(BOND)=37.310 E(ANGL)=44.044 | | E(DIHE)=21.631 E(IMPR)=13.436 E(VDW )=33.796 E(ELEC)=37.511 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=3.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1064.601 E(kin)=7257.303 temperature=499.424 | | Etotal =-8321.904 grad(E)=35.824 E(BOND)=2325.045 E(ANGL)=2088.072 | | E(DIHE)=2294.928 E(IMPR)=279.680 E(VDW )=239.332 E(ELEC)=-15587.848 | | E(HARM)=0.000 E(CDIH)=8.033 E(NCS )=0.000 E(NOE )=30.854 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1022.517 E(kin)=7272.792 temperature=500.490 | | Etotal =-8295.309 grad(E)=35.789 E(BOND)=2325.603 E(ANGL)=2075.351 | | E(DIHE)=2302.687 E(IMPR)=278.340 E(VDW )=214.307 E(ELEC)=-15535.296 | | E(HARM)=0.000 E(CDIH)=15.590 E(NCS )=0.000 E(NOE )=28.110 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.948 E(kin)=37.354 temperature=2.571 | | Etotal =46.819 grad(E)=0.234 E(BOND)=30.678 E(ANGL)=26.294 | | E(DIHE)=5.864 E(IMPR)=5.986 E(VDW )=44.994 E(ELEC)=63.504 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=3.310 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-962.495 E(kin)=7281.225 temperature=501.071 | | Etotal =-8243.719 grad(E)=35.875 E(BOND)=2329.858 E(ANGL)=2094.081 | | E(DIHE)=2310.530 E(IMPR)=283.170 E(VDW )=191.789 E(ELEC)=-15496.115 | | E(HARM)=0.000 E(CDIH)=16.063 E(NCS )=0.000 E(NOE )=26.904 | | 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 100 steps ----------------------- | E(kin)+E(total)=74.970 E(kin)=45.972 temperature=3.164 | | Etotal =83.364 grad(E)=0.383 E(BOND)=34.419 E(ANGL)=40.822 | | E(DIHE)=17.682 E(IMPR)=11.468 E(VDW )=45.721 E(ELEC)=65.231 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=3.667 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-963.736 E(kin)=7261.461 temperature=499.711 | | Etotal =-8225.197 grad(E)=35.660 E(BOND)=2271.909 E(ANGL)=2085.029 | | E(DIHE)=2278.335 E(IMPR)=287.276 E(VDW )=237.856 E(ELEC)=-15441.986 | | E(HARM)=0.000 E(CDIH)=18.229 E(NCS )=0.000 E(NOE )=38.157 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1012.112 E(kin)=7252.436 temperature=499.089 | | Etotal =-8264.548 grad(E)=35.798 E(BOND)=2311.650 E(ANGL)=2086.563 | | E(DIHE)=2297.084 E(IMPR)=270.351 E(VDW )=249.815 E(ELEC)=-15527.264 | | E(HARM)=0.000 E(CDIH)=16.062 E(NCS )=0.000 E(NOE )=31.192 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.919 E(kin)=30.972 temperature=2.131 | | Etotal =40.701 grad(E)=0.179 E(BOND)=24.612 E(ANGL)=38.696 | | E(DIHE)=8.129 E(IMPR)=11.677 E(VDW )=12.772 E(ELEC)=45.376 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=6.925 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-979.034 E(kin)=7271.628 temperature=500.410 | | Etotal =-8250.662 grad(E)=35.849 E(BOND)=2323.788 E(ANGL)=2091.575 | | E(DIHE)=2306.048 E(IMPR)=278.897 E(VDW )=211.131 E(ELEC)=-15506.498 | | E(HARM)=0.000 E(CDIH)=16.063 E(NCS )=0.000 E(NOE )=28.333 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=67.768 E(kin)=43.736 temperature=3.010 | | Etotal =72.675 grad(E)=0.331 E(BOND)=32.640 E(ANGL)=40.282 | | E(DIHE)=16.452 E(IMPR)=13.025 E(VDW )=46.863 E(ELEC)=61.145 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=5.388 | | 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 586908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1012.902 E(kin)=7256.610 temperature=499.377 | | Etotal =-8269.512 grad(E)=35.802 E(BOND)=2295.739 E(ANGL)=2094.475 | | E(DIHE)=2295.438 E(IMPR)=262.395 E(VDW )=281.728 E(ELEC)=-15542.422 | | E(HARM)=0.000 E(CDIH)=13.687 E(NCS )=0.000 E(NOE )=29.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1020.933 E(kin)=7272.664 temperature=500.481 | | Etotal =-8293.597 grad(E)=35.734 E(BOND)=2315.846 E(ANGL)=2074.200 | | E(DIHE)=2286.320 E(IMPR)=268.102 E(VDW )=277.283 E(ELEC)=-15557.718 | | E(HARM)=0.000 E(CDIH)=16.032 E(NCS )=0.000 E(NOE )=26.338 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.434 E(kin)=39.714 temperature=2.733 | | Etotal =44.546 grad(E)=0.189 E(BOND)=37.804 E(ANGL)=27.410 | | E(DIHE)=8.989 E(IMPR)=10.078 E(VDW )=41.662 E(ELEC)=47.264 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=4.890 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-989.509 E(kin)=7271.887 temperature=500.428 | | Etotal =-8261.396 grad(E)=35.821 E(BOND)=2321.803 E(ANGL)=2087.231 | | E(DIHE)=2301.116 E(IMPR)=276.198 E(VDW )=227.669 E(ELEC)=-15519.303 | | E(HARM)=0.000 E(CDIH)=16.055 E(NCS )=0.000 E(NOE )=27.834 | | 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)=63.796 E(kin)=42.768 temperature=2.943 | | Etotal =69.303 grad(E)=0.306 E(BOND)=34.178 E(ANGL)=38.228 | | E(DIHE)=17.210 E(IMPR)=13.209 E(VDW )=53.866 E(ELEC)=62.083 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=5.339 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 velocity [A/ps] : -0.01028 0.02844 -0.00861 ang. mom. [amu A/ps] : 52837.64524 12938.68952-329672.88727 kin. ener. [Kcal/mol] : 0.28789 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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)=-1391.841 E(kin)=6751.732 temperature=464.633 | | Etotal =-8143.573 grad(E)=35.343 E(BOND)=2253.701 E(ANGL)=2157.494 | | E(DIHE)=2295.438 E(IMPR)=367.353 E(VDW )=281.728 E(ELEC)=-15542.422 | | E(HARM)=0.000 E(CDIH)=13.687 E(NCS )=0.000 E(NOE )=29.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1618.222 E(kin)=6899.927 temperature=474.831 | | Etotal =-8518.149 grad(E)=35.050 E(BOND)=2190.821 E(ANGL)=2049.034 | | E(DIHE)=2278.399 E(IMPR)=326.154 E(VDW )=188.622 E(ELEC)=-15601.316 | | E(HARM)=0.000 E(CDIH)=16.741 E(NCS )=0.000 E(NOE )=33.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1514.736 E(kin)=6933.473 temperature=477.139 | | Etotal =-8448.210 grad(E)=34.926 E(BOND)=2245.825 E(ANGL)=2032.140 | | E(DIHE)=2273.594 E(IMPR)=330.764 E(VDW )=227.368 E(ELEC)=-15607.346 | | E(HARM)=0.000 E(CDIH)=16.138 E(NCS )=0.000 E(NOE )=33.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.287 E(kin)=56.397 temperature=3.881 | | Etotal =111.504 grad(E)=0.397 E(BOND)=45.051 E(ANGL)=47.773 | | E(DIHE)=9.087 E(IMPR)=11.642 E(VDW )=24.097 E(ELEC)=45.227 | | E(HARM)=0.000 E(CDIH)=4.503 E(NCS )=0.000 E(NOE )=3.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1563.128 E(kin)=6928.316 temperature=476.785 | | Etotal =-8491.444 grad(E)=34.848 E(BOND)=2198.758 E(ANGL)=2023.804 | | E(DIHE)=2288.914 E(IMPR)=325.280 E(VDW )=293.029 E(ELEC)=-15667.843 | | E(HARM)=0.000 E(CDIH)=24.976 E(NCS )=0.000 E(NOE )=21.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1607.571 E(kin)=6895.985 temperature=474.560 | | Etotal =-8503.556 grad(E)=34.798 E(BOND)=2227.325 E(ANGL)=2003.885 | | E(DIHE)=2301.833 E(IMPR)=315.888 E(VDW )=241.525 E(ELEC)=-15640.621 | | E(HARM)=0.000 E(CDIH)=20.988 E(NCS )=0.000 E(NOE )=25.621 | | 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)=39.610 E(kin)=52.774 temperature=3.632 | | Etotal =67.481 grad(E)=0.446 E(BOND)=46.445 E(ANGL)=27.093 | | E(DIHE)=8.079 E(IMPR)=4.816 E(VDW )=43.021 E(ELEC)=23.774 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=6.190 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1561.154 E(kin)=6914.729 temperature=475.850 | | Etotal =-8475.883 grad(E)=34.862 E(BOND)=2236.575 E(ANGL)=2018.013 | | E(DIHE)=2287.714 E(IMPR)=323.326 E(VDW )=234.446 E(ELEC)=-15623.983 | | E(HARM)=0.000 E(CDIH)=18.563 E(NCS )=0.000 E(NOE )=29.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=91.526 E(kin)=57.743 temperature=3.974 | | Etotal =96.225 grad(E)=0.427 E(BOND)=46.679 E(ANGL)=41.325 | | E(DIHE)=16.531 E(IMPR)=11.606 E(VDW )=35.579 E(ELEC)=39.776 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=6.249 | | 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 589394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1722.962 E(kin)=6929.898 temperature=476.893 | | Etotal =-8652.861 grad(E)=34.584 E(BOND)=2167.017 E(ANGL)=2003.492 | | E(DIHE)=2287.491 E(IMPR)=301.694 E(VDW )=196.897 E(ELEC)=-15647.779 | | E(HARM)=0.000 E(CDIH)=14.245 E(NCS )=0.000 E(NOE )=24.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1678.696 E(kin)=6921.971 temperature=476.348 | | Etotal =-8600.668 grad(E)=34.729 E(BOND)=2220.925 E(ANGL)=2023.348 | | E(DIHE)=2278.822 E(IMPR)=320.102 E(VDW )=229.216 E(ELEC)=-15717.599 | | E(HARM)=0.000 E(CDIH)=16.190 E(NCS )=0.000 E(NOE )=28.329 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.022 E(kin)=48.105 temperature=3.310 | | Etotal =71.253 grad(E)=0.291 E(BOND)=32.546 E(ANGL)=32.455 | | E(DIHE)=5.481 E(IMPR)=12.463 E(VDW )=27.997 E(ELEC)=32.920 | | E(HARM)=0.000 E(CDIH)=3.850 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1600.335 E(kin)=6917.143 temperature=476.016 | | Etotal =-8517.478 grad(E)=34.817 E(BOND)=2231.358 E(ANGL)=2019.791 | | E(DIHE)=2284.750 E(IMPR)=322.251 E(VDW )=232.703 E(ELEC)=-15655.189 | | E(HARM)=0.000 E(CDIH)=17.772 E(NCS )=0.000 E(NOE )=29.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=100.538 E(kin)=54.826 temperature=3.773 | | Etotal =106.421 grad(E)=0.392 E(BOND)=43.129 E(ANGL)=38.677 | | E(DIHE)=14.484 E(IMPR)=11.995 E(VDW )=33.335 E(ELEC)=57.996 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=6.439 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1762.717 E(kin)=6959.526 temperature=478.932 | | Etotal =-8722.244 grad(E)=34.499 E(BOND)=2117.732 E(ANGL)=2004.269 | | E(DIHE)=2294.543 E(IMPR)=287.067 E(VDW )=324.075 E(ELEC)=-15800.275 | | E(HARM)=0.000 E(CDIH)=15.331 E(NCS )=0.000 E(NOE )=35.013 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1754.451 E(kin)=6907.739 temperature=475.369 | | Etotal =-8662.189 grad(E)=34.650 E(BOND)=2212.388 E(ANGL)=1976.383 | | E(DIHE)=2302.937 E(IMPR)=288.475 E(VDW )=248.088 E(ELEC)=-15734.578 | | E(HARM)=0.000 E(CDIH)=13.719 E(NCS )=0.000 E(NOE )=30.399 | | 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)=21.770 E(kin)=44.768 temperature=3.081 | | Etotal =44.479 grad(E)=0.156 E(BOND)=33.952 E(ANGL)=32.273 | | E(DIHE)=6.581 E(IMPR)=12.732 E(VDW )=41.737 E(ELEC)=38.918 | | E(HARM)=0.000 E(CDIH)=3.879 E(NCS )=0.000 E(NOE )=4.048 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1638.864 E(kin)=6914.792 temperature=475.854 | | Etotal =-8553.656 grad(E)=34.776 E(BOND)=2226.616 E(ANGL)=2008.939 | | E(DIHE)=2289.297 E(IMPR)=313.807 E(VDW )=236.549 E(ELEC)=-15675.036 | | E(HARM)=0.000 E(CDIH)=16.759 E(NCS )=0.000 E(NOE )=29.414 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.240 E(kin)=52.650 temperature=3.623 | | Etotal =113.645 grad(E)=0.356 E(BOND)=41.842 E(ANGL)=41.661 | | E(DIHE)=15.172 E(IMPR)=19.035 E(VDW )=36.240 E(ELEC)=63.899 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=5.960 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 velocity [A/ps] : -0.00770 0.02980 0.04148 ang. mom. [amu A/ps] : 16660.52797 243116.05680-108931.33220 kin. ener. [Kcal/mol] : 0.77708 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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)=-2027.623 E(kin)=6561.834 temperature=451.564 | | Etotal =-8589.457 grad(E)=34.113 E(BOND)=2078.931 E(ANGL)=2061.031 | | E(DIHE)=2294.543 E(IMPR)=401.894 E(VDW )=324.075 E(ELEC)=-15800.275 | | E(HARM)=0.000 E(CDIH)=15.331 E(NCS )=0.000 E(NOE )=35.013 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2460.632 E(kin)=6633.895 temperature=456.523 | | Etotal =-9094.527 grad(E)=33.790 E(BOND)=2087.406 E(ANGL)=1867.440 | | E(DIHE)=2290.793 E(IMPR)=307.756 E(VDW )=315.658 E(ELEC)=-15998.777 | | E(HARM)=0.000 E(CDIH)=13.104 E(NCS )=0.000 E(NOE )=22.093 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2281.245 E(kin)=6595.036 temperature=453.849 | | Etotal =-8876.282 grad(E)=33.793 E(BOND)=2142.578 E(ANGL)=1897.964 | | E(DIHE)=2290.752 E(IMPR)=349.318 E(VDW )=342.534 E(ELEC)=-15940.258 | | E(HARM)=0.000 E(CDIH)=14.797 E(NCS )=0.000 E(NOE )=26.034 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.638 E(kin)=58.962 temperature=4.058 | | Etotal =127.348 grad(E)=0.282 E(BOND)=47.197 E(ANGL)=41.665 | | E(DIHE)=10.133 E(IMPR)=25.082 E(VDW )=20.677 E(ELEC)=75.505 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=3.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2564.591 E(kin)=6505.763 temperature=447.706 | | Etotal =-9070.355 grad(E)=33.702 E(BOND)=2117.671 E(ANGL)=1871.099 | | E(DIHE)=2300.810 E(IMPR)=361.739 E(VDW )=286.850 E(ELEC)=-16044.632 | | E(HARM)=0.000 E(CDIH)=14.357 E(NCS )=0.000 E(NOE )=21.750 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2533.738 E(kin)=6548.572 temperature=450.652 | | Etotal =-9082.310 grad(E)=33.506 E(BOND)=2109.591 E(ANGL)=1863.903 | | E(DIHE)=2287.849 E(IMPR)=329.646 E(VDW )=260.480 E(ELEC)=-15978.080 | | E(HARM)=0.000 E(CDIH)=15.471 E(NCS )=0.000 E(NOE )=28.829 | | 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)=18.508 E(kin)=51.982 temperature=3.577 | | Etotal =50.553 grad(E)=0.288 E(BOND)=49.606 E(ANGL)=26.393 | | E(DIHE)=10.240 E(IMPR)=14.207 E(VDW )=25.007 E(ELEC)=21.615 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=4.851 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2407.492 E(kin)=6571.804 temperature=452.251 | | Etotal =-8979.296 grad(E)=33.649 E(BOND)=2126.084 E(ANGL)=1880.934 | | E(DIHE)=2289.300 E(IMPR)=339.482 E(VDW )=301.507 E(ELEC)=-15959.169 | | E(HARM)=0.000 E(CDIH)=15.134 E(NCS )=0.000 E(NOE )=27.432 | | 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)=156.564 E(kin)=60.242 temperature=4.146 | | Etotal =141.416 grad(E)=0.319 E(BOND)=51.149 E(ANGL)=38.811 | | E(DIHE)=10.289 E(IMPR)=22.632 E(VDW )=47.007 E(ELEC)=58.667 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=4.322 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2658.341 E(kin)=6541.601 temperature=450.172 | | Etotal =-9199.941 grad(E)=33.639 E(BOND)=2080.218 E(ANGL)=1797.636 | | E(DIHE)=2265.921 E(IMPR)=336.730 E(VDW )=318.746 E(ELEC)=-16052.650 | | E(HARM)=0.000 E(CDIH)=17.658 E(NCS )=0.000 E(NOE )=35.800 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2559.457 E(kin)=6551.859 temperature=450.878 | | Etotal =-9111.316 grad(E)=33.527 E(BOND)=2108.427 E(ANGL)=1838.235 | | E(DIHE)=2272.105 E(IMPR)=340.847 E(VDW )=299.229 E(ELEC)=-16013.532 | | E(HARM)=0.000 E(CDIH)=16.169 E(NCS )=0.000 E(NOE )=27.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.949 E(kin)=52.933 temperature=3.643 | | Etotal =70.523 grad(E)=0.342 E(BOND)=42.668 E(ANGL)=31.787 | | E(DIHE)=11.066 E(IMPR)=13.672 E(VDW )=17.371 E(ELEC)=43.645 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=6.261 | | 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)=-2458.147 E(kin)=6565.156 temperature=451.793 | | Etotal =-9023.302 grad(E)=33.609 E(BOND)=2120.199 E(ANGL)=1866.701 | | E(DIHE)=2283.569 E(IMPR)=339.937 E(VDW )=300.747 E(ELEC)=-15977.290 | | E(HARM)=0.000 E(CDIH)=15.479 E(NCS )=0.000 E(NOE )=27.356 | | E(COUP)=0.000 E(CARB)=0.000 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)=147.843 E(kin)=58.666 temperature=4.037 | | Etotal =137.344 grad(E)=0.332 E(BOND)=49.196 E(ANGL)=41.787 | | E(DIHE)=13.308 E(IMPR)=20.105 E(VDW )=39.684 E(ELEC)=59.885 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=5.053 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2597.517 E(kin)=6453.807 temperature=444.130 | | Etotal =-9051.324 grad(E)=33.873 E(BOND)=2146.158 E(ANGL)=1869.001 | | E(DIHE)=2284.760 E(IMPR)=330.245 E(VDW )=263.954 E(ELEC)=-16005.018 | | E(HARM)=0.000 E(CDIH)=14.822 E(NCS )=0.000 E(NOE )=44.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2618.894 E(kin)=6530.213 temperature=449.388 | | Etotal =-9149.108 grad(E)=33.471 E(BOND)=2094.946 E(ANGL)=1829.585 | | E(DIHE)=2282.959 E(IMPR)=321.108 E(VDW )=290.202 E(ELEC)=-16014.193 | | E(HARM)=0.000 E(CDIH)=16.462 E(NCS )=0.000 E(NOE )=29.823 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.712 E(kin)=48.529 temperature=3.340 | | Etotal =49.418 grad(E)=0.264 E(BOND)=42.175 E(ANGL)=38.617 | | E(DIHE)=6.355 E(IMPR)=12.176 E(VDW )=19.638 E(ELEC)=38.547 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=5.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2498.334 E(kin)=6556.420 temperature=451.192 | | Etotal =-9054.754 grad(E)=33.574 E(BOND)=2113.885 E(ANGL)=1857.422 | | E(DIHE)=2283.416 E(IMPR)=335.230 E(VDW )=298.111 E(ELEC)=-15986.516 | | E(HARM)=0.000 E(CDIH)=15.725 E(NCS )=0.000 E(NOE )=27.973 | | 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 200 steps ----------------------- | E(kin)+E(total)=146.215 E(kin)=58.301 temperature=4.012 | | Etotal =133.138 grad(E)=0.322 E(BOND)=48.779 E(ANGL)=44.054 | | E(DIHE)=11.958 E(IMPR)=20.166 E(VDW )=36.033 E(ELEC)=57.589 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=5.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 velocity [A/ps] : 0.07252 0.00125 -0.05423 ang. mom. [amu A/ps] :-196601.12119 -25948.95873 130747.63341 kin. ener. [Kcal/mol] : 2.38905 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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)=-2641.041 E(kin)=6260.322 temperature=430.815 | | Etotal =-8901.362 grad(E)=33.589 E(BOND)=2111.585 E(ANGL)=1921.438 | | E(DIHE)=2284.760 E(IMPR)=462.343 E(VDW )=263.954 E(ELEC)=-16005.018 | | E(HARM)=0.000 E(CDIH)=14.822 E(NCS )=0.000 E(NOE )=44.755 | | 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 593258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3286.832 E(kin)=6227.882 temperature=428.583 | | Etotal =-9514.715 grad(E)=32.592 E(BOND)=2045.039 E(ANGL)=1711.776 | | E(DIHE)=2266.206 E(IMPR)=363.878 E(VDW )=361.965 E(ELEC)=-16313.157 | | E(HARM)=0.000 E(CDIH)=16.121 E(NCS )=0.000 E(NOE )=33.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3063.755 E(kin)=6254.435 temperature=430.410 | | Etotal =-9318.190 grad(E)=32.903 E(BOND)=2046.301 E(ANGL)=1794.008 | | E(DIHE)=2275.965 E(IMPR)=382.843 E(VDW )=288.423 E(ELEC)=-16156.468 | | E(HARM)=0.000 E(CDIH)=16.197 E(NCS )=0.000 E(NOE )=34.541 | | 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 50 steps ----------------------- | E(kin)+E(total)=190.597 E(kin)=62.861 temperature=4.326 | | Etotal =154.863 grad(E)=0.334 E(BOND)=36.213 E(ANGL)=46.823 | | E(DIHE)=9.741 E(IMPR)=24.430 E(VDW )=37.013 E(ELEC)=102.839 | | E(HARM)=0.000 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=3.953 | | 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 592902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3318.479 E(kin)=6155.075 temperature=423.573 | | Etotal =-9473.554 grad(E)=32.380 E(BOND)=1972.100 E(ANGL)=1832.345 | | E(DIHE)=2280.689 E(IMPR)=358.972 E(VDW )=347.470 E(ELEC)=-16307.936 | | E(HARM)=0.000 E(CDIH)=17.624 E(NCS )=0.000 E(NOE )=25.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3331.084 E(kin)=6176.597 temperature=425.054 | | Etotal =-9507.680 grad(E)=32.579 E(BOND)=2018.194 E(ANGL)=1755.861 | | E(DIHE)=2268.987 E(IMPR)=350.193 E(VDW )=333.539 E(ELEC)=-16282.298 | | E(HARM)=0.000 E(CDIH)=17.017 E(NCS )=0.000 E(NOE )=30.825 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.015 E(kin)=31.601 temperature=2.175 | | Etotal =31.151 grad(E)=0.201 E(BOND)=25.063 E(ANGL)=30.501 | | E(DIHE)=8.878 E(IMPR)=19.642 E(VDW )=22.311 E(ELEC)=33.917 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=5.754 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3197.419 E(kin)=6215.516 temperature=427.732 | | Etotal =-9412.935 grad(E)=32.741 E(BOND)=2032.247 E(ANGL)=1774.935 | | E(DIHE)=2272.476 E(IMPR)=366.518 E(VDW )=310.981 E(ELEC)=-16219.383 | | E(HARM)=0.000 E(CDIH)=16.607 E(NCS )=0.000 E(NOE )=32.683 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=190.005 E(kin)=63.164 temperature=4.347 | | Etotal =146.469 grad(E)=0.320 E(BOND)=34.165 E(ANGL)=43.877 | | E(DIHE)=9.951 E(IMPR)=27.528 E(VDW )=37.983 E(ELEC)=99.103 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=5.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3316.078 E(kin)=6197.654 temperature=426.503 | | Etotal =-9513.732 grad(E)=32.351 E(BOND)=2007.802 E(ANGL)=1763.269 | | E(DIHE)=2283.206 E(IMPR)=342.424 E(VDW )=276.275 E(ELEC)=-16236.872 | | E(HARM)=0.000 E(CDIH)=13.571 E(NCS )=0.000 E(NOE )=36.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3296.016 E(kin)=6177.531 temperature=425.118 | | Etotal =-9473.547 grad(E)=32.626 E(BOND)=2019.689 E(ANGL)=1770.522 | | E(DIHE)=2278.145 E(IMPR)=342.624 E(VDW )=309.580 E(ELEC)=-16239.067 | | E(HARM)=0.000 E(CDIH)=13.602 E(NCS )=0.000 E(NOE )=31.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.153 E(kin)=23.466 temperature=1.615 | | Etotal =25.551 grad(E)=0.187 E(BOND)=35.060 E(ANGL)=29.568 | | E(DIHE)=5.370 E(IMPR)=14.551 E(VDW )=33.717 E(ELEC)=55.585 | | E(HARM)=0.000 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=3.602 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3230.285 E(kin)=6202.854 temperature=426.861 | | Etotal =-9433.139 grad(E)=32.702 E(BOND)=2028.061 E(ANGL)=1773.464 | | E(DIHE)=2274.366 E(IMPR)=358.553 E(VDW )=310.514 E(ELEC)=-16225.944 | | E(HARM)=0.000 E(CDIH)=15.605 E(NCS )=0.000 E(NOE )=32.241 | | E(COUP)=0.000 E(CARB)=0.000 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)=162.020 E(kin)=56.249 temperature=3.871 | | Etotal =123.839 grad(E)=0.288 E(BOND)=34.971 E(ANGL)=39.739 | | E(DIHE)=9.098 E(IMPR)=26.508 E(VDW )=36.622 E(ELEC)=87.542 | | E(HARM)=0.000 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=4.823 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3463.866 E(kin)=6210.485 temperature=427.386 | | Etotal =-9674.351 grad(E)=32.035 E(BOND)=2050.500 E(ANGL)=1722.969 | | E(DIHE)=2253.773 E(IMPR)=346.658 E(VDW )=345.188 E(ELEC)=-16438.311 | | E(HARM)=0.000 E(CDIH)=18.280 E(NCS )=0.000 E(NOE )=26.592 | | 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)=-3360.646 E(kin)=6193.981 temperature=426.250 | | Etotal =-9554.627 grad(E)=32.552 E(BOND)=2018.271 E(ANGL)=1741.566 | | E(DIHE)=2274.770 E(IMPR)=342.868 E(VDW )=346.865 E(ELEC)=-16325.357 | | E(HARM)=0.000 E(CDIH)=15.251 E(NCS )=0.000 E(NOE )=31.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.260 E(kin)=42.305 temperature=2.911 | | Etotal =72.850 grad(E)=0.273 E(BOND)=34.301 E(ANGL)=35.565 | | E(DIHE)=8.508 E(IMPR)=11.408 E(VDW )=31.594 E(ELEC)=60.652 | | E(HARM)=0.000 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=4.739 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3262.875 E(kin)=6200.636 temperature=426.708 | | Etotal =-9463.511 grad(E)=32.665 E(BOND)=2025.614 E(ANGL)=1765.489 | | E(DIHE)=2274.467 E(IMPR)=354.632 E(VDW )=319.602 E(ELEC)=-16250.798 | | E(HARM)=0.000 E(CDIH)=15.517 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.483 E(kin)=53.246 temperature=3.664 | | Etotal =124.885 grad(E)=0.291 E(BOND)=35.062 E(ANGL)=41.126 | | E(DIHE)=8.956 E(IMPR)=24.610 E(VDW )=38.771 E(ELEC)=92.306 | | E(HARM)=0.000 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=4.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 velocity [A/ps] : -0.01813 0.00727 -0.01727 ang. mom. [amu A/ps] : 133953.59591 24612.40773-240031.59535 kin. ener. [Kcal/mol] : 0.19809 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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)=-3674.647 E(kin)=5846.288 temperature=402.323 | | Etotal =-9520.935 grad(E)=31.816 E(BOND)=2015.486 E(ANGL)=1772.735 | | E(DIHE)=2253.773 E(IMPR)=485.321 E(VDW )=345.188 E(ELEC)=-16438.311 | | E(HARM)=0.000 E(CDIH)=18.280 E(NCS )=0.000 E(NOE )=26.592 | | 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 593089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4030.700 E(kin)=5804.385 temperature=399.439 | | Etotal =-9835.084 grad(E)=31.292 E(BOND)=1977.975 E(ANGL)=1629.660 | | E(DIHE)=2289.807 E(IMPR)=376.318 E(VDW )=357.989 E(ELEC)=-16514.281 | | E(HARM)=0.000 E(CDIH)=14.686 E(NCS )=0.000 E(NOE )=32.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3930.699 E(kin)=5854.930 temperature=402.918 | | Etotal =-9785.629 grad(E)=31.445 E(BOND)=1950.037 E(ANGL)=1649.469 | | E(DIHE)=2265.547 E(IMPR)=390.601 E(VDW )=339.050 E(ELEC)=-16432.048 | | E(HARM)=0.000 E(CDIH)=18.680 E(NCS )=0.000 E(NOE )=33.035 | | 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 50 steps ----------------------- | E(kin)+E(total)=110.097 E(kin)=51.443 temperature=3.540 | | Etotal =83.483 grad(E)=0.234 E(BOND)=34.098 E(ANGL)=34.196 | | E(DIHE)=11.211 E(IMPR)=31.290 E(VDW )=15.084 E(ELEC)=36.210 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=5.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4093.690 E(kin)=5829.507 temperature=401.168 | | Etotal =-9923.196 grad(E)=31.108 E(BOND)=1909.649 E(ANGL)=1636.228 | | E(DIHE)=2292.459 E(IMPR)=365.159 E(VDW )=407.339 E(ELEC)=-16589.592 | | E(HARM)=0.000 E(CDIH)=20.499 E(NCS )=0.000 E(NOE )=35.063 | | 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)=-4061.753 E(kin)=5820.862 temperature=400.573 | | Etotal =-9882.614 grad(E)=31.265 E(BOND)=1934.552 E(ANGL)=1637.217 | | E(DIHE)=2291.830 E(IMPR)=374.262 E(VDW )=324.983 E(ELEC)=-16493.343 | | E(HARM)=0.000 E(CDIH)=15.760 E(NCS )=0.000 E(NOE )=32.125 | | 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)=53.511 E(kin)=47.168 temperature=3.246 | | Etotal =68.135 grad(E)=0.272 E(BOND)=40.106 E(ANGL)=26.343 | | E(DIHE)=6.987 E(IMPR)=12.328 E(VDW )=46.846 E(ELEC)=79.292 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=5.840 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3996.226 E(kin)=5837.896 temperature=401.745 | | Etotal =-9834.122 grad(E)=31.355 E(BOND)=1942.294 E(ANGL)=1643.343 | | E(DIHE)=2278.689 E(IMPR)=382.432 E(VDW )=332.017 E(ELEC)=-16462.695 | | E(HARM)=0.000 E(CDIH)=17.220 E(NCS )=0.000 E(NOE )=32.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=108.564 E(kin)=52.209 temperature=3.593 | | Etotal =90.318 grad(E)=0.269 E(BOND)=38.020 E(ANGL)=31.132 | | E(DIHE)=16.123 E(IMPR)=25.145 E(VDW )=35.504 E(ELEC)=68.837 | | E(HARM)=0.000 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=5.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4142.102 E(kin)=5889.202 temperature=405.276 | | Etotal =-10031.304 grad(E)=31.143 E(BOND)=1954.148 E(ANGL)=1548.365 | | E(DIHE)=2259.835 E(IMPR)=381.396 E(VDW )=360.326 E(ELEC)=-16577.847 | | E(HARM)=0.000 E(CDIH)=11.875 E(NCS )=0.000 E(NOE )=30.598 | | 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)=-4093.117 E(kin)=5820.890 temperature=400.575 | | Etotal =-9914.007 grad(E)=31.225 E(BOND)=1932.425 E(ANGL)=1607.843 | | E(DIHE)=2274.943 E(IMPR)=372.173 E(VDW )=361.185 E(ELEC)=-16506.963 | | E(HARM)=0.000 E(CDIH)=14.833 E(NCS )=0.000 E(NOE )=29.554 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.551 E(kin)=30.964 temperature=2.131 | | Etotal =38.015 grad(E)=0.110 E(BOND)=32.108 E(ANGL)=28.903 | | E(DIHE)=12.975 E(IMPR)=14.969 E(VDW )=28.488 E(ELEC)=63.923 | | E(HARM)=0.000 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=4.241 | | E(COUP)=0.000 E(CARB)=0.000 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)=-4028.523 E(kin)=5832.227 temperature=401.355 | | Etotal =-9860.750 grad(E)=31.312 E(BOND)=1939.004 E(ANGL)=1631.509 | | E(DIHE)=2277.440 E(IMPR)=379.012 E(VDW )=341.740 E(ELEC)=-16477.451 | | E(HARM)=0.000 E(CDIH)=16.424 E(NCS )=0.000 E(NOE )=31.571 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=99.981 E(kin)=46.915 temperature=3.229 | | Etotal =85.663 grad(E)=0.237 E(BOND)=36.455 E(ANGL)=34.708 | | E(DIHE)=15.249 E(IMPR)=22.795 E(VDW )=36.055 E(ELEC)=70.402 | | E(HARM)=0.000 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=5.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4098.425 E(kin)=5869.975 temperature=403.953 | | Etotal =-9968.400 grad(E)=31.113 E(BOND)=1904.634 E(ANGL)=1588.976 | | E(DIHE)=2280.683 E(IMPR)=371.706 E(VDW )=466.265 E(ELEC)=-16622.561 | | E(HARM)=0.000 E(CDIH)=17.180 E(NCS )=0.000 E(NOE )=24.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4123.918 E(kin)=5806.100 temperature=399.557 | | Etotal =-9930.018 grad(E)=31.217 E(BOND)=1937.111 E(ANGL)=1614.627 | | E(DIHE)=2266.869 E(IMPR)=369.381 E(VDW )=436.015 E(ELEC)=-16598.585 | | E(HARM)=0.000 E(CDIH)=13.634 E(NCS )=0.000 E(NOE )=30.930 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.413 E(kin)=41.698 temperature=2.870 | | Etotal =63.437 grad(E)=0.194 E(BOND)=34.316 E(ANGL)=24.333 | | E(DIHE)=10.868 E(IMPR)=10.831 E(VDW )=44.053 E(ELEC)=38.633 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=4.794 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4052.372 E(kin)=5825.696 temperature=400.906 | | Etotal =-9878.067 grad(E)=31.288 E(BOND)=1938.531 E(ANGL)=1627.289 | | E(DIHE)=2274.797 E(IMPR)=376.604 E(VDW )=365.308 E(ELEC)=-16507.734 | | E(HARM)=0.000 E(CDIH)=15.727 E(NCS )=0.000 E(NOE )=31.411 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.582 E(kin)=47.047 temperature=3.238 | | Etotal =86.077 grad(E)=0.230 E(BOND)=35.941 E(ANGL)=33.241 | | E(DIHE)=14.996 E(IMPR)=20.890 E(VDW )=55.916 E(ELEC)=82.715 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=5.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 velocity [A/ps] : -0.02696 0.06767 0.05167 ang. mom. [amu A/ps] : 233530.34687 235089.79363 20538.93749 kin. ener. [Kcal/mol] : 2.32306 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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)=-4252.512 E(kin)=5549.157 temperature=381.875 | | Etotal =-9801.669 grad(E)=31.013 E(BOND)=1873.909 E(ANGL)=1637.750 | | E(DIHE)=2280.683 E(IMPR)=520.389 E(VDW )=466.265 E(ELEC)=-16622.561 | | E(HARM)=0.000 E(CDIH)=17.180 E(NCS )=0.000 E(NOE )=24.717 | | 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 595229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4742.142 E(kin)=5472.206 temperature=376.580 | | Etotal =-10214.348 grad(E)=30.360 E(BOND)=1843.699 E(ANGL)=1506.018 | | E(DIHE)=2275.802 E(IMPR)=379.101 E(VDW )=430.941 E(ELEC)=-16695.398 | | E(HARM)=0.000 E(CDIH)=16.011 E(NCS )=0.000 E(NOE )=29.479 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4545.686 E(kin)=5508.302 temperature=379.064 | | Etotal =-10053.988 grad(E)=30.696 E(BOND)=1868.644 E(ANGL)=1571.252 | | E(DIHE)=2272.330 E(IMPR)=412.172 E(VDW )=374.913 E(ELEC)=-16595.855 | | E(HARM)=0.000 E(CDIH)=12.913 E(NCS )=0.000 E(NOE )=29.643 | | 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)=134.665 E(kin)=38.572 temperature=2.654 | | Etotal =117.466 grad(E)=0.249 E(BOND)=37.556 E(ANGL)=32.931 | | E(DIHE)=7.985 E(IMPR)=29.270 E(VDW )=35.708 E(ELEC)=49.556 | | E(HARM)=0.000 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=2.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4838.244 E(kin)=5432.137 temperature=373.822 | | Etotal =-10270.381 grad(E)=30.383 E(BOND)=1871.583 E(ANGL)=1564.136 | | E(DIHE)=2306.714 E(IMPR)=371.334 E(VDW )=532.302 E(ELEC)=-16956.392 | | E(HARM)=0.000 E(CDIH)=16.338 E(NCS )=0.000 E(NOE )=23.605 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4778.284 E(kin)=5460.119 temperature=375.748 | | Etotal =-10238.403 grad(E)=30.347 E(BOND)=1847.852 E(ANGL)=1529.306 | | E(DIHE)=2282.043 E(IMPR)=358.651 E(VDW )=490.213 E(ELEC)=-16792.718 | | E(HARM)=0.000 E(CDIH)=15.965 E(NCS )=0.000 E(NOE )=30.284 | | 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)=39.167 E(kin)=25.980 temperature=1.788 | | Etotal =48.674 grad(E)=0.129 E(BOND)=34.508 E(ANGL)=24.976 | | E(DIHE)=14.320 E(IMPR)=13.947 E(VDW )=33.434 E(ELEC)=83.174 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=8.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4661.985 E(kin)=5484.210 temperature=377.406 | | Etotal =-10146.195 grad(E)=30.522 E(BOND)=1858.248 E(ANGL)=1550.279 | | E(DIHE)=2277.187 E(IMPR)=385.412 E(VDW )=432.563 E(ELEC)=-16694.286 | | E(HARM)=0.000 E(CDIH)=14.439 E(NCS )=0.000 E(NOE )=29.963 | | 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 100 steps ----------------------- | E(kin)+E(total)=152.839 E(kin)=40.765 temperature=2.805 | | Etotal =128.786 grad(E)=0.264 E(BOND)=37.533 E(ANGL)=35.972 | | E(DIHE)=12.570 E(IMPR)=35.238 E(VDW )=67.231 E(ELEC)=119.898 | | E(HARM)=0.000 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=6.512 | | 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 597110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4914.976 E(kin)=5450.196 temperature=375.065 | | Etotal =-10365.172 grad(E)=30.030 E(BOND)=1857.867 E(ANGL)=1565.714 | | E(DIHE)=2274.920 E(IMPR)=362.933 E(VDW )=508.245 E(ELEC)=-16977.878 | | E(HARM)=0.000 E(CDIH)=10.614 E(NCS )=0.000 E(NOE )=32.414 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4883.037 E(kin)=5459.324 temperature=375.693 | | Etotal =-10342.361 grad(E)=30.143 E(BOND)=1832.306 E(ANGL)=1532.122 | | E(DIHE)=2288.083 E(IMPR)=363.117 E(VDW )=472.172 E(ELEC)=-16874.538 | | E(HARM)=0.000 E(CDIH)=16.151 E(NCS )=0.000 E(NOE )=28.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.293 E(kin)=24.561 temperature=1.690 | | Etotal =29.356 grad(E)=0.188 E(BOND)=37.707 E(ANGL)=18.631 | | E(DIHE)=11.146 E(IMPR)=14.355 E(VDW )=34.418 E(ELEC)=50.748 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=5.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4735.669 E(kin)=5475.915 temperature=376.835 | | Etotal =-10211.584 grad(E)=30.395 E(BOND)=1849.600 E(ANGL)=1544.227 | | E(DIHE)=2280.819 E(IMPR)=377.980 E(VDW )=445.766 E(ELEC)=-16754.370 | | E(HARM)=0.000 E(CDIH)=15.010 E(NCS )=0.000 E(NOE )=29.384 | | 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 150 steps ----------------------- | E(kin)+E(total)=163.000 E(kin)=38.034 temperature=2.617 | | Etotal =141.053 grad(E)=0.300 E(BOND)=39.530 E(ANGL)=32.429 | | E(DIHE)=13.158 E(IMPR)=31.733 E(VDW )=61.293 E(ELEC)=132.900 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=6.329 | | 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 598177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4987.580 E(kin)=5431.087 temperature=373.750 | | Etotal =-10418.667 grad(E)=29.564 E(BOND)=1864.628 E(ANGL)=1524.348 | | E(DIHE)=2269.750 E(IMPR)=338.791 E(VDW )=505.320 E(ELEC)=-16975.383 | | E(HARM)=0.000 E(CDIH)=19.525 E(NCS )=0.000 E(NOE )=34.355 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4978.835 E(kin)=5455.897 temperature=375.457 | | Etotal =-10434.733 grad(E)=29.981 E(BOND)=1829.552 E(ANGL)=1518.107 | | E(DIHE)=2267.200 E(IMPR)=345.327 E(VDW )=488.318 E(ELEC)=-16933.080 | | E(HARM)=0.000 E(CDIH)=14.874 E(NCS )=0.000 E(NOE )=34.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.800 E(kin)=41.869 temperature=2.881 | | Etotal =52.994 grad(E)=0.332 E(BOND)=33.366 E(ANGL)=31.677 | | E(DIHE)=8.454 E(IMPR)=13.060 E(VDW )=27.672 E(ELEC)=52.402 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=2.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4796.461 E(kin)=5470.911 temperature=376.491 | | Etotal =-10267.371 grad(E)=30.292 E(BOND)=1844.588 E(ANGL)=1537.697 | | E(DIHE)=2277.414 E(IMPR)=369.817 E(VDW )=456.404 E(ELEC)=-16799.048 | | E(HARM)=0.000 E(CDIH)=14.976 E(NCS )=0.000 E(NOE )=30.780 | | 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 200 steps ----------------------- | E(kin)+E(total)=177.285 E(kin)=39.979 temperature=2.751 | | Etotal =157.989 grad(E)=0.357 E(BOND)=39.060 E(ANGL)=34.169 | | E(DIHE)=13.509 E(IMPR)=31.588 E(VDW )=57.867 E(ELEC)=141.144 | | E(HARM)=0.000 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=6.099 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 velocity [A/ps] : 0.01052 -0.01039 -0.03006 ang. mom. [amu A/ps] : 14533.36123 -3801.82013 -89947.65420 kin. ener. [Kcal/mol] : 0.32678 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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)=-5188.992 E(kin)=5077.964 temperature=349.449 | | Etotal =-10266.956 grad(E)=29.487 E(BOND)=1831.641 E(ANGL)=1573.530 | | E(DIHE)=2269.750 E(IMPR)=474.307 E(VDW )=505.320 E(ELEC)=-16975.383 | | E(HARM)=0.000 E(CDIH)=19.525 E(NCS )=0.000 E(NOE )=34.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5599.050 E(kin)=5088.644 temperature=350.184 | | Etotal =-10687.694 grad(E)=28.792 E(BOND)=1786.946 E(ANGL)=1475.203 | | E(DIHE)=2256.635 E(IMPR)=378.533 E(VDW )=450.047 E(ELEC)=-17075.448 | | E(HARM)=0.000 E(CDIH)=13.290 E(NCS )=0.000 E(NOE )=27.101 | | 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)=-5428.666 E(kin)=5136.739 temperature=353.494 | | Etotal =-10565.405 grad(E)=28.865 E(BOND)=1770.892 E(ANGL)=1475.811 | | E(DIHE)=2273.215 E(IMPR)=374.205 E(VDW )=449.057 E(ELEC)=-16962.124 | | E(HARM)=0.000 E(CDIH)=14.126 E(NCS )=0.000 E(NOE )=39.413 | | 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 50 steps ----------------------- | E(kin)+E(total)=134.909 E(kin)=33.782 temperature=2.325 | | Etotal =123.016 grad(E)=0.244 E(BOND)=34.909 E(ANGL)=33.208 | | E(DIHE)=14.521 E(IMPR)=31.954 E(VDW )=29.942 E(ELEC)=37.882 | | E(HARM)=0.000 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=4.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5728.330 E(kin)=5104.795 temperature=351.296 | | Etotal =-10833.125 grad(E)=28.276 E(BOND)=1709.226 E(ANGL)=1428.389 | | E(DIHE)=2274.846 E(IMPR)=345.444 E(VDW )=476.001 E(ELEC)=-17127.099 | | E(HARM)=0.000 E(CDIH)=18.017 E(NCS )=0.000 E(NOE )=42.051 | | 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)=-5695.686 E(kin)=5101.196 temperature=351.048 | | Etotal =-10796.883 grad(E)=28.513 E(BOND)=1744.561 E(ANGL)=1433.219 | | E(DIHE)=2264.369 E(IMPR)=351.155 E(VDW )=466.786 E(ELEC)=-17103.379 | | E(HARM)=0.000 E(CDIH)=15.040 E(NCS )=0.000 E(NOE )=31.367 | | 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)=43.158 E(kin)=30.571 temperature=2.104 | | Etotal =41.643 grad(E)=0.234 E(BOND)=36.477 E(ANGL)=24.955 | | E(DIHE)=5.245 E(IMPR)=10.173 E(VDW )=14.722 E(ELEC)=43.889 | | E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=3.515 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5562.176 E(kin)=5118.967 temperature=352.271 | | Etotal =-10681.144 grad(E)=28.689 E(BOND)=1757.727 E(ANGL)=1454.515 | | E(DIHE)=2268.792 E(IMPR)=362.680 E(VDW )=457.922 E(ELEC)=-17032.752 | | E(HARM)=0.000 E(CDIH)=14.583 E(NCS )=0.000 E(NOE )=35.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.903 E(kin)=36.793 temperature=2.532 | | Etotal =147.747 grad(E)=0.297 E(BOND)=38.051 E(ANGL)=36.281 | | E(DIHE)=11.779 E(IMPR)=26.365 E(VDW )=25.203 E(ELEC)=81.663 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=5.676 | | 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 599104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5770.062 E(kin)=5098.576 temperature=350.868 | | Etotal =-10868.638 grad(E)=28.327 E(BOND)=1736.523 E(ANGL)=1441.059 | | E(DIHE)=2265.773 E(IMPR)=335.120 E(VDW )=554.602 E(ELEC)=-17248.758 | | E(HARM)=0.000 E(CDIH)=10.085 E(NCS )=0.000 E(NOE )=36.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5774.277 E(kin)=5091.524 temperature=350.382 | | Etotal =-10865.800 grad(E)=28.401 E(BOND)=1737.815 E(ANGL)=1425.497 | | E(DIHE)=2260.641 E(IMPR)=345.443 E(VDW )=515.697 E(ELEC)=-17198.822 | | E(HARM)=0.000 E(CDIH)=14.556 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.104 E(kin)=21.666 temperature=1.491 | | Etotal =23.271 grad(E)=0.148 E(BOND)=30.663 E(ANGL)=18.884 | | E(DIHE)=11.212 E(IMPR)=13.320 E(VDW )=42.950 E(ELEC)=48.245 | | E(HARM)=0.000 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=5.097 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5632.876 E(kin)=5109.819 temperature=351.641 | | Etotal =-10742.696 grad(E)=28.593 E(BOND)=1751.089 E(ANGL)=1444.842 | | E(DIHE)=2266.075 E(IMPR)=356.934 E(VDW )=477.180 E(ELEC)=-17088.108 | | E(HARM)=0.000 E(CDIH)=14.574 E(NCS )=0.000 E(NOE )=34.718 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.419 E(kin)=35.019 temperature=2.410 | | Etotal =149.367 grad(E)=0.291 E(BOND)=36.970 E(ANGL)=34.402 | | E(DIHE)=12.214 E(IMPR)=24.260 E(VDW )=42.192 E(ELEC)=106.539 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=5.572 | | 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 601288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5781.450 E(kin)=5076.977 temperature=349.381 | | Etotal =-10858.426 grad(E)=28.604 E(BOND)=1766.976 E(ANGL)=1434.250 | | E(DIHE)=2257.929 E(IMPR)=382.768 E(VDW )=515.988 E(ELEC)=-17259.230 | | E(HARM)=0.000 E(CDIH)=13.868 E(NCS )=0.000 E(NOE )=29.024 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5770.083 E(kin)=5087.127 temperature=350.080 | | Etotal =-10857.210 grad(E)=28.425 E(BOND)=1740.295 E(ANGL)=1430.540 | | E(DIHE)=2272.762 E(IMPR)=349.202 E(VDW )=531.190 E(ELEC)=-17228.782 | | E(HARM)=0.000 E(CDIH)=12.965 E(NCS )=0.000 E(NOE )=34.619 | | 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)=25.425 E(kin)=28.923 temperature=1.990 | | Etotal =36.132 grad(E)=0.129 E(BOND)=26.035 E(ANGL)=24.668 | | E(DIHE)=7.680 E(IMPR)=24.487 E(VDW )=15.848 E(ELEC)=26.845 | | E(HARM)=0.000 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=3.588 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5667.178 E(kin)=5104.146 temperature=351.251 | | Etotal =-10771.324 grad(E)=28.551 E(BOND)=1748.391 E(ANGL)=1441.267 | | E(DIHE)=2267.747 E(IMPR)=355.001 E(VDW )=490.682 E(ELEC)=-17123.277 | | E(HARM)=0.000 E(CDIH)=14.172 E(NCS )=0.000 E(NOE )=34.693 | | 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 200 steps ----------------------- | E(kin)+E(total)=158.803 E(kin)=35.006 temperature=2.409 | | Etotal =139.707 grad(E)=0.270 E(BOND)=34.877 E(ANGL)=32.835 | | E(DIHE)=11.619 E(IMPR)=24.547 E(VDW )=44.100 E(ELEC)=111.371 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=5.148 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 velocity [A/ps] : -0.00133 -0.01527 -0.03402 ang. mom. [amu A/ps] :-234158.37844-136054.07479 100066.10023 kin. ener. [Kcal/mol] : 0.40557 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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)=-5954.793 E(kin)=4734.513 temperature=325.814 | | Etotal =-10689.306 grad(E)=28.652 E(BOND)=1736.727 E(ANGL)=1480.512 | | E(DIHE)=2257.929 E(IMPR)=535.875 E(VDW )=515.988 E(ELEC)=-17259.230 | | E(HARM)=0.000 E(CDIH)=13.868 E(NCS )=0.000 E(NOE )=29.024 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6493.911 E(kin)=4790.839 temperature=329.690 | | Etotal =-11284.751 grad(E)=27.821 E(BOND)=1666.252 E(ANGL)=1363.674 | | E(DIHE)=2274.907 E(IMPR)=322.010 E(VDW )=664.724 E(ELEC)=-17615.965 | | E(HARM)=0.000 E(CDIH)=10.918 E(NCS )=0.000 E(NOE )=28.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6293.143 E(kin)=4790.436 temperature=329.663 | | Etotal =-11083.579 grad(E)=28.217 E(BOND)=1695.201 E(ANGL)=1395.060 | | E(DIHE)=2270.599 E(IMPR)=367.738 E(VDW )=544.430 E(ELEC)=-17403.012 | | E(HARM)=0.000 E(CDIH)=13.054 E(NCS )=0.000 E(NOE )=33.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.195 E(kin)=45.406 temperature=3.125 | | Etotal =144.060 grad(E)=0.334 E(BOND)=31.468 E(ANGL)=29.596 | | E(DIHE)=8.278 E(IMPR)=49.984 E(VDW )=60.833 E(ELEC)=123.460 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=4.127 | | 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 605427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6711.219 E(kin)=4714.958 temperature=324.468 | | Etotal =-11426.178 grad(E)=27.696 E(BOND)=1665.780 E(ANGL)=1357.689 | | E(DIHE)=2259.452 E(IMPR)=331.076 E(VDW )=644.797 E(ELEC)=-17742.545 | | E(HARM)=0.000 E(CDIH)=12.345 E(NCS )=0.000 E(NOE )=45.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6603.661 E(kin)=4747.820 temperature=326.730 | | Etotal =-11351.481 grad(E)=27.757 E(BOND)=1663.756 E(ANGL)=1350.963 | | E(DIHE)=2266.190 E(IMPR)=332.240 E(VDW )=653.569 E(ELEC)=-17665.332 | | E(HARM)=0.000 E(CDIH)=13.872 E(NCS )=0.000 E(NOE )=33.261 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.651 E(kin)=28.634 temperature=1.971 | | Etotal =70.143 grad(E)=0.173 E(BOND)=25.240 E(ANGL)=21.699 | | E(DIHE)=7.709 E(IMPR)=13.827 E(VDW )=16.239 E(ELEC)=40.493 | | E(HARM)=0.000 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=5.709 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6448.402 E(kin)=4769.128 temperature=328.196 | | Etotal =-11217.530 grad(E)=27.987 E(BOND)=1679.479 E(ANGL)=1373.012 | | E(DIHE)=2268.394 E(IMPR)=349.989 E(VDW )=599.000 E(ELEC)=-17534.172 | | E(HARM)=0.000 E(CDIH)=13.463 E(NCS )=0.000 E(NOE )=33.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=201.689 E(kin)=43.530 temperature=2.996 | | Etotal =175.441 grad(E)=0.352 E(BOND)=32.570 E(ANGL)=34.052 | | E(DIHE)=8.297 E(IMPR)=40.741 E(VDW )=70.427 E(ELEC)=160.137 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=4.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6754.481 E(kin)=4746.067 temperature=326.609 | | Etotal =-11500.548 grad(E)=27.394 E(BOND)=1652.427 E(ANGL)=1359.051 | | E(DIHE)=2245.616 E(IMPR)=321.298 E(VDW )=659.277 E(ELEC)=-17793.526 | | E(HARM)=0.000 E(CDIH)=12.682 E(NCS )=0.000 E(NOE )=42.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6720.331 E(kin)=4728.467 temperature=325.398 | | Etotal =-11448.798 grad(E)=27.531 E(BOND)=1646.733 E(ANGL)=1338.840 | | E(DIHE)=2259.517 E(IMPR)=323.803 E(VDW )=669.010 E(ELEC)=-17730.635 | | E(HARM)=0.000 E(CDIH)=11.701 E(NCS )=0.000 E(NOE )=32.233 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.669 E(kin)=25.252 temperature=1.738 | | Etotal =35.960 grad(E)=0.212 E(BOND)=22.869 E(ANGL)=23.047 | | E(DIHE)=9.916 E(IMPR)=11.970 E(VDW )=20.134 E(ELEC)=25.751 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=7.613 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6539.045 E(kin)=4755.574 temperature=327.263 | | Etotal =-11294.619 grad(E)=27.835 E(BOND)=1668.563 E(ANGL)=1361.621 | | E(DIHE)=2265.435 E(IMPR)=341.260 E(VDW )=622.336 E(ELEC)=-17599.659 | | E(HARM)=0.000 E(CDIH)=12.876 E(NCS )=0.000 E(NOE )=32.948 | | 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 150 steps ----------------------- | E(kin)+E(total)=209.136 E(kin)=42.932 temperature=2.954 | | Etotal =181.208 grad(E)=0.379 E(BOND)=33.464 E(ANGL)=34.779 | | E(DIHE)=9.807 E(IMPR)=36.148 E(VDW )=67.313 E(ELEC)=160.917 | | E(HARM)=0.000 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=6.010 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 609215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6786.101 E(kin)=4718.905 temperature=324.740 | | Etotal =-11505.006 grad(E)=27.648 E(BOND)=1643.879 E(ANGL)=1338.323 | | E(DIHE)=2255.293 E(IMPR)=340.142 E(VDW )=615.360 E(ELEC)=-17751.440 | | E(HARM)=0.000 E(CDIH)=15.136 E(NCS )=0.000 E(NOE )=38.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6776.010 E(kin)=4727.129 temperature=325.306 | | Etotal =-11503.140 grad(E)=27.468 E(BOND)=1644.928 E(ANGL)=1330.496 | | E(DIHE)=2249.784 E(IMPR)=319.649 E(VDW )=636.449 E(ELEC)=-17736.637 | | E(HARM)=0.000 E(CDIH)=13.152 E(NCS )=0.000 E(NOE )=39.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.941 E(kin)=26.251 temperature=1.807 | | Etotal =27.700 grad(E)=0.210 E(BOND)=25.890 E(ANGL)=19.587 | | E(DIHE)=5.784 E(IMPR)=9.390 E(VDW )=16.301 E(ELEC)=19.404 | | E(HARM)=0.000 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=3.309 | | 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)=-6598.286 E(kin)=4748.463 temperature=326.774 | | Etotal =-11346.749 grad(E)=27.743 E(BOND)=1662.654 E(ANGL)=1353.840 | | E(DIHE)=2261.522 E(IMPR)=335.858 E(VDW )=625.865 E(ELEC)=-17633.904 | | E(HARM)=0.000 E(CDIH)=12.945 E(NCS )=0.000 E(NOE )=34.471 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=208.249 E(kin)=41.309 temperature=2.843 | | Etotal =181.581 grad(E)=0.380 E(BOND)=33.350 E(ANGL)=34.420 | | E(DIHE)=11.244 E(IMPR)=33.009 E(VDW )=59.178 E(ELEC)=151.766 | | E(HARM)=0.000 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=6.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 velocity [A/ps] : 0.00013 -0.00694 -0.00474 ang. mom. [amu A/ps] : 34344.67180-101188.94902-133268.49932 kin. ener. [Kcal/mol] : 0.02057 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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)=-6992.015 E(kin)=4364.013 temperature=300.317 | | Etotal =-11356.027 grad(E)=27.867 E(BOND)=1615.179 E(ANGL)=1383.695 | | E(DIHE)=2255.293 E(IMPR)=472.448 E(VDW )=615.360 E(ELEC)=-17751.440 | | E(HARM)=0.000 E(CDIH)=15.136 E(NCS )=0.000 E(NOE )=38.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7439.396 E(kin)=4423.196 temperature=304.390 | | Etotal =-11862.593 grad(E)=27.115 E(BOND)=1551.628 E(ANGL)=1280.914 | | E(DIHE)=2278.987 E(IMPR)=276.844 E(VDW )=684.104 E(ELEC)=-17989.191 | | E(HARM)=0.000 E(CDIH)=13.116 E(NCS )=0.000 E(NOE )=41.005 | | 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)=-7251.667 E(kin)=4415.876 temperature=303.887 | | Etotal =-11667.544 grad(E)=27.296 E(BOND)=1594.428 E(ANGL)=1300.527 | | E(DIHE)=2269.288 E(IMPR)=339.192 E(VDW )=669.545 E(ELEC)=-17890.810 | | E(HARM)=0.000 E(CDIH)=12.899 E(NCS )=0.000 E(NOE )=37.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.037 E(kin)=35.017 temperature=2.410 | | Etotal =123.857 grad(E)=0.295 E(BOND)=31.329 E(ANGL)=34.088 | | E(DIHE)=7.123 E(IMPR)=34.036 E(VDW )=22.014 E(ELEC)=93.876 | | E(HARM)=0.000 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=4.901 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7524.183 E(kin)=4309.604 temperature=296.573 | | Etotal =-11833.787 grad(E)=26.987 E(BOND)=1581.742 E(ANGL)=1294.254 | | E(DIHE)=2262.741 E(IMPR)=310.563 E(VDW )=663.613 E(ELEC)=-17993.913 | | E(HARM)=0.000 E(CDIH)=10.564 E(NCS )=0.000 E(NOE )=36.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7488.171 E(kin)=4366.641 temperature=300.498 | | Etotal =-11854.813 grad(E)=26.929 E(BOND)=1570.314 E(ANGL)=1270.107 | | E(DIHE)=2271.402 E(IMPR)=306.374 E(VDW )=709.926 E(ELEC)=-18027.565 | | E(HARM)=0.000 E(CDIH)=12.859 E(NCS )=0.000 E(NOE )=31.771 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.458 E(kin)=37.349 temperature=2.570 | | Etotal =45.091 grad(E)=0.269 E(BOND)=33.819 E(ANGL)=21.853 | | E(DIHE)=6.635 E(IMPR)=12.520 E(VDW )=20.392 E(ELEC)=31.634 | | E(HARM)=0.000 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=5.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7369.919 E(kin)=4391.259 temperature=302.192 | | Etotal =-11761.178 grad(E)=27.113 E(BOND)=1582.371 E(ANGL)=1285.317 | | E(DIHE)=2270.345 E(IMPR)=322.783 E(VDW )=689.735 E(ELEC)=-17959.188 | | E(HARM)=0.000 E(CDIH)=12.879 E(NCS )=0.000 E(NOE )=34.579 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.411 E(kin)=43.779 temperature=3.013 | | Etotal =132.115 grad(E)=0.337 E(BOND)=34.756 E(ANGL)=32.421 | | E(DIHE)=6.964 E(IMPR)=30.444 E(VDW )=29.290 E(ELEC)=97.889 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=5.780 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 612227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7604.613 E(kin)=4431.241 temperature=304.944 | | Etotal =-12035.854 grad(E)=26.252 E(BOND)=1525.584 E(ANGL)=1225.098 | | E(DIHE)=2287.730 E(IMPR)=291.597 E(VDW )=821.721 E(ELEC)=-18231.432 | | E(HARM)=0.000 E(CDIH)=14.414 E(NCS )=0.000 E(NOE )=29.434 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7555.469 E(kin)=4371.535 temperature=300.835 | | Etotal =-11927.004 grad(E)=26.850 E(BOND)=1553.209 E(ANGL)=1243.283 | | E(DIHE)=2270.092 E(IMPR)=306.236 E(VDW )=710.795 E(ELEC)=-18058.449 | | E(HARM)=0.000 E(CDIH)=13.347 E(NCS )=0.000 E(NOE )=34.483 | | 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)=24.266 E(kin)=29.790 temperature=2.050 | | Etotal =39.689 grad(E)=0.266 E(BOND)=22.392 E(ANGL)=22.980 | | E(DIHE)=8.588 E(IMPR)=13.521 E(VDW )=48.961 E(ELEC)=74.090 | | E(HARM)=0.000 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=5.733 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7431.769 E(kin)=4384.684 temperature=301.740 | | Etotal =-11816.454 grad(E)=27.025 E(BOND)=1572.650 E(ANGL)=1271.306 | | E(DIHE)=2270.261 E(IMPR)=317.267 E(VDW )=696.755 E(ELEC)=-17992.275 | | E(HARM)=0.000 E(CDIH)=13.035 E(NCS )=0.000 E(NOE )=34.547 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.418 E(kin)=40.743 temperature=2.804 | | Etotal =135.174 grad(E)=0.338 E(BOND)=34.080 E(ANGL)=35.629 | | E(DIHE)=7.545 E(IMPR)=27.197 E(VDW )=38.335 E(ELEC)=102.017 | | E(HARM)=0.000 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=5.764 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7613.475 E(kin)=4395.418 temperature=302.479 | | Etotal =-12008.893 grad(E)=26.788 E(BOND)=1590.337 E(ANGL)=1247.953 | | E(DIHE)=2266.728 E(IMPR)=285.067 E(VDW )=754.415 E(ELEC)=-18204.940 | | E(HARM)=0.000 E(CDIH)=11.294 E(NCS )=0.000 E(NOE )=40.253 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7621.441 E(kin)=4360.436 temperature=300.071 | | Etotal =-11981.877 grad(E)=26.829 E(BOND)=1562.699 E(ANGL)=1248.648 | | E(DIHE)=2275.088 E(IMPR)=305.118 E(VDW )=769.308 E(ELEC)=-18184.833 | | E(HARM)=0.000 E(CDIH)=12.839 E(NCS )=0.000 E(NOE )=29.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.761 E(kin)=33.323 temperature=2.293 | | Etotal =34.903 grad(E)=0.208 E(BOND)=24.669 E(ANGL)=24.095 | | E(DIHE)=6.529 E(IMPR)=7.690 E(VDW )=59.125 E(ELEC)=60.538 | | E(HARM)=0.000 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=4.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7479.187 E(kin)=4378.622 temperature=301.323 | | Etotal =-11857.809 grad(E)=26.976 E(BOND)=1570.162 E(ANGL)=1265.641 | | E(DIHE)=2271.467 E(IMPR)=314.230 E(VDW )=714.893 E(ELEC)=-18040.414 | | E(HARM)=0.000 E(CDIH)=12.986 E(NCS )=0.000 E(NOE )=33.224 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.424 E(kin)=40.409 temperature=2.781 | | Etotal =138.345 grad(E)=0.322 E(BOND)=32.277 E(ANGL)=34.546 | | E(DIHE)=7.598 E(IMPR)=24.438 E(VDW )=54.434 E(ELEC)=125.196 | | E(HARM)=0.000 E(CDIH)=2.917 E(NCS )=0.000 E(NOE )=6.028 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 velocity [A/ps] : 0.02916 0.03439 0.04736 ang. mom. [amu A/ps] : -97630.31264-132257.53503-133160.90784 kin. ener. [Kcal/mol] : 1.24558 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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)=-7973.847 E(kin)=3928.034 temperature=270.315 | | Etotal =-11901.881 grad(E)=27.112 E(BOND)=1564.649 E(ANGL)=1291.037 | | E(DIHE)=2266.728 E(IMPR)=374.683 E(VDW )=754.415 E(ELEC)=-18204.940 | | E(HARM)=0.000 E(CDIH)=11.294 E(NCS )=0.000 E(NOE )=40.253 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8356.228 E(kin)=3990.052 temperature=274.583 | | Etotal =-12346.280 grad(E)=26.148 E(BOND)=1514.845 E(ANGL)=1162.098 | | E(DIHE)=2281.176 E(IMPR)=290.800 E(VDW )=664.851 E(ELEC)=-18299.095 | | E(HARM)=0.000 E(CDIH)=13.304 E(NCS )=0.000 E(NOE )=25.740 | | 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)=-8181.486 E(kin)=4043.800 temperature=278.281 | | Etotal =-12225.286 grad(E)=26.422 E(BOND)=1525.999 E(ANGL)=1179.889 | | E(DIHE)=2280.301 E(IMPR)=294.286 E(VDW )=675.100 E(ELEC)=-18224.831 | | E(HARM)=0.000 E(CDIH)=11.864 E(NCS )=0.000 E(NOE )=32.105 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.090 E(kin)=32.539 temperature=2.239 | | Etotal =122.961 grad(E)=0.229 E(BOND)=28.409 E(ANGL)=36.912 | | E(DIHE)=5.478 E(IMPR)=15.805 E(VDW )=40.537 E(ELEC)=42.474 | | E(HARM)=0.000 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=3.896 | | 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 612338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8389.098 E(kin)=4022.131 temperature=276.790 | | Etotal =-12411.229 grad(E)=25.895 E(BOND)=1488.280 E(ANGL)=1175.836 | | E(DIHE)=2285.422 E(IMPR)=271.554 E(VDW )=720.944 E(ELEC)=-18402.289 | | E(HARM)=0.000 E(CDIH)=13.536 E(NCS )=0.000 E(NOE )=35.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8357.221 E(kin)=4000.431 temperature=275.297 | | Etotal =-12357.652 grad(E)=26.133 E(BOND)=1504.918 E(ANGL)=1159.456 | | E(DIHE)=2281.915 E(IMPR)=283.903 E(VDW )=690.876 E(ELEC)=-18327.300 | | E(HARM)=0.000 E(CDIH)=12.173 E(NCS )=0.000 E(NOE )=36.407 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.881 E(kin)=24.446 temperature=1.682 | | Etotal =28.236 grad(E)=0.133 E(BOND)=23.194 E(ANGL)=16.622 | | E(DIHE)=6.772 E(IMPR)=9.456 E(VDW )=23.114 E(ELEC)=40.795 | | E(HARM)=0.000 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=6.050 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8269.354 E(kin)=4022.115 temperature=276.789 | | Etotal =-12291.469 grad(E)=26.277 E(BOND)=1515.458 E(ANGL)=1169.672 | | E(DIHE)=2281.108 E(IMPR)=289.094 E(VDW )=682.988 E(ELEC)=-18276.065 | | E(HARM)=0.000 E(CDIH)=12.019 E(NCS )=0.000 E(NOE )=34.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.536 E(kin)=36.034 temperature=2.480 | | Etotal =111.079 grad(E)=0.236 E(BOND)=27.993 E(ANGL)=30.393 | | E(DIHE)=6.212 E(IMPR)=14.020 E(VDW )=33.926 E(ELEC)=66.024 | | E(HARM)=0.000 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=5.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8437.121 E(kin)=4008.970 temperature=275.884 | | Etotal =-12446.091 grad(E)=25.996 E(BOND)=1498.244 E(ANGL)=1119.324 | | E(DIHE)=2288.127 E(IMPR)=262.532 E(VDW )=720.648 E(ELEC)=-18383.150 | | E(HARM)=0.000 E(CDIH)=15.587 E(NCS )=0.000 E(NOE )=32.596 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8399.047 E(kin)=4002.297 temperature=275.425 | | Etotal =-12401.344 grad(E)=26.071 E(BOND)=1506.590 E(ANGL)=1157.039 | | E(DIHE)=2280.550 E(IMPR)=280.853 E(VDW )=774.108 E(ELEC)=-18446.162 | | E(HARM)=0.000 E(CDIH)=15.922 E(NCS )=0.000 E(NOE )=29.756 | | 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)=10.426 E(kin)=24.591 temperature=1.692 | | Etotal =28.926 grad(E)=0.200 E(BOND)=23.019 E(ANGL)=24.794 | | E(DIHE)=6.543 E(IMPR)=9.973 E(VDW )=28.357 E(ELEC)=30.735 | | E(HARM)=0.000 E(CDIH)=3.402 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 150 steps ----------------------------- | E(kin)+E(total)=-8312.585 E(kin)=4015.509 temperature=276.335 | | Etotal =-12328.094 grad(E)=26.209 E(BOND)=1512.502 E(ANGL)=1165.461 | | E(DIHE)=2280.922 E(IMPR)=286.347 E(VDW )=713.362 E(ELEC)=-18332.764 | | E(HARM)=0.000 E(CDIH)=13.320 E(NCS )=0.000 E(NOE )=32.756 | | 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 150 steps ----------------------- | E(kin)+E(total)=120.904 E(kin)=33.977 temperature=2.338 | | Etotal =105.770 grad(E)=0.245 E(BOND)=26.768 E(ANGL)=29.261 | | E(DIHE)=6.330 E(IMPR)=13.390 E(VDW )=53.670 E(ELEC)=98.237 | | E(HARM)=0.000 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=5.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8571.689 E(kin)=4038.072 temperature=277.887 | | Etotal =-12609.761 grad(E)=25.881 E(BOND)=1501.879 E(ANGL)=1136.980 | | E(DIHE)=2261.351 E(IMPR)=283.557 E(VDW )=861.780 E(ELEC)=-18713.922 | | E(HARM)=0.000 E(CDIH)=20.835 E(NCS )=0.000 E(NOE )=37.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8496.933 E(kin)=4013.712 temperature=276.211 | | Etotal =-12510.645 grad(E)=25.885 E(BOND)=1499.613 E(ANGL)=1146.994 | | E(DIHE)=2282.675 E(IMPR)=277.050 E(VDW )=812.389 E(ELEC)=-18577.277 | | E(HARM)=0.000 E(CDIH)=12.618 E(NCS )=0.000 E(NOE )=35.294 | | 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)=42.062 E(kin)=23.069 temperature=1.588 | | Etotal =51.830 grad(E)=0.187 E(BOND)=20.852 E(ANGL)=17.434 | | E(DIHE)=10.791 E(IMPR)=13.401 E(VDW )=37.090 E(ELEC)=84.631 | | E(HARM)=0.000 E(CDIH)=2.577 E(NCS )=0.000 E(NOE )=3.637 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8358.672 E(kin)=4015.060 temperature=276.304 | | Etotal =-12373.732 grad(E)=26.128 E(BOND)=1509.280 E(ANGL)=1160.845 | | E(DIHE)=2281.360 E(IMPR)=284.023 E(VDW )=738.118 E(ELEC)=-18393.893 | | E(HARM)=0.000 E(CDIH)=13.144 E(NCS )=0.000 E(NOE )=33.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.333 E(kin)=31.615 temperature=2.176 | | Etotal =123.736 grad(E)=0.271 E(BOND)=26.024 E(ANGL)=27.966 | | E(DIHE)=7.729 E(IMPR)=13.985 E(VDW )=65.901 E(ELEC)=142.262 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=4.944 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 velocity [A/ps] : -0.00757 -0.03102 0.03740 ang. mom. [amu A/ps] : 145204.54898 -18310.56700 21546.52853 kin. ener. [Kcal/mol] : 0.70442 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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)=-8871.361 E(kin)=3632.578 temperature=249.982 | | Etotal =-12503.939 grad(E)=26.427 E(BOND)=1477.270 E(ANGL)=1179.541 | | E(DIHE)=2261.351 E(IMPR)=371.427 E(VDW )=861.780 E(ELEC)=-18713.922 | | E(HARM)=0.000 E(CDIH)=20.835 E(NCS )=0.000 E(NOE )=37.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9225.173 E(kin)=3645.113 temperature=250.845 | | Etotal =-12870.286 grad(E)=25.028 E(BOND)=1456.714 E(ANGL)=1098.712 | | E(DIHE)=2282.138 E(IMPR)=261.916 E(VDW )=780.205 E(ELEC)=-18798.536 | | E(HARM)=0.000 E(CDIH)=16.107 E(NCS )=0.000 E(NOE )=32.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9075.621 E(kin)=3675.497 temperature=252.936 | | Etotal =-12751.119 grad(E)=25.313 E(BOND)=1437.110 E(ANGL)=1115.683 | | E(DIHE)=2289.551 E(IMPR)=280.815 E(VDW )=839.278 E(ELEC)=-18762.270 | | E(HARM)=0.000 E(CDIH)=12.513 E(NCS )=0.000 E(NOE )=36.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.889 E(kin)=30.655 temperature=2.110 | | Etotal =83.948 grad(E)=0.240 E(BOND)=32.611 E(ANGL)=30.436 | | E(DIHE)=7.576 E(IMPR)=19.468 E(VDW )=21.720 E(ELEC)=32.171 | | E(HARM)=0.000 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=2.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9292.656 E(kin)=3622.469 temperature=249.287 | | Etotal =-12915.124 grad(E)=25.260 E(BOND)=1499.788 E(ANGL)=1067.490 | | E(DIHE)=2270.565 E(IMPR)=276.034 E(VDW )=848.148 E(ELEC)=-18922.903 | | E(HARM)=0.000 E(CDIH)=9.087 E(NCS )=0.000 E(NOE )=36.666 | | 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)=-9251.474 E(kin)=3640.819 temperature=250.550 | | Etotal =-12892.293 grad(E)=25.025 E(BOND)=1424.470 E(ANGL)=1086.101 | | E(DIHE)=2275.286 E(IMPR)=267.367 E(VDW )=833.072 E(ELEC)=-18825.981 | | E(HARM)=0.000 E(CDIH)=15.227 E(NCS )=0.000 E(NOE )=32.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.870 E(kin)=23.275 temperature=1.602 | | Etotal =34.609 grad(E)=0.159 E(BOND)=26.183 E(ANGL)=17.495 | | E(DIHE)=9.901 E(IMPR)=9.334 E(VDW )=18.120 E(ELEC)=44.248 | | E(HARM)=0.000 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=2.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9163.548 E(kin)=3658.158 temperature=251.743 | | Etotal =-12821.706 grad(E)=25.169 E(BOND)=1430.790 E(ANGL)=1100.892 | | E(DIHE)=2282.418 E(IMPR)=274.091 E(VDW )=836.175 E(ELEC)=-18794.126 | | E(HARM)=0.000 E(CDIH)=13.870 E(NCS )=0.000 E(NOE )=34.183 | | 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 100 steps ----------------------- | E(kin)+E(total)=111.151 E(kin)=32.270 temperature=2.221 | | Etotal =95.420 grad(E)=0.250 E(BOND)=30.240 E(ANGL)=28.896 | | E(DIHE)=11.339 E(IMPR)=16.682 E(VDW )=20.240 E(ELEC)=50.112 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=3.219 | | 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 617077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9382.899 E(kin)=3602.668 temperature=247.924 | | Etotal =-12985.567 grad(E)=25.161 E(BOND)=1449.159 E(ANGL)=1060.023 | | E(DIHE)=2280.329 E(IMPR)=272.224 E(VDW )=878.380 E(ELEC)=-18975.603 | | E(HARM)=0.000 E(CDIH)=18.186 E(NCS )=0.000 E(NOE )=31.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9360.305 E(kin)=3643.803 temperature=250.755 | | Etotal =-13004.108 grad(E)=24.830 E(BOND)=1409.663 E(ANGL)=1059.080 | | E(DIHE)=2271.914 E(IMPR)=262.025 E(VDW )=858.851 E(ELEC)=-18912.829 | | E(HARM)=0.000 E(CDIH)=12.858 E(NCS )=0.000 E(NOE )=34.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.570 E(kin)=26.268 temperature=1.808 | | Etotal =24.579 grad(E)=0.230 E(BOND)=27.688 E(ANGL)=20.738 | | E(DIHE)=6.575 E(IMPR)=10.761 E(VDW )=29.890 E(ELEC)=38.963 | | E(HARM)=0.000 E(CDIH)=3.125 E(NCS )=0.000 E(NOE )=4.401 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9229.133 E(kin)=3653.373 temperature=251.413 | | Etotal =-12882.506 grad(E)=25.056 E(BOND)=1423.748 E(ANGL)=1086.955 | | E(DIHE)=2278.917 E(IMPR)=270.069 E(VDW )=843.734 E(ELEC)=-18833.694 | | E(HARM)=0.000 E(CDIH)=13.533 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.419 E(kin)=31.146 temperature=2.143 | | Etotal =116.897 grad(E)=0.291 E(BOND)=31.054 E(ANGL)=32.993 | | E(DIHE)=11.165 E(IMPR)=16.015 E(VDW )=26.176 E(ELEC)=72.879 | | E(HARM)=0.000 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=3.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9443.718 E(kin)=3648.613 temperature=251.086 | | Etotal =-13092.331 grad(E)=24.595 E(BOND)=1423.046 E(ANGL)=1022.109 | | E(DIHE)=2276.697 E(IMPR)=271.890 E(VDW )=901.631 E(ELEC)=-19035.383 | | E(HARM)=0.000 E(CDIH)=9.644 E(NCS )=0.000 E(NOE )=38.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9417.588 E(kin)=3640.663 temperature=250.539 | | Etotal =-13058.250 grad(E)=24.752 E(BOND)=1407.449 E(ANGL)=1050.416 | | E(DIHE)=2277.013 E(IMPR)=259.789 E(VDW )=888.071 E(ELEC)=-18990.675 | | E(HARM)=0.000 E(CDIH)=11.281 E(NCS )=0.000 E(NOE )=38.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.592 E(kin)=21.436 temperature=1.475 | | Etotal =31.995 grad(E)=0.272 E(BOND)=24.443 E(ANGL)=25.614 | | E(DIHE)=5.724 E(IMPR)=13.312 E(VDW )=24.614 E(ELEC)=38.755 | | E(HARM)=0.000 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=4.745 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9276.247 E(kin)=3650.196 temperature=251.195 | | Etotal =-12926.442 grad(E)=24.980 E(BOND)=1419.673 E(ANGL)=1077.820 | | E(DIHE)=2278.441 E(IMPR)=267.499 E(VDW )=854.818 E(ELEC)=-18872.939 | | E(HARM)=0.000 E(CDIH)=12.970 E(NCS )=0.000 E(NOE )=35.276 | | 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 200 steps ----------------------- | E(kin)+E(total)=139.882 E(kin)=29.541 temperature=2.033 | | Etotal =127.654 grad(E)=0.315 E(BOND)=30.372 E(ANGL)=35.082 | | E(DIHE)=10.117 E(IMPR)=16.015 E(VDW )=32.155 E(ELEC)=94.761 | | E(HARM)=0.000 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=4.350 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 velocity [A/ps] : -0.01257 -0.00610 -0.00814 ang. mom. [amu A/ps] : -2515.90283 74066.50018 -12351.67187 kin. ener. [Kcal/mol] : 0.07621 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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)=-9717.370 E(kin)=3281.825 temperature=225.845 | | Etotal =-12999.195 grad(E)=25.180 E(BOND)=1402.083 E(ANGL)=1058.296 | | E(DIHE)=2276.697 E(IMPR)=349.803 E(VDW )=901.631 E(ELEC)=-19035.383 | | E(HARM)=0.000 E(CDIH)=9.644 E(NCS )=0.000 E(NOE )=38.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10174.049 E(kin)=3296.139 temperature=226.830 | | Etotal =-13470.188 grad(E)=23.842 E(BOND)=1372.184 E(ANGL)=952.557 | | E(DIHE)=2285.483 E(IMPR)=243.657 E(VDW )=917.675 E(ELEC)=-19291.350 | | E(HARM)=0.000 E(CDIH)=17.514 E(NCS )=0.000 E(NOE )=32.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9997.662 E(kin)=3325.069 temperature=228.821 | | Etotal =-13322.731 grad(E)=24.242 E(BOND)=1343.921 E(ANGL)=997.602 | | E(DIHE)=2284.796 E(IMPR)=261.939 E(VDW )=897.965 E(ELEC)=-19156.592 | | E(HARM)=0.000 E(CDIH)=11.907 E(NCS )=0.000 E(NOE )=35.730 | | 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 50 steps ----------------------- | E(kin)+E(total)=139.761 E(kin)=32.784 temperature=2.256 | | Etotal =119.721 grad(E)=0.315 E(BOND)=23.445 E(ANGL)=21.498 | | E(DIHE)=6.033 E(IMPR)=22.326 E(VDW )=21.941 E(ELEC)=74.892 | | E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=2.190 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10256.383 E(kin)=3313.963 temperature=228.056 | | Etotal =-13570.346 grad(E)=23.570 E(BOND)=1359.378 E(ANGL)=976.810 | | E(DIHE)=2286.766 E(IMPR)=248.575 E(VDW )=922.201 E(ELEC)=-19411.633 | | E(HARM)=0.000 E(CDIH)=12.945 E(NCS )=0.000 E(NOE )=34.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10224.888 E(kin)=3279.926 temperature=225.714 | | Etotal =-13504.814 grad(E)=23.886 E(BOND)=1323.448 E(ANGL)=979.353 | | E(DIHE)=2285.829 E(IMPR)=246.822 E(VDW )=934.942 E(ELEC)=-19319.096 | | E(HARM)=0.000 E(CDIH)=11.225 E(NCS )=0.000 E(NOE )=32.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.403 E(kin)=20.546 temperature=1.414 | | Etotal =31.503 grad(E)=0.239 E(BOND)=23.453 E(ANGL)=19.260 | | E(DIHE)=7.004 E(IMPR)=10.425 E(VDW )=18.013 E(ELEC)=44.471 | | E(HARM)=0.000 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=2.645 | | 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)=-10111.275 E(kin)=3302.498 temperature=227.267 | | Etotal =-13413.773 grad(E)=24.064 E(BOND)=1333.685 E(ANGL)=988.478 | | E(DIHE)=2285.312 E(IMPR)=254.381 E(VDW )=916.454 E(ELEC)=-19237.844 | | E(HARM)=0.000 E(CDIH)=11.566 E(NCS )=0.000 E(NOE )=34.196 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.733 E(kin)=35.467 temperature=2.441 | | Etotal =126.299 grad(E)=0.331 E(BOND)=25.586 E(ANGL)=22.356 | | E(DIHE)=6.557 E(IMPR)=18.992 E(VDW )=27.290 E(ELEC)=101.956 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=2.872 | | 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 622726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10233.684 E(kin)=3274.981 temperature=225.374 | | Etotal =-13508.665 grad(E)=23.866 E(BOND)=1379.990 E(ANGL)=951.072 | | E(DIHE)=2271.385 E(IMPR)=253.951 E(VDW )=954.008 E(ELEC)=-19375.087 | | E(HARM)=0.000 E(CDIH)=17.465 E(NCS )=0.000 E(NOE )=38.552 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10263.166 E(kin)=3266.118 temperature=224.764 | | Etotal =-13529.283 grad(E)=23.817 E(BOND)=1319.840 E(ANGL)=982.730 | | E(DIHE)=2272.371 E(IMPR)=259.604 E(VDW )=936.232 E(ELEC)=-19350.292 | | E(HARM)=0.000 E(CDIH)=15.207 E(NCS )=0.000 E(NOE )=35.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.482 E(kin)=23.155 temperature=1.593 | | Etotal =36.755 grad(E)=0.204 E(BOND)=29.357 E(ANGL)=18.839 | | E(DIHE)=7.611 E(IMPR)=10.339 E(VDW )=34.157 E(ELEC)=26.731 | | E(HARM)=0.000 E(CDIH)=3.202 E(NCS )=0.000 E(NOE )=2.870 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10161.905 E(kin)=3290.371 temperature=226.433 | | Etotal =-13452.276 grad(E)=23.982 E(BOND)=1329.070 E(ANGL)=986.562 | | E(DIHE)=2280.999 E(IMPR)=256.122 E(VDW )=923.047 E(ELEC)=-19275.327 | | E(HARM)=0.000 E(CDIH)=12.780 E(NCS )=0.000 E(NOE )=34.472 | | 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 150 steps ----------------------- | E(kin)+E(total)=144.034 E(kin)=36.214 temperature=2.492 | | Etotal =118.531 grad(E)=0.317 E(BOND)=27.682 E(ANGL)=21.421 | | E(DIHE)=9.230 E(IMPR)=16.798 E(VDW )=31.183 E(ELEC)=99.890 | | E(HARM)=0.000 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=2.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10311.941 E(kin)=3272.345 temperature=225.192 | | Etotal =-13584.287 grad(E)=23.618 E(BOND)=1345.660 E(ANGL)=963.721 | | E(DIHE)=2270.682 E(IMPR)=251.193 E(VDW )=997.707 E(ELEC)=-19466.858 | | E(HARM)=0.000 E(CDIH)=12.860 E(NCS )=0.000 E(NOE )=40.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10271.654 E(kin)=3278.719 temperature=225.631 | | Etotal =-13550.373 grad(E)=23.817 E(BOND)=1324.864 E(ANGL)=977.124 | | E(DIHE)=2273.582 E(IMPR)=256.077 E(VDW )=969.696 E(ELEC)=-19403.538 | | E(HARM)=0.000 E(CDIH)=14.053 E(NCS )=0.000 E(NOE )=37.768 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.482 E(kin)=22.863 temperature=1.573 | | Etotal =30.952 grad(E)=0.242 E(BOND)=22.760 E(ANGL)=17.634 | | E(DIHE)=6.203 E(IMPR)=7.510 E(VDW )=14.370 E(ELEC)=35.706 | | E(HARM)=0.000 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=2.173 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10189.343 E(kin)=3287.458 temperature=226.232 | | Etotal =-13476.801 grad(E)=23.940 E(BOND)=1328.018 E(ANGL)=984.203 | | E(DIHE)=2279.144 E(IMPR)=256.111 E(VDW )=934.709 E(ELEC)=-19307.379 | | E(HARM)=0.000 E(CDIH)=13.098 E(NCS )=0.000 E(NOE )=35.296 | | 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 200 steps ----------------------- | E(kin)+E(total)=133.956 E(kin)=33.760 temperature=2.323 | | Etotal =112.165 grad(E)=0.309 E(BOND)=26.600 E(ANGL)=20.942 | | E(DIHE)=9.155 E(IMPR)=15.024 E(VDW )=34.481 E(ELEC)=104.329 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=3.085 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 velocity [A/ps] : 0.00991 0.00025 0.00818 ang. mom. [amu A/ps] : 32301.26528 -50740.63971 109199.74059 kin. ener. [Kcal/mol] : 0.04812 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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)=-10669.043 E(kin)=2883.292 temperature=198.419 | | Etotal =-13552.335 grad(E)=23.759 E(BOND)=1323.787 E(ANGL)=1001.234 | | E(DIHE)=2270.682 E(IMPR)=267.505 E(VDW )=997.707 E(ELEC)=-19466.858 | | E(HARM)=0.000 E(CDIH)=12.860 E(NCS )=0.000 E(NOE )=40.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11052.160 E(kin)=2930.666 temperature=201.679 | | Etotal =-13982.826 grad(E)=22.938 E(BOND)=1273.684 E(ANGL)=902.329 | | E(DIHE)=2265.064 E(IMPR)=230.408 E(VDW )=1072.638 E(ELEC)=-19777.511 | | E(HARM)=0.000 E(CDIH)=13.063 E(NCS )=0.000 E(NOE )=37.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10896.656 E(kin)=2954.596 temperature=203.326 | | Etotal =-13851.252 grad(E)=23.019 E(BOND)=1268.480 E(ANGL)=918.956 | | E(DIHE)=2268.187 E(IMPR)=245.190 E(VDW )=1012.095 E(ELEC)=-19616.586 | | E(HARM)=0.000 E(CDIH)=13.810 E(NCS )=0.000 E(NOE )=38.616 | | 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 50 steps ----------------------- | E(kin)+E(total)=122.593 E(kin)=34.011 temperature=2.341 | | Etotal =110.352 grad(E)=0.323 E(BOND)=23.215 E(ANGL)=27.793 | | E(DIHE)=6.505 E(IMPR)=13.372 E(VDW )=37.744 E(ELEC)=97.589 | | E(HARM)=0.000 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=2.181 | | 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 628870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11133.196 E(kin)=2906.506 temperature=200.016 | | Etotal =-14039.702 grad(E)=22.529 E(BOND)=1261.937 E(ANGL)=900.969 | | E(DIHE)=2285.569 E(IMPR)=239.845 E(VDW )=1070.436 E(ELEC)=-19838.803 | | E(HARM)=0.000 E(CDIH)=11.616 E(NCS )=0.000 E(NOE )=28.730 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11100.703 E(kin)=2915.118 temperature=200.609 | | Etotal =-14015.821 grad(E)=22.571 E(BOND)=1248.023 E(ANGL)=904.595 | | E(DIHE)=2275.523 E(IMPR)=241.825 E(VDW )=1063.499 E(ELEC)=-19793.440 | | E(HARM)=0.000 E(CDIH)=12.908 E(NCS )=0.000 E(NOE )=31.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.080 E(kin)=19.585 temperature=1.348 | | Etotal =35.680 grad(E)=0.156 E(BOND)=22.855 E(ANGL)=16.087 | | E(DIHE)=8.942 E(IMPR)=8.648 E(VDW )=17.240 E(ELEC)=22.095 | | E(HARM)=0.000 E(CDIH)=1.534 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 100 steps ----------------------------- | E(kin)+E(total)=-10998.679 E(kin)=2934.857 temperature=201.967 | | Etotal =-13933.537 grad(E)=22.795 E(BOND)=1258.251 E(ANGL)=911.775 | | E(DIHE)=2271.855 E(IMPR)=243.507 E(VDW )=1037.797 E(ELEC)=-19705.013 | | E(HARM)=0.000 E(CDIH)=13.359 E(NCS )=0.000 E(NOE )=34.931 | | 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 100 steps ----------------------- | E(kin)+E(total)=135.786 E(kin)=34.056 temperature=2.344 | | Etotal =116.173 grad(E)=0.339 E(BOND)=25.205 E(ANGL)=23.816 | | E(DIHE)=8.637 E(IMPR)=11.386 E(VDW )=39.006 E(ELEC)=113.249 | | E(HARM)=0.000 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=4.765 | | 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 630123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11147.012 E(kin)=2948.143 temperature=202.882 | | Etotal =-14095.155 grad(E)=22.245 E(BOND)=1259.959 E(ANGL)=884.591 | | E(DIHE)=2282.546 E(IMPR)=222.823 E(VDW )=1135.863 E(ELEC)=-19919.816 | | E(HARM)=0.000 E(CDIH)=8.133 E(NCS )=0.000 E(NOE )=30.745 | | 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)=-11139.562 E(kin)=2908.693 temperature=200.167 | | Etotal =-14048.255 grad(E)=22.467 E(BOND)=1247.075 E(ANGL)=895.649 | | E(DIHE)=2276.656 E(IMPR)=235.158 E(VDW )=1133.969 E(ELEC)=-19878.020 | | E(HARM)=0.000 E(CDIH)=10.715 E(NCS )=0.000 E(NOE )=30.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.801 E(kin)=16.949 temperature=1.166 | | Etotal =18.454 grad(E)=0.150 E(BOND)=16.846 E(ANGL)=13.145 | | E(DIHE)=6.808 E(IMPR)=7.765 E(VDW )=42.075 E(ELEC)=46.233 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=2.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11045.640 E(kin)=2926.136 temperature=201.367 | | Etotal =-13971.776 grad(E)=22.686 E(BOND)=1254.526 E(ANGL)=906.400 | | E(DIHE)=2273.455 E(IMPR)=240.724 E(VDW )=1069.855 E(ELEC)=-19762.682 | | E(HARM)=0.000 E(CDIH)=12.477 E(NCS )=0.000 E(NOE )=33.469 | | 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 150 steps ----------------------- | E(kin)+E(total)=129.338 E(kin)=31.954 temperature=2.199 | | Etotal =109.706 grad(E)=0.328 E(BOND)=23.364 E(ANGL)=22.215 | | E(DIHE)=8.385 E(IMPR)=11.046 E(VDW )=60.496 E(ELEC)=126.151 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=4.596 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11190.371 E(kin)=2890.998 temperature=198.949 | | Etotal =-14081.369 grad(E)=22.291 E(BOND)=1260.237 E(ANGL)=871.857 | | E(DIHE)=2277.476 E(IMPR)=242.607 E(VDW )=1126.494 E(ELEC)=-19903.495 | | E(HARM)=0.000 E(CDIH)=10.665 E(NCS )=0.000 E(NOE )=32.789 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11181.445 E(kin)=2910.209 temperature=200.271 | | Etotal =-14091.654 grad(E)=22.349 E(BOND)=1241.965 E(ANGL)=888.991 | | E(DIHE)=2274.022 E(IMPR)=233.024 E(VDW )=1136.444 E(ELEC)=-19913.648 | | E(HARM)=0.000 E(CDIH)=9.965 E(NCS )=0.000 E(NOE )=37.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.920 E(kin)=18.434 temperature=1.269 | | Etotal =21.912 grad(E)=0.192 E(BOND)=21.239 E(ANGL)=15.038 | | E(DIHE)=5.387 E(IMPR)=11.144 E(VDW )=15.284 E(ELEC)=24.741 | | E(HARM)=0.000 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=3.617 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11079.591 E(kin)=2922.154 temperature=201.093 | | Etotal =-14001.745 grad(E)=22.602 E(BOND)=1251.386 E(ANGL)=902.048 | | E(DIHE)=2273.597 E(IMPR)=238.799 E(VDW )=1086.502 E(ELEC)=-19800.424 | | E(HARM)=0.000 E(CDIH)=11.849 E(NCS )=0.000 E(NOE )=34.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.791 E(kin)=29.972 temperature=2.063 | | Etotal =108.817 grad(E)=0.334 E(BOND)=23.490 E(ANGL)=21.989 | | E(DIHE)=7.749 E(IMPR)=11.562 E(VDW )=60.288 E(ELEC)=127.913 | | E(HARM)=0.000 E(CDIH)=2.430 E(NCS )=0.000 E(NOE )=4.721 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 velocity [A/ps] : 0.00751 0.02758 -0.02045 ang. mom. [amu A/ps] :-121370.72575 -33039.87019 139773.21094 kin. ener. [Kcal/mol] : 0.35983 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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)=-11535.829 E(kin)=2522.412 temperature=173.584 | | Etotal =-14058.241 grad(E)=22.378 E(BOND)=1242.049 E(ANGL)=905.545 | | E(DIHE)=2277.476 E(IMPR)=250.235 E(VDW )=1126.494 E(ELEC)=-19903.495 | | E(HARM)=0.000 E(CDIH)=10.665 E(NCS )=0.000 E(NOE )=32.789 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11910.095 E(kin)=2573.861 temperature=177.125 | | Etotal =-14483.956 grad(E)=21.269 E(BOND)=1182.373 E(ANGL)=820.087 | | E(DIHE)=2279.242 E(IMPR)=215.298 E(VDW )=1084.148 E(ELEC)=-20110.306 | | E(HARM)=0.000 E(CDIH)=10.856 E(NCS )=0.000 E(NOE )=34.347 | | 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)=-11755.043 E(kin)=2589.736 temperature=178.217 | | Etotal =-14344.779 grad(E)=21.557 E(BOND)=1192.471 E(ANGL)=815.992 | | E(DIHE)=2279.386 E(IMPR)=224.462 E(VDW )=1087.998 E(ELEC)=-19992.217 | | E(HARM)=0.000 E(CDIH)=11.137 E(NCS )=0.000 E(NOE )=35.993 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.837 E(kin)=27.160 temperature=1.869 | | Etotal =108.125 grad(E)=0.316 E(BOND)=29.015 E(ANGL)=24.980 | | E(DIHE)=4.814 E(IMPR)=9.271 E(VDW )=17.613 E(ELEC)=69.330 | | E(HARM)=0.000 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=3.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11974.057 E(kin)=2538.023 temperature=174.659 | | Etotal =-14512.080 grad(E)=21.128 E(BOND)=1203.642 E(ANGL)=819.167 | | E(DIHE)=2280.132 E(IMPR)=208.191 E(VDW )=1157.210 E(ELEC)=-20225.800 | | E(HARM)=0.000 E(CDIH)=11.825 E(NCS )=0.000 E(NOE )=33.552 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11947.565 E(kin)=2549.821 temperature=175.471 | | Etotal =-14497.386 grad(E)=21.177 E(BOND)=1184.063 E(ANGL)=798.041 | | E(DIHE)=2279.110 E(IMPR)=214.528 E(VDW )=1139.073 E(ELEC)=-20157.629 | | E(HARM)=0.000 E(CDIH)=11.892 E(NCS )=0.000 E(NOE )=33.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.721 E(kin)=17.730 temperature=1.220 | | Etotal =23.550 grad(E)=0.183 E(BOND)=27.933 E(ANGL)=15.553 | | E(DIHE)=4.528 E(IMPR)=6.611 E(VDW )=24.937 E(ELEC)=53.572 | | E(HARM)=0.000 E(CDIH)=1.865 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11851.304 E(kin)=2569.779 temperature=176.844 | | Etotal =-14421.083 grad(E)=21.367 E(BOND)=1188.267 E(ANGL)=807.016 | | E(DIHE)=2279.248 E(IMPR)=219.495 E(VDW )=1113.535 E(ELEC)=-20074.923 | | E(HARM)=0.000 E(CDIH)=11.514 E(NCS )=0.000 E(NOE )=34.764 | | 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 100 steps ----------------------- | E(kin)+E(total)=128.855 E(kin)=30.403 temperature=2.092 | | Etotal =109.294 grad(E)=0.320 E(BOND)=28.787 E(ANGL)=22.661 | | E(DIHE)=4.675 E(IMPR)=9.461 E(VDW )=33.440 E(ELEC)=103.337 | | E(HARM)=0.000 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=3.376 | | 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 633669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11997.750 E(kin)=2559.440 temperature=176.132 | | Etotal =-14557.190 grad(E)=20.989 E(BOND)=1176.050 E(ANGL)=790.559 | | E(DIHE)=2267.502 E(IMPR)=203.704 E(VDW )=1148.463 E(ELEC)=-20199.657 | | E(HARM)=0.000 E(CDIH)=14.145 E(NCS )=0.000 E(NOE )=42.045 | | 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)=-12003.890 E(kin)=2546.232 temperature=175.224 | | Etotal =-14550.122 grad(E)=21.065 E(BOND)=1174.094 E(ANGL)=789.981 | | E(DIHE)=2273.537 E(IMPR)=214.267 E(VDW )=1172.305 E(ELEC)=-20223.159 | | E(HARM)=0.000 E(CDIH)=12.054 E(NCS )=0.000 E(NOE )=36.798 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.286 E(kin)=15.521 temperature=1.068 | | Etotal =15.934 grad(E)=0.104 E(BOND)=25.779 E(ANGL)=15.321 | | E(DIHE)=3.364 E(IMPR)=6.543 E(VDW )=12.035 E(ELEC)=33.559 | | E(HARM)=0.000 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=4.176 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11902.166 E(kin)=2561.930 temperature=176.304 | | Etotal =-14464.096 grad(E)=21.266 E(BOND)=1183.543 E(ANGL)=801.338 | | E(DIHE)=2277.344 E(IMPR)=217.752 E(VDW )=1133.125 E(ELEC)=-20124.335 | | E(HARM)=0.000 E(CDIH)=11.694 E(NCS )=0.000 E(NOE )=35.442 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.679 E(kin)=28.631 temperature=1.970 | | Etotal =108.389 grad(E)=0.304 E(BOND)=28.612 E(ANGL)=22.024 | | E(DIHE)=5.059 E(IMPR)=8.945 E(VDW )=39.513 E(ELEC)=111.254 | | E(HARM)=0.000 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=3.785 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12023.751 E(kin)=2549.471 temperature=175.446 | | Etotal =-14573.222 grad(E)=20.928 E(BOND)=1150.090 E(ANGL)=795.343 | | E(DIHE)=2269.650 E(IMPR)=213.767 E(VDW )=1147.852 E(ELEC)=-20188.996 | | E(HARM)=0.000 E(CDIH)=11.208 E(NCS )=0.000 E(NOE )=27.864 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12026.053 E(kin)=2546.001 temperature=175.208 | | Etotal =-14572.055 grad(E)=20.993 E(BOND)=1177.316 E(ANGL)=796.277 | | E(DIHE)=2271.218 E(IMPR)=206.767 E(VDW )=1152.507 E(ELEC)=-20221.737 | | E(HARM)=0.000 E(CDIH)=12.313 E(NCS )=0.000 E(NOE )=33.284 | | 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)=10.022 E(kin)=12.330 temperature=0.848 | | Etotal =11.887 grad(E)=0.113 E(BOND)=26.833 E(ANGL)=17.643 | | E(DIHE)=3.440 E(IMPR)=9.048 E(VDW )=7.532 E(ELEC)=33.269 | | E(HARM)=0.000 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=2.939 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11933.138 E(kin)=2557.948 temperature=176.030 | | Etotal =-14491.085 grad(E)=21.198 E(BOND)=1181.986 E(ANGL)=800.073 | | E(DIHE)=2275.813 E(IMPR)=215.006 E(VDW )=1137.971 E(ELEC)=-20148.685 | | E(HARM)=0.000 E(CDIH)=11.849 E(NCS )=0.000 E(NOE )=34.903 | | 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 200 steps ----------------------- | E(kin)+E(total)=123.001 E(kin)=26.465 temperature=1.821 | | Etotal =105.033 grad(E)=0.294 E(BOND)=28.306 E(ANGL)=21.129 | | E(DIHE)=5.403 E(IMPR)=10.154 E(VDW )=35.434 E(ELEC)=106.483 | | E(HARM)=0.000 E(CDIH)=1.772 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 velocity [A/ps] : 0.01057 0.01179 0.01316 ang. mom. [amu A/ps] : -32977.26849 -63497.03065 171229.88439 kin. ener. [Kcal/mol] : 0.12351 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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)=-12322.614 E(kin)=2219.562 temperature=152.743 | | Etotal =-14542.176 grad(E)=21.088 E(BOND)=1140.552 E(ANGL)=828.239 | | E(DIHE)=2269.650 E(IMPR)=221.454 E(VDW )=1147.852 E(ELEC)=-20188.996 | | E(HARM)=0.000 E(CDIH)=11.208 E(NCS )=0.000 E(NOE )=27.864 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 636544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12748.998 E(kin)=2198.414 temperature=151.288 | | Etotal =-14947.412 grad(E)=19.947 E(BOND)=1077.363 E(ANGL)=707.980 | | E(DIHE)=2259.856 E(IMPR)=201.569 E(VDW )=1196.642 E(ELEC)=-20438.544 | | E(HARM)=0.000 E(CDIH)=13.462 E(NCS )=0.000 E(NOE )=34.261 | | 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)=-12594.171 E(kin)=2231.354 temperature=153.555 | | Etotal =-14825.525 grad(E)=20.221 E(BOND)=1109.796 E(ANGL)=752.164 | | E(DIHE)=2268.384 E(IMPR)=200.112 E(VDW )=1153.803 E(ELEC)=-20353.286 | | E(HARM)=0.000 E(CDIH)=10.882 E(NCS )=0.000 E(NOE )=32.620 | | 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)=124.893 E(kin)=31.265 temperature=2.152 | | Etotal =100.779 grad(E)=0.309 E(BOND)=24.791 E(ANGL)=31.839 | | E(DIHE)=4.606 E(IMPR)=8.994 E(VDW )=19.920 E(ELEC)=75.259 | | E(HARM)=0.000 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=2.224 | | 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 636882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12795.424 E(kin)=2170.303 temperature=149.353 | | Etotal =-14965.727 grad(E)=19.627 E(BOND)=1099.197 E(ANGL)=718.667 | | E(DIHE)=2283.008 E(IMPR)=187.355 E(VDW )=1218.646 E(ELEC)=-20510.058 | | E(HARM)=0.000 E(CDIH)=10.659 E(NCS )=0.000 E(NOE )=26.798 | | 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)=-12772.814 E(kin)=2184.410 temperature=150.324 | | Etotal =-14957.224 grad(E)=19.820 E(BOND)=1097.488 E(ANGL)=719.056 | | E(DIHE)=2271.157 E(IMPR)=194.701 E(VDW )=1229.850 E(ELEC)=-20516.336 | | E(HARM)=0.000 E(CDIH)=11.774 E(NCS )=0.000 E(NOE )=35.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.272 E(kin)=13.252 temperature=0.912 | | Etotal =16.542 grad(E)=0.150 E(BOND)=16.310 E(ANGL)=17.022 | | E(DIHE)=5.672 E(IMPR)=5.644 E(VDW )=12.440 E(ELEC)=30.402 | | E(HARM)=0.000 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=4.496 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12683.493 E(kin)=2207.882 temperature=151.939 | | Etotal =-14891.375 grad(E)=20.020 E(BOND)=1103.642 E(ANGL)=735.610 | | E(DIHE)=2269.770 E(IMPR)=197.406 E(VDW )=1191.827 E(ELEC)=-20434.811 | | E(HARM)=0.000 E(CDIH)=11.328 E(NCS )=0.000 E(NOE )=33.853 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.861 E(kin)=33.578 temperature=2.311 | | Etotal =97.730 grad(E)=0.315 E(BOND)=21.867 E(ANGL)=30.426 | | E(DIHE)=5.349 E(IMPR)=7.981 E(VDW )=41.491 E(ELEC)=99.702 | | E(HARM)=0.000 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=3.755 | | 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 637487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12830.104 E(kin)=2201.467 temperature=151.498 | | Etotal =-15031.571 grad(E)=19.620 E(BOND)=1099.687 E(ANGL)=714.411 | | E(DIHE)=2269.136 E(IMPR)=191.676 E(VDW )=1161.053 E(ELEC)=-20511.246 | | E(HARM)=0.000 E(CDIH)=10.010 E(NCS )=0.000 E(NOE )=33.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12801.490 E(kin)=2184.902 temperature=150.358 | | Etotal =-14986.391 grad(E)=19.733 E(BOND)=1088.323 E(ANGL)=711.694 | | E(DIHE)=2268.456 E(IMPR)=198.692 E(VDW )=1203.438 E(ELEC)=-20500.452 | | E(HARM)=0.000 E(CDIH)=10.893 E(NCS )=0.000 E(NOE )=32.565 | | 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)=15.837 E(kin)=12.359 temperature=0.850 | | Etotal =22.485 grad(E)=0.171 E(BOND)=17.566 E(ANGL)=15.754 | | E(DIHE)=4.412 E(IMPR)=5.878 E(VDW )=21.214 E(ELEC)=25.070 | | E(HARM)=0.000 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=2.655 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12722.825 E(kin)=2200.222 temperature=151.412 | | Etotal =-14923.047 grad(E)=19.925 E(BOND)=1098.535 E(ANGL)=727.638 | | E(DIHE)=2269.332 E(IMPR)=197.835 E(VDW )=1195.697 E(ELEC)=-20456.691 | | E(HARM)=0.000 E(CDIH)=11.183 E(NCS )=0.000 E(NOE )=33.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.211 E(kin)=30.330 temperature=2.087 | | Etotal =92.424 grad(E)=0.307 E(BOND)=21.767 E(ANGL)=28.758 | | E(DIHE)=5.094 E(IMPR)=7.372 E(VDW )=36.437 E(ELEC)=88.283 | | E(HARM)=0.000 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=3.481 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12827.874 E(kin)=2189.549 temperature=150.678 | | Etotal =-15017.423 grad(E)=19.683 E(BOND)=1102.759 E(ANGL)=715.466 | | E(DIHE)=2269.805 E(IMPR)=200.200 E(VDW )=1216.327 E(ELEC)=-20563.190 | | E(HARM)=0.000 E(CDIH)=9.756 E(NCS )=0.000 E(NOE )=31.453 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12828.592 E(kin)=2179.565 temperature=149.991 | | Etotal =-15008.157 grad(E)=19.629 E(BOND)=1091.140 E(ANGL)=711.769 | | E(DIHE)=2271.952 E(IMPR)=192.404 E(VDW )=1190.782 E(ELEC)=-20507.692 | | E(HARM)=0.000 E(CDIH)=9.504 E(NCS )=0.000 E(NOE )=31.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.410 E(kin)=14.744 temperature=1.015 | | Etotal =15.969 grad(E)=0.210 E(BOND)=20.466 E(ANGL)=15.891 | | E(DIHE)=2.780 E(IMPR)=6.995 E(VDW )=16.564 E(ELEC)=29.199 | | E(HARM)=0.000 E(CDIH)=1.657 E(NCS )=0.000 E(NOE )=1.156 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12749.267 E(kin)=2195.058 temperature=151.057 | | Etotal =-14944.324 grad(E)=19.851 E(BOND)=1096.687 E(ANGL)=723.671 | | E(DIHE)=2269.987 E(IMPR)=196.477 E(VDW )=1194.468 E(ELEC)=-20469.441 | | E(HARM)=0.000 E(CDIH)=10.763 E(NCS )=0.000 E(NOE )=33.064 | | 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 200 steps ----------------------- | E(kin)+E(total)=111.407 E(kin)=28.711 temperature=1.976 | | Etotal =88.480 grad(E)=0.313 E(BOND)=21.687 E(ANGL)=27.030 | | E(DIHE)=4.762 E(IMPR)=7.650 E(VDW )=32.694 E(ELEC)=80.909 | | E(HARM)=0.000 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=3.132 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 velocity [A/ps] : -0.00904 0.01985 -0.00772 ang. mom. [amu A/ps] : 29866.98974 -38431.48498 -90307.35637 kin. ener. [Kcal/mol] : 0.15592 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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)=-13165.038 E(kin)=1818.891 temperature=125.170 | | Etotal =-14983.929 grad(E)=19.887 E(BOND)=1102.759 E(ANGL)=744.006 | | E(DIHE)=2269.805 E(IMPR)=205.154 E(VDW )=1216.327 E(ELEC)=-20563.190 | | E(HARM)=0.000 E(CDIH)=9.756 E(NCS )=0.000 E(NOE )=31.453 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 640358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13563.741 E(kin)=1820.718 temperature=125.296 | | Etotal =-15384.460 grad(E)=18.206 E(BOND)=1017.554 E(ANGL)=653.875 | | E(DIHE)=2276.018 E(IMPR)=177.997 E(VDW )=1288.641 E(ELEC)=-20838.775 | | E(HARM)=0.000 E(CDIH)=9.315 E(NCS )=0.000 E(NOE )=30.915 | | 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)=-13420.351 E(kin)=1864.680 temperature=128.321 | | Etotal =-15285.031 grad(E)=18.584 E(BOND)=1033.290 E(ANGL)=656.360 | | E(DIHE)=2272.708 E(IMPR)=183.206 E(VDW )=1230.891 E(ELEC)=-20705.363 | | E(HARM)=0.000 E(CDIH)=10.023 E(NCS )=0.000 E(NOE )=33.853 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.545 E(kin)=31.659 temperature=2.179 | | Etotal =99.295 grad(E)=0.411 E(BOND)=14.706 E(ANGL)=19.993 | | E(DIHE)=3.890 E(IMPR)=8.766 E(VDW )=43.175 E(ELEC)=108.072 | | E(HARM)=0.000 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=1.044 | | 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 641404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13631.643 E(kin)=1838.030 temperature=126.487 | | Etotal =-15469.673 grad(E)=17.873 E(BOND)=1021.501 E(ANGL)=600.054 | | E(DIHE)=2274.122 E(IMPR)=166.858 E(VDW )=1304.749 E(ELEC)=-20875.192 | | E(HARM)=0.000 E(CDIH)=8.383 E(NCS )=0.000 E(NOE )=29.850 | | 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)=-13600.123 E(kin)=1824.984 temperature=125.590 | | Etotal =-15425.107 grad(E)=18.156 E(BOND)=1008.516 E(ANGL)=634.112 | | E(DIHE)=2268.173 E(IMPR)=179.925 E(VDW )=1283.960 E(ELEC)=-20838.700 | | E(HARM)=0.000 E(CDIH)=9.568 E(NCS )=0.000 E(NOE )=29.339 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.996 E(kin)=16.429 temperature=1.131 | | Etotal =26.327 grad(E)=0.263 E(BOND)=17.243 E(ANGL)=15.596 | | E(DIHE)=4.633 E(IMPR)=5.854 E(VDW )=10.684 E(ELEC)=26.833 | | E(HARM)=0.000 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=1.724 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13510.237 E(kin)=1844.832 temperature=126.955 | | Etotal =-15355.069 grad(E)=18.370 E(BOND)=1020.903 E(ANGL)=645.236 | | E(DIHE)=2270.441 E(IMPR)=181.566 E(VDW )=1257.425 E(ELEC)=-20772.032 | | E(HARM)=0.000 E(CDIH)=9.795 E(NCS )=0.000 E(NOE )=31.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.246 E(kin)=32.095 temperature=2.209 | | Etotal =100.904 grad(E)=0.406 E(BOND)=20.254 E(ANGL)=21.100 | | E(DIHE)=4.842 E(IMPR)=7.632 E(VDW )=41.149 E(ELEC)=103.172 | | E(HARM)=0.000 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=2.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13679.199 E(kin)=1837.252 temperature=126.434 | | Etotal =-15516.451 grad(E)=17.835 E(BOND)=987.289 E(ANGL)=616.545 | | E(DIHE)=2253.447 E(IMPR)=173.554 E(VDW )=1351.991 E(ELEC)=-20943.703 | | E(HARM)=0.000 E(CDIH)=13.358 E(NCS )=0.000 E(NOE )=31.069 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13659.600 E(kin)=1822.134 temperature=125.393 | | Etotal =-15481.733 grad(E)=18.020 E(BOND)=1013.545 E(ANGL)=619.720 | | E(DIHE)=2269.945 E(IMPR)=171.453 E(VDW )=1352.183 E(ELEC)=-20950.803 | | E(HARM)=0.000 E(CDIH)=10.742 E(NCS )=0.000 E(NOE )=31.483 | | 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)=11.507 E(kin)=16.567 temperature=1.140 | | Etotal =18.799 grad(E)=0.214 E(BOND)=15.894 E(ANGL)=9.058 | | E(DIHE)=6.581 E(IMPR)=5.019 E(VDW )=25.061 E(ELEC)=33.668 | | E(HARM)=0.000 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=1.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13560.025 E(kin)=1837.266 temperature=126.435 | | Etotal =-15397.291 grad(E)=18.253 E(BOND)=1018.450 E(ANGL)=636.731 | | E(DIHE)=2270.275 E(IMPR)=178.195 E(VDW )=1289.011 E(ELEC)=-20831.622 | | E(HARM)=0.000 E(CDIH)=10.111 E(NCS )=0.000 E(NOE )=31.558 | | 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 150 steps ----------------------- | E(kin)+E(total)=124.336 E(kin)=29.878 temperature=2.056 | | Etotal =102.327 grad(E)=0.390 E(BOND)=19.228 E(ANGL)=21.653 | | E(DIHE)=5.488 E(IMPR)=8.364 E(VDW )=57.736 E(ELEC)=120.732 | | E(HARM)=0.000 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=2.313 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 643823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13667.090 E(kin)=1813.399 temperature=124.792 | | Etotal =-15480.490 grad(E)=17.844 E(BOND)=1006.553 E(ANGL)=623.702 | | E(DIHE)=2260.282 E(IMPR)=177.134 E(VDW )=1330.805 E(ELEC)=-20926.363 | | E(HARM)=0.000 E(CDIH)=11.153 E(NCS )=0.000 E(NOE )=36.245 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13683.311 E(kin)=1814.486 temperature=124.867 | | Etotal =-15497.797 grad(E)=17.942 E(BOND)=1005.260 E(ANGL)=624.494 | | E(DIHE)=2255.648 E(IMPR)=172.769 E(VDW )=1338.123 E(ELEC)=-20936.057 | | E(HARM)=0.000 E(CDIH)=10.140 E(NCS )=0.000 E(NOE )=31.825 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.537 E(kin)=11.573 temperature=0.796 | | Etotal =14.055 grad(E)=0.126 E(BOND)=12.799 E(ANGL)=14.601 | | E(DIHE)=1.912 E(IMPR)=6.046 E(VDW )=6.472 E(ELEC)=16.119 | | E(HARM)=0.000 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=2.696 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13590.846 E(kin)=1831.571 temperature=126.043 | | Etotal =-15422.417 grad(E)=18.176 E(BOND)=1015.153 E(ANGL)=633.672 | | E(DIHE)=2266.619 E(IMPR)=176.838 E(VDW )=1301.289 E(ELEC)=-20857.731 | | E(HARM)=0.000 E(CDIH)=10.118 E(NCS )=0.000 E(NOE )=31.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.230 E(kin)=28.290 temperature=1.947 | | Etotal =98.978 grad(E)=0.369 E(BOND)=18.732 E(ANGL)=20.809 | | E(DIHE)=7.976 E(IMPR)=8.193 E(VDW )=54.432 E(ELEC)=114.202 | | E(HARM)=0.000 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=2.417 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 velocity [A/ps] : -0.00534 -0.00111 -0.00578 ang. mom. [amu A/ps] : 4881.73161 -80910.28920 96251.45454 kin. ener. [Kcal/mol] : 0.01841 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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)=-13995.731 E(kin)=1461.409 temperature=100.570 | | Etotal =-15457.140 grad(E)=17.967 E(BOND)=1006.553 E(ANGL)=647.052 | | E(DIHE)=2260.282 E(IMPR)=177.134 E(VDW )=1330.805 E(ELEC)=-20926.363 | | E(HARM)=0.000 E(CDIH)=11.153 E(NCS )=0.000 E(NOE )=36.245 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14387.549 E(kin)=1468.244 temperature=101.040 | | Etotal =-15855.793 grad(E)=16.103 E(BOND)=913.234 E(ANGL)=534.464 | | E(DIHE)=2261.291 E(IMPR)=158.243 E(VDW )=1331.650 E(ELEC)=-21095.130 | | E(HARM)=0.000 E(CDIH)=12.228 E(NCS )=0.000 E(NOE )=28.227 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14240.226 E(kin)=1500.613 temperature=103.267 | | Etotal =-15740.840 grad(E)=16.606 E(BOND)=944.316 E(ANGL)=568.589 | | E(DIHE)=2261.758 E(IMPR)=159.772 E(VDW )=1312.362 E(ELEC)=-21028.334 | | E(HARM)=0.000 E(CDIH)=10.039 E(NCS )=0.000 E(NOE )=30.658 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.759 E(kin)=26.593 temperature=1.830 | | Etotal =97.964 grad(E)=0.371 E(BOND)=20.364 E(ANGL)=27.073 | | E(DIHE)=3.393 E(IMPR)=7.976 E(VDW )=8.972 E(ELEC)=58.476 | | E(HARM)=0.000 E(CDIH)=1.209 E(NCS )=0.000 E(NOE )=1.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14451.964 E(kin)=1464.960 temperature=100.814 | | Etotal =-15916.924 grad(E)=15.843 E(BOND)=924.530 E(ANGL)=518.232 | | E(DIHE)=2267.145 E(IMPR)=157.251 E(VDW )=1398.769 E(ELEC)=-21224.714 | | E(HARM)=0.000 E(CDIH)=10.442 E(NCS )=0.000 E(NOE )=31.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14422.068 E(kin)=1460.756 temperature=100.525 | | Etotal =-15882.824 grad(E)=16.114 E(BOND)=931.500 E(ANGL)=539.261 | | E(DIHE)=2265.556 E(IMPR)=157.873 E(VDW )=1389.609 E(ELEC)=-21206.394 | | E(HARM)=0.000 E(CDIH)=8.430 E(NCS )=0.000 E(NOE )=31.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.472 E(kin)=11.808 temperature=0.813 | | Etotal =22.835 grad(E)=0.177 E(BOND)=12.556 E(ANGL)=9.234 | | E(DIHE)=3.876 E(IMPR)=4.690 E(VDW )=21.476 E(ELEC)=39.493 | | E(HARM)=0.000 E(CDIH)=1.281 E(NCS )=0.000 E(NOE )=1.512 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14331.147 E(kin)=1480.685 temperature=101.896 | | Etotal =-15811.832 grad(E)=16.360 E(BOND)=937.908 E(ANGL)=553.925 | | E(DIHE)=2263.657 E(IMPR)=158.823 E(VDW )=1350.985 E(ELEC)=-21117.364 | | E(HARM)=0.000 E(CDIH)=9.235 E(NCS )=0.000 E(NOE )=30.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.136 E(kin)=28.643 temperature=1.971 | | Etotal =100.494 grad(E)=0.381 E(BOND)=18.090 E(ANGL)=24.983 | | E(DIHE)=4.108 E(IMPR)=6.611 E(VDW )=41.984 E(ELEC)=102.059 | | E(HARM)=0.000 E(CDIH)=1.483 E(NCS )=0.000 E(NOE )=1.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14438.045 E(kin)=1457.978 temperature=100.333 | | Etotal =-15896.023 grad(E)=16.119 E(BOND)=935.056 E(ANGL)=548.082 | | E(DIHE)=2271.934 E(IMPR)=151.893 E(VDW )=1394.965 E(ELEC)=-21237.820 | | E(HARM)=0.000 E(CDIH)=11.200 E(NCS )=0.000 E(NOE )=28.667 | | 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)=-14443.635 E(kin)=1451.547 temperature=99.891 | | Etotal =-15895.183 grad(E)=16.044 E(BOND)=927.468 E(ANGL)=540.607 | | E(DIHE)=2269.842 E(IMPR)=160.945 E(VDW )=1388.993 E(ELEC)=-21220.704 | | E(HARM)=0.000 E(CDIH)=9.458 E(NCS )=0.000 E(NOE )=28.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.803 E(kin)=12.017 temperature=0.827 | | Etotal =13.184 grad(E)=0.197 E(BOND)=11.396 E(ANGL)=10.248 | | E(DIHE)=2.342 E(IMPR)=5.704 E(VDW )=10.019 E(ELEC)=12.381 | | E(HARM)=0.000 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=2.974 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14368.643 E(kin)=1470.972 temperature=101.228 | | Etotal =-15839.616 grad(E)=16.255 E(BOND)=934.428 E(ANGL)=549.486 | | E(DIHE)=2265.719 E(IMPR)=159.530 E(VDW )=1363.655 E(ELEC)=-21151.811 | | E(HARM)=0.000 E(CDIH)=9.309 E(NCS )=0.000 E(NOE )=30.069 | | 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 150 steps ----------------------- | E(kin)+E(total)=114.457 E(kin)=27.996 temperature=1.927 | | Etotal =91.294 grad(E)=0.363 E(BOND)=16.902 E(ANGL)=22.148 | | E(DIHE)=4.645 E(IMPR)=6.402 E(VDW )=39.110 E(ELEC)=96.790 | | E(HARM)=0.000 E(CDIH)=1.519 E(NCS )=0.000 E(NOE )=2.605 | | 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 647309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14426.309 E(kin)=1449.569 temperature=99.755 | | Etotal =-15875.878 grad(E)=16.357 E(BOND)=929.965 E(ANGL)=584.612 | | E(DIHE)=2262.333 E(IMPR)=166.311 E(VDW )=1395.833 E(ELEC)=-21253.634 | | E(HARM)=0.000 E(CDIH)=8.644 E(NCS )=0.000 E(NOE )=30.057 | | 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)=-14434.459 E(kin)=1451.931 temperature=99.917 | | Etotal =-15886.389 grad(E)=16.053 E(BOND)=928.366 E(ANGL)=552.824 | | E(DIHE)=2268.569 E(IMPR)=163.675 E(VDW )=1398.192 E(ELEC)=-21239.240 | | E(HARM)=0.000 E(CDIH)=8.970 E(NCS )=0.000 E(NOE )=32.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.021 E(kin)=12.811 temperature=0.882 | | Etotal =15.029 grad(E)=0.259 E(BOND)=8.823 E(ANGL)=12.732 | | E(DIHE)=6.259 E(IMPR)=6.551 E(VDW )=13.106 E(ELEC)=14.592 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=2.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14385.097 E(kin)=1466.212 temperature=100.900 | | Etotal =-15851.309 grad(E)=16.204 E(BOND)=932.912 E(ANGL)=550.320 | | E(DIHE)=2266.431 E(IMPR)=160.566 E(VDW )=1372.289 E(ELEC)=-21173.668 | | E(HARM)=0.000 E(CDIH)=9.224 E(NCS )=0.000 E(NOE )=30.616 | | 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)=103.198 E(kin)=26.398 temperature=1.817 | | Etotal =81.961 grad(E)=0.351 E(BOND)=15.512 E(ANGL)=20.261 | | E(DIHE)=5.244 E(IMPR)=6.685 E(VDW )=37.600 E(ELEC)=92.264 | | E(HARM)=0.000 E(CDIH)=1.382 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] : 9.68561 -4.98928 25.50427 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 velocity [A/ps] : -0.01453 0.00419 -0.00778 ang. mom. [amu A/ps] : 76148.98450 -14651.86892 39090.99321 kin. ener. [Kcal/mol] : 0.08426 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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)=-14799.416 E(kin)=1076.461 temperature=74.079 | | Etotal =-15875.878 grad(E)=16.357 E(BOND)=929.965 E(ANGL)=584.612 | | E(DIHE)=2262.333 E(IMPR)=166.311 E(VDW )=1395.833 E(ELEC)=-21253.634 | | E(HARM)=0.000 E(CDIH)=8.644 E(NCS )=0.000 E(NOE )=30.057 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15190.243 E(kin)=1092.432 temperature=75.178 | | Etotal =-16282.675 grad(E)=14.239 E(BOND)=831.444 E(ANGL)=474.462 | | E(DIHE)=2259.856 E(IMPR)=130.644 E(VDW )=1388.068 E(ELEC)=-21402.793 | | E(HARM)=0.000 E(CDIH)=9.490 E(NCS )=0.000 E(NOE )=26.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15044.855 E(kin)=1137.352 temperature=78.269 | | Etotal =-16182.207 grad(E)=14.609 E(BOND)=850.757 E(ANGL)=492.866 | | E(DIHE)=2260.653 E(IMPR)=146.931 E(VDW )=1357.782 E(ELEC)=-21330.620 | | E(HARM)=0.000 E(CDIH)=8.563 E(NCS )=0.000 E(NOE )=30.862 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.606 E(kin)=28.293 temperature=1.947 | | Etotal =101.579 grad(E)=0.463 E(BOND)=18.897 E(ANGL)=24.150 | | E(DIHE)=2.798 E(IMPR)=7.773 E(VDW )=15.935 E(ELEC)=57.102 | | E(HARM)=0.000 E(CDIH)=0.926 E(NCS )=0.000 E(NOE )=3.011 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15263.685 E(kin)=1097.431 temperature=75.522 | | Etotal =-16361.116 grad(E)=14.016 E(BOND)=832.618 E(ANGL)=443.040 | | E(DIHE)=2261.012 E(IMPR)=133.965 E(VDW )=1483.971 E(ELEC)=-21555.481 | | E(HARM)=0.000 E(CDIH)=9.349 E(NCS )=0.000 E(NOE )=30.410 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15223.215 E(kin)=1098.858 temperature=75.620 | | Etotal =-16322.073 grad(E)=14.088 E(BOND)=834.268 E(ANGL)=466.546 | | E(DIHE)=2259.078 E(IMPR)=136.036 E(VDW )=1440.262 E(ELEC)=-21492.913 | | E(HARM)=0.000 E(CDIH)=7.759 E(NCS )=0.000 E(NOE )=26.890 | | 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)=21.747 E(kin)=10.603 temperature=0.730 | | Etotal =25.557 grad(E)=0.181 E(BOND)=11.628 E(ANGL)=9.108 | | E(DIHE)=1.661 E(IMPR)=4.444 E(VDW )=33.552 E(ELEC)=51.846 | | E(HARM)=0.000 E(CDIH)=1.070 E(NCS )=0.000 E(NOE )=1.368 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15134.035 E(kin)=1118.105 temperature=76.944 | | Etotal =-16252.140 grad(E)=14.348 E(BOND)=842.512 E(ANGL)=479.706 | | E(DIHE)=2259.865 E(IMPR)=141.483 E(VDW )=1399.022 E(ELEC)=-21411.767 | | E(HARM)=0.000 E(CDIH)=8.161 E(NCS )=0.000 E(NOE )=28.876 | | 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 100 steps ----------------------- | E(kin)+E(total)=124.834 E(kin)=28.756 temperature=1.979 | | Etotal =101.864 grad(E)=0.438 E(BOND)=17.724 E(ANGL)=22.500 | | E(DIHE)=2.432 E(IMPR)=8.352 E(VDW )=48.894 E(ELEC)=97.770 | | E(HARM)=0.000 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=3.068 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15270.508 E(kin)=1090.731 temperature=75.061 | | Etotal =-16361.239 grad(E)=13.753 E(BOND)=819.064 E(ANGL)=449.625 | | E(DIHE)=2257.060 E(IMPR)=129.091 E(VDW )=1420.852 E(ELEC)=-21476.162 | | E(HARM)=0.000 E(CDIH)=9.755 E(NCS )=0.000 E(NOE )=29.477 | | 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)=-15270.920 E(kin)=1090.251 temperature=75.028 | | Etotal =-16361.171 grad(E)=13.931 E(BOND)=829.177 E(ANGL)=462.330 | | E(DIHE)=2257.276 E(IMPR)=135.511 E(VDW )=1448.711 E(ELEC)=-21531.887 | | E(HARM)=0.000 E(CDIH)=7.959 E(NCS )=0.000 E(NOE )=29.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.800 E(kin)=8.553 temperature=0.589 | | Etotal =8.680 grad(E)=0.165 E(BOND)=6.709 E(ANGL)=10.155 | | E(DIHE)=1.903 E(IMPR)=4.470 E(VDW )=25.844 E(ELEC)=27.672 | | E(HARM)=0.000 E(CDIH)=0.907 E(NCS )=0.000 E(NOE )=1.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15179.664 E(kin)=1108.820 temperature=76.305 | | Etotal =-16288.484 grad(E)=14.209 E(BOND)=838.067 E(ANGL)=473.914 | | E(DIHE)=2259.002 E(IMPR)=139.493 E(VDW )=1415.585 E(ELEC)=-21451.807 | | E(HARM)=0.000 E(CDIH)=8.094 E(NCS )=0.000 E(NOE )=29.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.646 E(kin)=27.351 temperature=1.882 | | Etotal =97.900 grad(E)=0.419 E(BOND)=16.246 E(ANGL)=20.952 | | E(DIHE)=2.577 E(IMPR)=7.816 E(VDW )=48.631 E(ELEC)=99.168 | | E(HARM)=0.000 E(CDIH)=1.029 E(NCS )=0.000 E(NOE )=2.722 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15247.759 E(kin)=1087.372 temperature=74.829 | | Etotal =-16335.131 grad(E)=13.798 E(BOND)=818.912 E(ANGL)=490.283 | | E(DIHE)=2253.465 E(IMPR)=134.795 E(VDW )=1428.658 E(ELEC)=-21504.850 | | E(HARM)=0.000 E(CDIH)=10.254 E(NCS )=0.000 E(NOE )=33.351 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15252.525 E(kin)=1087.050 temperature=74.807 | | Etotal =-16339.575 grad(E)=13.970 E(BOND)=831.492 E(ANGL)=474.842 | | E(DIHE)=2257.265 E(IMPR)=133.837 E(VDW )=1425.971 E(ELEC)=-21501.614 | | E(HARM)=0.000 E(CDIH)=9.083 E(NCS )=0.000 E(NOE )=29.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.792 E(kin)=10.865 temperature=0.748 | | Etotal =12.173 grad(E)=0.175 E(BOND)=7.446 E(ANGL)=12.246 | | E(DIHE)=2.776 E(IMPR)=4.569 E(VDW )=10.382 E(ELEC)=10.902 | | E(HARM)=0.000 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=3.074 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15197.879 E(kin)=1103.378 temperature=75.931 | | Etotal =-16301.257 grad(E)=14.149 E(BOND)=836.423 E(ANGL)=474.146 | | E(DIHE)=2258.568 E(IMPR)=138.079 E(VDW )=1418.181 E(ELEC)=-21464.259 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=29.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.231 E(kin)=26.066 temperature=1.794 | | Etotal =87.834 grad(E)=0.387 E(BOND)=14.830 E(ANGL)=19.154 | | E(DIHE)=2.733 E(IMPR)=7.552 E(VDW )=42.672 E(ELEC)=88.716 | | E(HARM)=0.000 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=2.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 velocity [A/ps] : 0.00462 0.00319 -0.00865 ang. mom. [amu A/ps] : 5916.23688 36205.37173 14732.61328 kin. ener. [Kcal/mol] : 0.03095 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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)=-15598.407 E(kin)=736.724 temperature=50.699 | | Etotal =-16335.131 grad(E)=13.798 E(BOND)=818.912 E(ANGL)=490.283 | | E(DIHE)=2253.465 E(IMPR)=134.795 E(VDW )=1428.658 E(ELEC)=-21504.850 | | E(HARM)=0.000 E(CDIH)=10.254 E(NCS )=0.000 E(NOE )=33.351 | | 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 650685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15981.735 E(kin)=739.267 temperature=50.874 | | Etotal =-16721.003 grad(E)=11.356 E(BOND)=743.313 E(ANGL)=397.894 | | E(DIHE)=2250.988 E(IMPR)=118.914 E(VDW )=1439.449 E(ELEC)=-21707.467 | | E(HARM)=0.000 E(CDIH)=7.082 E(NCS )=0.000 E(NOE )=28.825 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15846.415 E(kin)=772.961 temperature=53.193 | | Etotal =-16619.376 grad(E)=11.934 E(BOND)=761.286 E(ANGL)=410.531 | | E(DIHE)=2252.273 E(IMPR)=121.015 E(VDW )=1414.858 E(ELEC)=-21616.861 | | E(HARM)=0.000 E(CDIH)=9.065 E(NCS )=0.000 E(NOE )=28.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.690 E(kin)=28.341 temperature=1.950 | | Etotal =96.517 grad(E)=0.530 E(BOND)=16.472 E(ANGL)=22.121 | | E(DIHE)=2.236 E(IMPR)=4.194 E(VDW )=17.656 E(ELEC)=67.968 | | E(HARM)=0.000 E(CDIH)=1.281 E(NCS )=0.000 E(NOE )=2.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16045.491 E(kin)=734.631 temperature=50.555 | | Etotal =-16780.122 grad(E)=11.078 E(BOND)=740.300 E(ANGL)=371.119 | | E(DIHE)=2252.884 E(IMPR)=114.562 E(VDW )=1482.315 E(ELEC)=-21778.514 | | E(HARM)=0.000 E(CDIH)=8.988 E(NCS )=0.000 E(NOE )=28.225 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16019.218 E(kin)=734.209 temperature=50.526 | | Etotal =-16753.427 grad(E)=11.313 E(BOND)=742.894 E(ANGL)=382.389 | | E(DIHE)=2253.114 E(IMPR)=117.502 E(VDW )=1470.695 E(ELEC)=-21756.841 | | E(HARM)=0.000 E(CDIH)=8.060 E(NCS )=0.000 E(NOE )=28.760 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.567 E(kin)=9.159 temperature=0.630 | | Etotal =19.811 grad(E)=0.250 E(BOND)=10.411 E(ANGL)=11.444 | | E(DIHE)=1.783 E(IMPR)=2.642 E(VDW )=16.755 E(ELEC)=30.473 | | E(HARM)=0.000 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=1.047 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15932.816 E(kin)=753.585 temperature=51.859 | | Etotal =-16686.401 grad(E)=11.623 E(BOND)=752.090 E(ANGL)=396.460 | | E(DIHE)=2252.694 E(IMPR)=119.259 E(VDW )=1442.776 E(ELEC)=-21686.851 | | E(HARM)=0.000 E(CDIH)=8.563 E(NCS )=0.000 E(NOE )=28.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.245 E(kin)=28.618 temperature=1.969 | | Etotal =96.677 grad(E)=0.518 E(BOND)=16.566 E(ANGL)=22.542 | | E(DIHE)=2.066 E(IMPR)=3.921 E(VDW )=32.797 E(ELEC)=87.594 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=1.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16027.127 E(kin)=732.257 temperature=50.392 | | Etotal =-16759.385 grad(E)=11.187 E(BOND)=720.040 E(ANGL)=389.226 | | E(DIHE)=2253.411 E(IMPR)=117.247 E(VDW )=1453.565 E(ELEC)=-21724.944 | | E(HARM)=0.000 E(CDIH)=8.554 E(NCS )=0.000 E(NOE )=23.518 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16037.542 E(kin)=724.258 temperature=49.841 | | Etotal =-16761.801 grad(E)=11.237 E(BOND)=740.798 E(ANGL)=382.878 | | E(DIHE)=2252.308 E(IMPR)=118.574 E(VDW )=1465.327 E(ELEC)=-21755.815 | | E(HARM)=0.000 E(CDIH)=7.888 E(NCS )=0.000 E(NOE )=26.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.227 E(kin)=6.356 temperature=0.437 | | Etotal =8.754 grad(E)=0.119 E(BOND)=11.229 E(ANGL)=7.947 | | E(DIHE)=2.620 E(IMPR)=4.663 E(VDW )=12.087 E(ELEC)=15.841 | | E(HARM)=0.000 E(CDIH)=1.086 E(NCS )=0.000 E(NOE )=1.802 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15967.725 E(kin)=743.810 temperature=51.187 | | Etotal =-16711.534 grad(E)=11.495 E(BOND)=748.326 E(ANGL)=391.933 | | E(DIHE)=2252.565 E(IMPR)=119.030 E(VDW )=1450.293 E(ELEC)=-21709.839 | | E(HARM)=0.000 E(CDIH)=8.338 E(NCS )=0.000 E(NOE )=27.820 | | 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 150 steps ----------------------- | E(kin)+E(total)=110.681 E(kin)=27.397 temperature=1.885 | | Etotal =86.717 grad(E)=0.466 E(BOND)=15.916 E(ANGL)=20.020 | | E(DIHE)=2.273 E(IMPR)=4.195 E(VDW )=29.645 E(ELEC)=79.093 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=2.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16003.349 E(kin)=711.096 temperature=48.935 | | Etotal =-16714.444 grad(E)=11.612 E(BOND)=738.822 E(ANGL)=386.553 | | E(DIHE)=2255.958 E(IMPR)=133.406 E(VDW )=1450.534 E(ELEC)=-21715.143 | | E(HARM)=0.000 E(CDIH)=7.647 E(NCS )=0.000 E(NOE )=27.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16024.131 E(kin)=723.512 temperature=49.790 | | Etotal =-16747.643 grad(E)=11.272 E(BOND)=740.443 E(ANGL)=388.067 | | E(DIHE)=2257.469 E(IMPR)=121.057 E(VDW )=1445.897 E(ELEC)=-21736.565 | | E(HARM)=0.000 E(CDIH)=7.812 E(NCS )=0.000 E(NOE )=28.175 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.149 E(kin)=6.183 temperature=0.425 | | Etotal =11.834 grad(E)=0.122 E(BOND)=8.062 E(ANGL)=5.494 | | E(DIHE)=1.764 E(IMPR)=3.893 E(VDW )=6.462 E(ELEC)=9.192 | | E(HARM)=0.000 E(CDIH)=0.926 E(NCS )=0.000 E(NOE )=2.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15981.826 E(kin)=738.735 temperature=50.837 | | Etotal =-16720.562 grad(E)=11.439 E(BOND)=746.355 E(ANGL)=390.966 | | E(DIHE)=2253.791 E(IMPR)=119.537 E(VDW )=1449.194 E(ELEC)=-21716.520 | | E(HARM)=0.000 E(CDIH)=8.206 E(NCS )=0.000 E(NOE )=27.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.980 E(kin)=25.490 temperature=1.754 | | Etotal =76.938 grad(E)=0.419 E(BOND)=14.761 E(ANGL)=17.634 | | E(DIHE)=3.027 E(IMPR)=4.214 E(VDW )=25.945 E(ELEC)=69.619 | | E(HARM)=0.000 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=2.151 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 velocity [A/ps] : -0.00282 -0.00840 0.00174 ang. mom. [amu A/ps] : 17543.10926 6663.42938 32834.63278 kin. ener. [Kcal/mol] : 0.02375 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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)=-16349.175 E(kin)=365.269 temperature=25.137 | | Etotal =-16714.444 grad(E)=11.612 E(BOND)=738.822 E(ANGL)=386.553 | | E(DIHE)=2255.958 E(IMPR)=133.406 E(VDW )=1450.534 E(ELEC)=-21715.143 | | E(HARM)=0.000 E(CDIH)=7.647 E(NCS )=0.000 E(NOE )=27.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16760.303 E(kin)=373.429 temperature=25.698 | | Etotal =-17133.732 grad(E)=8.026 E(BOND)=645.944 E(ANGL)=318.344 | | E(DIHE)=2245.205 E(IMPR)=101.969 E(VDW )=1473.799 E(ELEC)=-21951.878 | | E(HARM)=0.000 E(CDIH)=6.998 E(NCS )=0.000 E(NOE )=25.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16615.940 E(kin)=413.153 temperature=28.432 | | Etotal =-17029.092 grad(E)=8.727 E(BOND)=664.604 E(ANGL)=330.062 | | E(DIHE)=2250.324 E(IMPR)=106.974 E(VDW )=1440.432 E(ELEC)=-21856.993 | | E(HARM)=0.000 E(CDIH)=7.506 E(NCS )=0.000 E(NOE )=27.998 | | 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)=125.211 E(kin)=30.148 temperature=2.075 | | Etotal =100.520 grad(E)=0.718 E(BOND)=18.188 E(ANGL)=15.930 | | E(DIHE)=3.603 E(IMPR)=5.333 E(VDW )=14.146 E(ELEC)=69.707 | | E(HARM)=0.000 E(CDIH)=0.573 E(NCS )=0.000 E(NOE )=1.106 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 653159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16806.666 E(kin)=362.719 temperature=24.961 | | Etotal =-17169.384 grad(E)=7.797 E(BOND)=662.623 E(ANGL)=298.746 | | E(DIHE)=2248.239 E(IMPR)=97.510 E(VDW )=1564.443 E(ELEC)=-22076.042 | | E(HARM)=0.000 E(CDIH)=6.765 E(NCS )=0.000 E(NOE )=28.332 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16787.629 E(kin)=368.626 temperature=25.368 | | Etotal =-17156.254 grad(E)=7.876 E(BOND)=651.559 E(ANGL)=306.161 | | E(DIHE)=2247.029 E(IMPR)=100.712 E(VDW )=1531.682 E(ELEC)=-22027.497 | | E(HARM)=0.000 E(CDIH)=7.154 E(NCS )=0.000 E(NOE )=26.946 | | 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)=13.763 E(kin)=7.595 temperature=0.523 | | Etotal =14.247 grad(E)=0.224 E(BOND)=8.430 E(ANGL)=5.779 | | E(DIHE)=2.705 E(IMPR)=3.931 E(VDW )=24.399 E(ELEC)=32.535 | | E(HARM)=0.000 E(CDIH)=0.695 E(NCS )=0.000 E(NOE )=0.596 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16701.784 E(kin)=390.889 temperature=26.900 | | Etotal =-17092.673 grad(E)=8.301 E(BOND)=658.081 E(ANGL)=318.111 | | E(DIHE)=2248.677 E(IMPR)=103.843 E(VDW )=1486.057 E(ELEC)=-21942.245 | | E(HARM)=0.000 E(CDIH)=7.330 E(NCS )=0.000 E(NOE )=27.472 | | 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 100 steps ----------------------- | E(kin)+E(total)=123.705 E(kin)=31.288 temperature=2.153 | | Etotal =95.897 grad(E)=0.681 E(BOND)=15.604 E(ANGL)=16.923 | | E(DIHE)=3.586 E(IMPR)=5.635 E(VDW )=49.793 E(ELEC)=101.127 | | E(HARM)=0.000 E(CDIH)=0.661 E(NCS )=0.000 E(NOE )=1.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16798.790 E(kin)=369.877 temperature=25.454 | | Etotal =-17168.667 grad(E)=7.630 E(BOND)=644.182 E(ANGL)=298.269 | | E(DIHE)=2247.357 E(IMPR)=101.667 E(VDW )=1526.759 E(ELEC)=-22021.133 | | E(HARM)=0.000 E(CDIH)=7.319 E(NCS )=0.000 E(NOE )=26.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16805.313 E(kin)=362.458 temperature=24.943 | | Etotal =-17167.771 grad(E)=7.789 E(BOND)=649.554 E(ANGL)=301.140 | | E(DIHE)=2247.749 E(IMPR)=99.119 E(VDW )=1546.250 E(ELEC)=-22046.826 | | E(HARM)=0.000 E(CDIH)=7.148 E(NCS )=0.000 E(NOE )=28.096 | | 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)=3.816 E(kin)=5.394 temperature=0.371 | | Etotal =6.745 grad(E)=0.145 E(BOND)=7.532 E(ANGL)=5.890 | | E(DIHE)=1.547 E(IMPR)=2.070 E(VDW )=11.458 E(ELEC)=16.967 | | E(HARM)=0.000 E(CDIH)=0.610 E(NCS )=0.000 E(NOE )=1.526 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16736.294 E(kin)=381.412 temperature=26.248 | | Etotal =-17117.706 grad(E)=8.130 E(BOND)=655.239 E(ANGL)=312.454 | | E(DIHE)=2248.367 E(IMPR)=102.268 E(VDW )=1506.121 E(ELEC)=-21977.105 | | E(HARM)=0.000 E(CDIH)=7.269 E(NCS )=0.000 E(NOE )=27.680 | | 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 150 steps ----------------------- | E(kin)+E(total)=112.199 E(kin)=29.017 temperature=1.997 | | Etotal =86.019 grad(E)=0.612 E(BOND)=14.049 E(ANGL)=16.325 | | E(DIHE)=3.093 E(IMPR)=5.249 E(VDW )=50.018 E(ELEC)=96.665 | | E(HARM)=0.000 E(CDIH)=0.650 E(NCS )=0.000 E(NOE )=1.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16768.889 E(kin)=352.547 temperature=24.261 | | Etotal =-17121.435 grad(E)=8.207 E(BOND)=649.377 E(ANGL)=317.391 | | E(DIHE)=2245.821 E(IMPR)=102.494 E(VDW )=1498.469 E(ELEC)=-21974.393 | | E(HARM)=0.000 E(CDIH)=9.458 E(NCS )=0.000 E(NOE )=29.949 | | 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)=-16788.414 E(kin)=359.415 temperature=24.734 | | Etotal =-17147.830 grad(E)=7.885 E(BOND)=650.588 E(ANGL)=309.210 | | E(DIHE)=2246.436 E(IMPR)=100.193 E(VDW )=1501.889 E(ELEC)=-21990.906 | | E(HARM)=0.000 E(CDIH)=8.094 E(NCS )=0.000 E(NOE )=26.667 | | 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)=8.656 E(kin)=4.006 temperature=0.276 | | Etotal =11.201 grad(E)=0.130 E(BOND)=7.481 E(ANGL)=7.349 | | E(DIHE)=1.728 E(IMPR)=1.294 E(VDW )=13.884 E(ELEC)=20.126 | | E(HARM)=0.000 E(CDIH)=0.736 E(NCS )=0.000 E(NOE )=1.342 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16749.324 E(kin)=375.913 temperature=25.869 | | Etotal =-17125.237 grad(E)=8.069 E(BOND)=654.076 E(ANGL)=311.643 | | E(DIHE)=2247.884 E(IMPR)=101.750 E(VDW )=1505.063 E(ELEC)=-21980.556 | | E(HARM)=0.000 E(CDIH)=7.475 E(NCS )=0.000 E(NOE )=27.427 | | 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 200 steps ----------------------- | E(kin)+E(total)=99.848 E(kin)=26.948 temperature=1.854 | | Etotal =75.835 grad(E)=0.544 E(BOND)=12.888 E(ANGL)=14.675 | | E(DIHE)=2.936 E(IMPR)=4.679 E(VDW )=43.908 E(ELEC)=84.529 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=1.350 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68561 -4.98928 25.50427 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= 14625 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17121.435 grad(E)=8.207 E(BOND)=649.377 E(ANGL)=317.391 | | E(DIHE)=2245.821 E(IMPR)=102.494 E(VDW )=1498.469 E(ELEC)=-21974.393 | | E(HARM)=0.000 E(CDIH)=9.458 E(NCS )=0.000 E(NOE )=29.949 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17129.486 grad(E)=7.898 E(BOND)=645.959 E(ANGL)=314.148 | | E(DIHE)=2245.764 E(IMPR)=101.553 E(VDW )=1498.315 E(ELEC)=-21974.581 | | E(HARM)=0.000 E(CDIH)=9.421 E(NCS )=0.000 E(NOE )=29.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17187.957 grad(E)=5.485 E(BOND)=620.089 E(ANGL)=290.798 | | E(DIHE)=2245.313 E(IMPR)=96.159 E(VDW )=1497.021 E(ELEC)=-21976.276 | | E(HARM)=0.000 E(CDIH)=9.139 E(NCS )=0.000 E(NOE )=29.799 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17229.741 grad(E)=5.349 E(BOND)=595.567 E(ANGL)=275.248 | | E(DIHE)=2244.753 E(IMPR)=100.556 E(VDW )=1495.078 E(ELEC)=-21979.380 | | E(HARM)=0.000 E(CDIH)=8.868 E(NCS )=0.000 E(NOE )=29.570 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17235.622 grad(E)=8.666 E(BOND)=579.495 E(ANGL)=273.697 | | E(DIHE)=2244.686 E(IMPR)=116.952 E(VDW )=1492.773 E(ELEC)=-21980.964 | | E(HARM)=0.000 E(CDIH)=8.603 E(NCS )=0.000 E(NOE )=29.137 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17254.317 grad(E)=3.904 E(BOND)=584.069 E(ANGL)=273.005 | | E(DIHE)=2244.679 E(IMPR)=92.321 E(VDW )=1493.783 E(ELEC)=-21980.223 | | E(HARM)=0.000 E(CDIH)=8.713 E(NCS )=0.000 E(NOE )=29.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17275.366 grad(E)=2.668 E(BOND)=573.986 E(ANGL)=267.330 | | E(DIHE)=2244.594 E(IMPR)=88.894 E(VDW )=1492.414 E(ELEC)=-21980.225 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=29.097 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-17287.715 grad(E)=3.109 E(BOND)=567.959 E(ANGL)=262.577 | | E(DIHE)=2244.574 E(IMPR)=89.848 E(VDW )=1490.484 E(ELEC)=-21980.242 | | E(HARM)=0.000 E(CDIH)=8.345 E(NCS )=0.000 E(NOE )=28.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17286.633 grad(E)=6.350 E(BOND)=567.290 E(ANGL)=259.094 | | E(DIHE)=2244.462 E(IMPR)=101.653 E(VDW )=1487.167 E(ELEC)=-21982.660 | | E(HARM)=0.000 E(CDIH)=8.039 E(NCS )=0.000 E(NOE )=28.321 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-17298.048 grad(E)=2.655 E(BOND)=566.207 E(ANGL)=259.958 | | E(DIHE)=2244.454 E(IMPR)=87.220 E(VDW )=1488.815 E(ELEC)=-21981.418 | | E(HARM)=0.000 E(CDIH)=8.183 E(NCS )=0.000 E(NOE )=28.532 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-17308.797 grad(E)=1.966 E(BOND)=564.394 E(ANGL)=257.584 | | E(DIHE)=2244.234 E(IMPR)=85.377 E(VDW )=1487.131 E(ELEC)=-21984.004 | | E(HARM)=0.000 E(CDIH)=8.111 E(NCS )=0.000 E(NOE )=28.376 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17311.194 grad(E)=2.804 E(BOND)=564.407 E(ANGL)=256.659 | | E(DIHE)=2244.134 E(IMPR)=87.248 E(VDW )=1485.938 E(ELEC)=-21985.933 | | E(HARM)=0.000 E(CDIH)=8.088 E(NCS )=0.000 E(NOE )=28.266 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17326.291 grad(E)=2.329 E(BOND)=564.504 E(ANGL)=253.851 | | E(DIHE)=2243.182 E(IMPR)=85.591 E(VDW )=1483.180 E(ELEC)=-21992.737 | | E(HARM)=0.000 E(CDIH)=8.119 E(NCS )=0.000 E(NOE )=28.018 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17326.632 grad(E)=2.691 E(BOND)=565.114 E(ANGL)=253.744 | | E(DIHE)=2243.037 E(IMPR)=86.544 E(VDW )=1482.744 E(ELEC)=-21993.921 | | E(HARM)=0.000 E(CDIH)=8.127 E(NCS )=0.000 E(NOE )=27.979 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17336.943 grad(E)=3.136 E(BOND)=566.474 E(ANGL)=251.245 | | E(DIHE)=2243.065 E(IMPR)=88.102 E(VDW )=1480.252 E(ELEC)=-22002.008 | | E(HARM)=0.000 E(CDIH)=8.179 E(NCS )=0.000 E(NOE )=27.749 | | 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= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17337.788 grad(E)=2.389 E(BOND)=565.552 E(ANGL)=251.388 | | E(DIHE)=2243.045 E(IMPR)=85.818 E(VDW )=1480.733 E(ELEC)=-22000.269 | | E(HARM)=0.000 E(CDIH)=8.152 E(NCS )=0.000 E(NOE )=27.794 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17350.232 grad(E)=1.798 E(BOND)=565.324 E(ANGL)=248.572 | | E(DIHE)=2243.088 E(IMPR)=84.022 E(VDW )=1479.243 E(ELEC)=-22006.251 | | E(HARM)=0.000 E(CDIH)=8.110 E(NCS )=0.000 E(NOE )=27.660 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17352.824 grad(E)=2.564 E(BOND)=567.141 E(ANGL)=247.757 | | E(DIHE)=2243.232 E(IMPR)=85.449 E(VDW )=1478.387 E(ELEC)=-22010.473 | | E(HARM)=0.000 E(CDIH)=8.107 E(NCS )=0.000 E(NOE )=27.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17366.599 grad(E)=3.235 E(BOND)=568.714 E(ANGL)=246.256 | | E(DIHE)=2242.688 E(IMPR)=87.002 E(VDW )=1476.273 E(ELEC)=-22023.015 | | E(HARM)=0.000 E(CDIH)=8.064 E(NCS )=0.000 E(NOE )=27.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17366.697 grad(E)=2.977 E(BOND)=568.328 E(ANGL)=246.157 | | E(DIHE)=2242.719 E(IMPR)=86.259 E(VDW )=1476.397 E(ELEC)=-22022.047 | | E(HARM)=0.000 E(CDIH)=8.060 E(NCS )=0.000 E(NOE )=27.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17374.392 grad(E)=3.691 E(BOND)=571.958 E(ANGL)=246.939 | | E(DIHE)=2242.497 E(IMPR)=88.569 E(VDW )=1474.807 E(ELEC)=-22034.605 | | E(HARM)=0.000 E(CDIH)=8.132 E(NCS )=0.000 E(NOE )=27.312 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17376.295 grad(E)=2.384 E(BOND)=570.002 E(ANGL)=246.255 | | E(DIHE)=2242.544 E(IMPR)=85.018 E(VDW )=1475.186 E(ELEC)=-22030.745 | | E(HARM)=0.000 E(CDIH)=8.102 E(NCS )=0.000 E(NOE )=27.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-17385.083 grad(E)=1.522 E(BOND)=569.938 E(ANGL)=245.429 | | E(DIHE)=2242.580 E(IMPR)=83.123 E(VDW )=1474.684 E(ELEC)=-22036.197 | | E(HARM)=0.000 E(CDIH)=8.067 E(NCS )=0.000 E(NOE )=27.292 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17387.062 grad(E)=1.975 E(BOND)=571.503 E(ANGL)=245.522 | | E(DIHE)=2242.658 E(IMPR)=83.742 E(VDW )=1474.460 E(ELEC)=-22040.278 | | E(HARM)=0.000 E(CDIH)=8.073 E(NCS )=0.000 E(NOE )=27.259 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17391.319 grad(E)=2.792 E(BOND)=571.676 E(ANGL)=245.537 | | E(DIHE)=2242.536 E(IMPR)=85.114 E(VDW )=1474.129 E(ELEC)=-22045.416 | | E(HARM)=0.000 E(CDIH)=7.925 E(NCS )=0.000 E(NOE )=27.181 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-17392.253 grad(E)=1.870 E(BOND)=571.227 E(ANGL)=245.298 | | E(DIHE)=2242.565 E(IMPR)=83.192 E(VDW )=1474.188 E(ELEC)=-22043.890 | | E(HARM)=0.000 E(CDIH)=7.964 E(NCS )=0.000 E(NOE )=27.202 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17398.101 grad(E)=1.478 E(BOND)=569.843 E(ANGL)=244.914 | | E(DIHE)=2242.536 E(IMPR)=82.185 E(VDW )=1474.061 E(ELEC)=-22046.575 | | E(HARM)=0.000 E(CDIH)=7.808 E(NCS )=0.000 E(NOE )=27.126 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-17398.513 grad(E)=1.881 E(BOND)=569.764 E(ANGL)=245.012 | | E(DIHE)=2242.542 E(IMPR)=82.751 E(VDW )=1474.055 E(ELEC)=-22047.498 | | E(HARM)=0.000 E(CDIH)=7.759 E(NCS )=0.000 E(NOE )=27.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17405.631 grad(E)=1.846 E(BOND)=567.633 E(ANGL)=244.360 | | E(DIHE)=2242.572 E(IMPR)=82.722 E(VDW )=1473.909 E(ELEC)=-22051.535 | | E(HARM)=0.000 E(CDIH)=7.736 E(NCS )=0.000 E(NOE )=26.973 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17405.766 grad(E)=2.118 E(BOND)=567.501 E(ANGL)=244.405 | | E(DIHE)=2242.581 E(IMPR)=83.312 E(VDW )=1473.916 E(ELEC)=-22052.170 | | E(HARM)=0.000 E(CDIH)=7.737 E(NCS )=0.000 E(NOE )=26.954 | | E(COUP)=0.000 E(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 =-17412.636 grad(E)=1.842 E(BOND)=565.674 E(ANGL)=244.514 | | E(DIHE)=2242.330 E(IMPR)=83.510 E(VDW )=1474.263 E(ELEC)=-22057.587 | | E(HARM)=0.000 E(CDIH)=7.844 E(NCS )=0.000 E(NOE )=26.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17412.655 grad(E)=1.747 E(BOND)=565.680 E(ANGL)=244.457 | | E(DIHE)=2242.340 E(IMPR)=83.291 E(VDW )=1474.234 E(ELEC)=-22057.318 | | E(HARM)=0.000 E(CDIH)=7.838 E(NCS )=0.000 E(NOE )=26.823 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17418.014 grad(E)=1.382 E(BOND)=563.742 E(ANGL)=244.703 | | E(DIHE)=2242.624 E(IMPR)=82.550 E(VDW )=1474.820 E(ELEC)=-22061.082 | | E(HARM)=0.000 E(CDIH)=7.843 E(NCS )=0.000 E(NOE )=26.785 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17418.130 grad(E)=1.588 E(BOND)=563.639 E(ANGL)=244.860 | | E(DIHE)=2242.678 E(IMPR)=82.844 E(VDW )=1474.940 E(ELEC)=-22061.719 | | E(HARM)=0.000 E(CDIH)=7.850 E(NCS )=0.000 E(NOE )=26.779 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17420.313 grad(E)=2.484 E(BOND)=562.746 E(ANGL)=245.020 | | E(DIHE)=2242.806 E(IMPR)=84.335 E(VDW )=1475.758 E(ELEC)=-22065.534 | | E(HARM)=0.000 E(CDIH)=7.758 E(NCS )=0.000 E(NOE )=26.797 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-17421.116 grad(E)=1.543 E(BOND)=562.829 E(ANGL)=244.809 | | E(DIHE)=2242.757 E(IMPR)=82.693 E(VDW )=1475.455 E(ELEC)=-22064.234 | | E(HARM)=0.000 E(CDIH)=7.785 E(NCS )=0.000 E(NOE )=26.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17425.103 grad(E)=1.066 E(BOND)=562.190 E(ANGL)=244.037 | | E(DIHE)=2242.607 E(IMPR)=82.218 E(VDW )=1475.902 E(ELEC)=-22066.606 | | E(HARM)=0.000 E(CDIH)=7.725 E(NCS )=0.000 E(NOE )=26.823 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-17425.948 grad(E)=1.456 E(BOND)=562.259 E(ANGL)=243.826 | | E(DIHE)=2242.517 E(IMPR)=82.930 E(VDW )=1476.278 E(ELEC)=-22068.303 | | E(HARM)=0.000 E(CDIH)=7.695 E(NCS )=0.000 E(NOE )=26.850 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-17431.793 grad(E)=1.129 E(BOND)=562.669 E(ANGL)=242.214 | | E(DIHE)=2242.591 E(IMPR)=82.402 E(VDW )=1476.838 E(ELEC)=-22073.145 | | E(HARM)=0.000 E(CDIH)=7.785 E(NCS )=0.000 E(NOE )=26.852 | | 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= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-17432.645 grad(E)=1.558 E(BOND)=563.682 E(ANGL)=241.878 | | E(DIHE)=2242.651 E(IMPR)=82.997 E(VDW )=1477.247 E(ELEC)=-22075.813 | | E(HARM)=0.000 E(CDIH)=7.853 E(NCS )=0.000 E(NOE )=26.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0004 ----------------------- | Etotal =-17435.135 grad(E)=2.875 E(BOND)=565.581 E(ANGL)=241.403 | | E(DIHE)=2242.475 E(IMPR)=86.393 E(VDW )=1479.074 E(ELEC)=-22084.688 | | E(HARM)=0.000 E(CDIH)=7.858 E(NCS )=0.000 E(NOE )=26.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-17436.757 grad(E)=1.662 E(BOND)=564.415 E(ANGL)=241.290 | | E(DIHE)=2242.525 E(IMPR)=83.344 E(VDW )=1478.298 E(ELEC)=-22081.275 | | E(HARM)=0.000 E(CDIH)=7.846 E(NCS )=0.000 E(NOE )=26.799 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17441.331 grad(E)=1.310 E(BOND)=565.465 E(ANGL)=240.838 | | E(DIHE)=2242.522 E(IMPR)=82.685 E(VDW )=1479.635 E(ELEC)=-22086.894 | | E(HARM)=0.000 E(CDIH)=7.727 E(NCS )=0.000 E(NOE )=26.690 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17441.389 grad(E)=1.461 E(BOND)=565.736 E(ANGL)=240.864 | | E(DIHE)=2242.525 E(IMPR)=82.874 E(VDW )=1479.820 E(ELEC)=-22087.600 | | E(HARM)=0.000 E(CDIH)=7.715 E(NCS )=0.000 E(NOE )=26.677 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17445.064 grad(E)=1.415 E(BOND)=566.605 E(ANGL)=239.984 | | E(DIHE)=2242.369 E(IMPR)=82.695 E(VDW )=1481.072 E(ELEC)=-22091.973 | | E(HARM)=0.000 E(CDIH)=7.611 E(NCS )=0.000 E(NOE )=26.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17445.067 grad(E)=1.457 E(BOND)=566.655 E(ANGL)=239.971 | | E(DIHE)=2242.365 E(IMPR)=82.757 E(VDW )=1481.113 E(ELEC)=-22092.105 | | E(HARM)=0.000 E(CDIH)=7.609 E(NCS )=0.000 E(NOE )=26.569 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17448.435 grad(E)=1.472 E(BOND)=567.487 E(ANGL)=239.275 | | E(DIHE)=2241.979 E(IMPR)=82.930 E(VDW )=1482.444 E(ELEC)=-22096.588 | | E(HARM)=0.000 E(CDIH)=7.576 E(NCS )=0.000 E(NOE )=26.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17448.458 grad(E)=1.357 E(BOND)=567.361 E(ANGL)=239.287 | | E(DIHE)=2242.007 E(IMPR)=82.755 E(VDW )=1482.336 E(ELEC)=-22096.250 | | E(HARM)=0.000 E(CDIH)=7.577 E(NCS )=0.000 E(NOE )=26.470 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17451.534 grad(E)=1.135 E(BOND)=567.442 E(ANGL)=239.263 | | E(DIHE)=2241.913 E(IMPR)=81.943 E(VDW )=1483.630 E(ELEC)=-22099.705 | | E(HARM)=0.000 E(CDIH)=7.571 E(NCS )=0.000 E(NOE )=26.410 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17451.541 grad(E)=1.191 E(BOND)=567.480 E(ANGL)=239.282 | | E(DIHE)=2241.910 E(IMPR)=81.989 E(VDW )=1483.699 E(ELEC)=-22099.879 | | E(HARM)=0.000 E(CDIH)=7.572 E(NCS )=0.000 E(NOE )=26.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17453.916 grad(E)=1.412 E(BOND)=566.925 E(ANGL)=239.183 | | E(DIHE)=2241.871 E(IMPR)=82.037 E(VDW )=1484.927 E(ELEC)=-22102.815 | | E(HARM)=0.000 E(CDIH)=7.556 E(NCS )=0.000 E(NOE )=26.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17453.916 grad(E)=1.412 E(BOND)=566.925 E(ANGL)=239.183 | | E(DIHE)=2241.871 E(IMPR)=82.037 E(VDW )=1484.927 E(ELEC)=-22102.815 | | E(HARM)=0.000 E(CDIH)=7.556 E(NCS )=0.000 E(NOE )=26.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17456.798 grad(E)=0.980 E(BOND)=566.460 E(ANGL)=238.983 | | E(DIHE)=2241.770 E(IMPR)=81.562 E(VDW )=1486.210 E(ELEC)=-22105.784 | | E(HARM)=0.000 E(CDIH)=7.574 E(NCS )=0.000 E(NOE )=26.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17456.935 grad(E)=1.185 E(BOND)=566.483 E(ANGL)=239.030 | | E(DIHE)=2241.748 E(IMPR)=81.799 E(VDW )=1486.575 E(ELEC)=-22106.586 | | E(HARM)=0.000 E(CDIH)=7.580 E(NCS )=0.000 E(NOE )=26.436 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17459.931 grad(E)=0.878 E(BOND)=565.782 E(ANGL)=238.217 | | E(DIHE)=2241.530 E(IMPR)=81.706 E(VDW )=1487.630 E(ELEC)=-22108.943 | | E(HARM)=0.000 E(CDIH)=7.663 E(NCS )=0.000 E(NOE )=26.484 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17460.531 grad(E)=1.240 E(BOND)=565.769 E(ANGL)=237.999 | | E(DIHE)=2241.394 E(IMPR)=82.198 E(VDW )=1488.409 E(ELEC)=-22110.564 | | E(HARM)=0.000 E(CDIH)=7.744 E(NCS )=0.000 E(NOE )=26.520 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17461.184 grad(E)=2.249 E(BOND)=564.939 E(ANGL)=237.465 | | E(DIHE)=2241.205 E(IMPR)=83.888 E(VDW )=1490.639 E(ELEC)=-22113.759 | | E(HARM)=0.000 E(CDIH)=7.803 E(NCS )=0.000 E(NOE )=26.636 | | 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= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17462.509 grad(E)=1.106 E(BOND)=565.022 E(ANGL)=237.496 | | E(DIHE)=2241.283 E(IMPR)=82.057 E(VDW )=1489.602 E(ELEC)=-22112.325 | | E(HARM)=0.000 E(CDIH)=7.772 E(NCS )=0.000 E(NOE )=26.582 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17464.584 grad(E)=0.719 E(BOND)=564.449 E(ANGL)=237.437 | | E(DIHE)=2241.280 E(IMPR)=81.605 E(VDW )=1490.582 E(ELEC)=-22114.249 | | E(HARM)=0.000 E(CDIH)=7.694 E(NCS )=0.000 E(NOE )=26.619 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-17464.799 grad(E)=0.918 E(BOND)=564.426 E(ANGL)=237.539 | | E(DIHE)=2241.287 E(IMPR)=81.710 E(VDW )=1491.032 E(ELEC)=-22115.099 | | E(HARM)=0.000 E(CDIH)=7.670 E(NCS )=0.000 E(NOE )=26.637 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-17466.679 grad(E)=0.928 E(BOND)=564.670 E(ANGL)=237.468 | | E(DIHE)=2241.318 E(IMPR)=81.633 E(VDW )=1492.045 E(ELEC)=-22118.096 | | E(HARM)=0.000 E(CDIH)=7.628 E(NCS )=0.000 E(NOE )=26.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-17466.756 grad(E)=1.136 E(BOND)=564.827 E(ANGL)=237.505 | | E(DIHE)=2241.330 E(IMPR)=81.837 E(VDW )=1492.306 E(ELEC)=-22118.842 | | E(HARM)=0.000 E(CDIH)=7.619 E(NCS )=0.000 E(NOE )=26.662 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17468.401 grad(E)=1.329 E(BOND)=565.698 E(ANGL)=237.270 | | E(DIHE)=2241.588 E(IMPR)=82.151 E(VDW )=1493.502 E(ELEC)=-22122.861 | | E(HARM)=0.000 E(CDIH)=7.602 E(NCS )=0.000 E(NOE )=26.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17468.444 grad(E)=1.136 E(BOND)=565.530 E(ANGL)=237.272 | | E(DIHE)=2241.551 E(IMPR)=81.925 E(VDW )=1493.332 E(ELEC)=-22122.308 | | E(HARM)=0.000 E(CDIH)=7.604 E(NCS )=0.000 E(NOE )=26.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17470.662 grad(E)=0.807 E(BOND)=566.111 E(ANGL)=236.768 | | E(DIHE)=2241.806 E(IMPR)=81.583 E(VDW )=1494.438 E(ELEC)=-22125.543 | | E(HARM)=0.000 E(CDIH)=7.581 E(NCS )=0.000 E(NOE )=26.594 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17470.906 grad(E)=1.057 E(BOND)=566.567 E(ANGL)=236.664 | | E(DIHE)=2241.932 E(IMPR)=81.838 E(VDW )=1494.971 E(ELEC)=-22127.025 | | E(HARM)=0.000 E(CDIH)=7.576 E(NCS )=0.000 E(NOE )=26.570 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17472.697 grad(E)=1.226 E(BOND)=566.722 E(ANGL)=236.223 | | E(DIHE)=2241.922 E(IMPR)=82.175 E(VDW )=1496.467 E(ELEC)=-22130.185 | | E(HARM)=0.000 E(CDIH)=7.518 E(NCS )=0.000 E(NOE )=26.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17472.743 grad(E)=1.049 E(BOND)=566.641 E(ANGL)=236.244 | | E(DIHE)=2241.922 E(IMPR)=81.951 E(VDW )=1496.254 E(ELEC)=-22129.754 | | E(HARM)=0.000 E(CDIH)=7.523 E(NCS )=0.000 E(NOE )=26.476 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17474.575 grad(E)=0.891 E(BOND)=566.771 E(ANGL)=235.970 | | E(DIHE)=2241.955 E(IMPR)=81.703 E(VDW )=1497.564 E(ELEC)=-22132.422 | | E(HARM)=0.000 E(CDIH)=7.495 E(NCS )=0.000 E(NOE )=26.389 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17474.575 grad(E)=0.903 E(BOND)=566.779 E(ANGL)=235.970 | | E(DIHE)=2241.956 E(IMPR)=81.713 E(VDW )=1497.582 E(ELEC)=-22132.457 | | E(HARM)=0.000 E(CDIH)=7.495 E(NCS )=0.000 E(NOE )=26.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17476.142 grad(E)=0.906 E(BOND)=567.166 E(ANGL)=235.663 | | E(DIHE)=2241.959 E(IMPR)=81.908 E(VDW )=1498.500 E(ELEC)=-22135.215 | | E(HARM)=0.000 E(CDIH)=7.512 E(NCS )=0.000 E(NOE )=26.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17476.180 grad(E)=1.058 E(BOND)=567.292 E(ANGL)=235.645 | | E(DIHE)=2241.961 E(IMPR)=82.086 E(VDW )=1498.674 E(ELEC)=-22135.716 | | E(HARM)=0.000 E(CDIH)=7.518 E(NCS )=0.000 E(NOE )=26.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17477.742 grad(E)=0.881 E(BOND)=567.893 E(ANGL)=235.602 | | E(DIHE)=2241.863 E(IMPR)=82.258 E(VDW )=1499.860 E(ELEC)=-22139.158 | | E(HARM)=0.000 E(CDIH)=7.568 E(NCS )=0.000 E(NOE )=26.373 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17477.744 grad(E)=0.858 E(BOND)=567.869 E(ANGL)=235.597 | | E(DIHE)=2241.865 E(IMPR)=82.228 E(VDW )=1499.828 E(ELEC)=-22139.068 | | E(HARM)=0.000 E(CDIH)=7.566 E(NCS )=0.000 E(NOE )=26.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17479.290 grad(E)=0.615 E(BOND)=567.359 E(ANGL)=235.474 | | E(DIHE)=2241.843 E(IMPR)=82.216 E(VDW )=1500.670 E(ELEC)=-22140.789 | | E(HARM)=0.000 E(CDIH)=7.532 E(NCS )=0.000 E(NOE )=26.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0002 ----------------------- | Etotal =-17479.827 grad(E)=0.880 E(BOND)=567.214 E(ANGL)=235.589 | | E(DIHE)=2241.837 E(IMPR)=82.562 E(VDW )=1501.574 E(ELEC)=-22142.558 | | E(HARM)=0.000 E(CDIH)=7.512 E(NCS )=0.000 E(NOE )=26.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0004 ----------------------- | Etotal =-17480.506 grad(E)=1.830 E(BOND)=566.206 E(ANGL)=235.207 | | E(DIHE)=2241.608 E(IMPR)=83.914 E(VDW )=1503.678 E(ELEC)=-22145.114 | | E(HARM)=0.000 E(CDIH)=7.456 E(NCS )=0.000 E(NOE )=26.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-17481.071 grad(E)=1.034 E(BOND)=566.482 E(ANGL)=235.263 | | E(DIHE)=2241.694 E(IMPR)=82.790 E(VDW )=1502.813 E(ELEC)=-22144.088 | | E(HARM)=0.000 E(CDIH)=7.475 E(NCS )=0.000 E(NOE )=26.500 | | 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 =-17482.484 grad(E)=0.718 E(BOND)=565.771 E(ANGL)=235.009 | | E(DIHE)=2241.592 E(IMPR)=82.548 E(VDW )=1504.187 E(ELEC)=-22145.611 | | E(HARM)=0.000 E(CDIH)=7.443 E(NCS )=0.000 E(NOE )=26.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17482.510 grad(E)=0.813 E(BOND)=565.707 E(ANGL)=235.004 | | E(DIHE)=2241.578 E(IMPR)=82.614 E(VDW )=1504.405 E(ELEC)=-22145.847 | | E(HARM)=0.000 E(CDIH)=7.440 E(NCS )=0.000 E(NOE )=26.589 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17483.736 grad(E)=0.591 E(BOND)=565.528 E(ANGL)=235.147 | | E(DIHE)=2241.643 E(IMPR)=82.145 E(VDW )=1505.466 E(ELEC)=-22147.712 | | E(HARM)=0.000 E(CDIH)=7.390 E(NCS )=0.000 E(NOE )=26.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17483.929 grad(E)=0.807 E(BOND)=565.556 E(ANGL)=235.311 | | E(DIHE)=2241.688 E(IMPR)=82.154 E(VDW )=1506.097 E(ELEC)=-22148.797 | | E(HARM)=0.000 E(CDIH)=7.363 E(NCS )=0.000 E(NOE )=26.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17485.108 grad(E)=0.942 E(BOND)=565.846 E(ANGL)=235.900 | | E(DIHE)=2241.734 E(IMPR)=81.876 E(VDW )=1507.781 E(ELEC)=-22152.364 | | E(HARM)=0.000 E(CDIH)=7.316 E(NCS )=0.000 E(NOE )=26.803 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17485.135 grad(E)=0.813 E(BOND)=565.766 E(ANGL)=235.793 | | E(DIHE)=2241.727 E(IMPR)=81.810 E(VDW )=1507.557 E(ELEC)=-22151.898 | | E(HARM)=0.000 E(CDIH)=7.321 E(NCS )=0.000 E(NOE )=26.789 | | 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= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-17486.290 grad(E)=0.808 E(BOND)=566.200 E(ANGL)=236.025 | | E(DIHE)=2241.727 E(IMPR)=81.551 E(VDW )=1509.042 E(ELEC)=-22155.048 | | E(HARM)=0.000 E(CDIH)=7.357 E(NCS )=0.000 E(NOE )=26.857 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17486.292 grad(E)=0.774 E(BOND)=566.171 E(ANGL)=236.009 | | E(DIHE)=2241.726 E(IMPR)=81.532 E(VDW )=1508.979 E(ELEC)=-22154.917 | | E(HARM)=0.000 E(CDIH)=7.355 E(NCS )=0.000 E(NOE )=26.854 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17487.555 grad(E)=0.717 E(BOND)=566.503 E(ANGL)=235.626 | | E(DIHE)=2241.593 E(IMPR)=81.510 E(VDW )=1510.321 E(ELEC)=-22157.421 | | E(HARM)=0.000 E(CDIH)=7.420 E(NCS )=0.000 E(NOE )=26.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17487.610 grad(E)=0.879 E(BOND)=566.665 E(ANGL)=235.574 | | E(DIHE)=2241.561 E(IMPR)=81.638 E(VDW )=1510.675 E(ELEC)=-22158.067 | | E(HARM)=0.000 E(CDIH)=7.439 E(NCS )=0.000 E(NOE )=26.904 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17488.425 grad(E)=1.170 E(BOND)=567.251 E(ANGL)=235.150 | | E(DIHE)=2241.448 E(IMPR)=82.045 E(VDW )=1512.574 E(ELEC)=-22161.323 | | E(HARM)=0.000 E(CDIH)=7.481 E(NCS )=0.000 E(NOE )=26.950 | | 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= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-17488.564 grad(E)=0.812 E(BOND)=567.036 E(ANGL)=235.231 | | E(DIHE)=2241.476 E(IMPR)=81.670 E(VDW )=1512.042 E(ELEC)=-22160.425 | | E(HARM)=0.000 E(CDIH)=7.469 E(NCS )=0.000 E(NOE )=26.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17489.723 grad(E)=0.554 E(BOND)=567.269 E(ANGL)=234.962 | | E(DIHE)=2241.547 E(IMPR)=81.547 E(VDW )=1513.294 E(ELEC)=-22162.752 | | E(HARM)=0.000 E(CDIH)=7.447 E(NCS )=0.000 E(NOE )=26.963 | | 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-17489.970 grad(E)=0.750 E(BOND)=567.626 E(ANGL)=234.890 | | E(DIHE)=2241.603 E(IMPR)=81.703 E(VDW )=1514.215 E(ELEC)=-22164.428 | | E(HARM)=0.000 E(CDIH)=7.439 E(NCS )=0.000 E(NOE )=26.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-17490.567 grad(E)=1.319 E(BOND)=568.216 E(ANGL)=235.085 | | E(DIHE)=2241.668 E(IMPR)=82.073 E(VDW )=1516.224 E(ELEC)=-22168.258 | | E(HARM)=0.000 E(CDIH)=7.414 E(NCS )=0.000 E(NOE )=27.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-17490.768 grad(E)=0.843 E(BOND)=567.962 E(ANGL)=234.981 | | E(DIHE)=2241.644 E(IMPR)=81.657 E(VDW )=1515.546 E(ELEC)=-22166.980 | | E(HARM)=0.000 E(CDIH)=7.421 E(NCS )=0.000 E(NOE )=27.001 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17491.821 grad(E)=0.536 E(BOND)=568.194 E(ANGL)=235.227 | | E(DIHE)=2241.591 E(IMPR)=81.387 E(VDW )=1516.853 E(ELEC)=-22169.479 | | E(HARM)=0.000 E(CDIH)=7.397 E(NCS )=0.000 E(NOE )=27.009 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-17491.941 grad(E)=0.679 E(BOND)=568.414 E(ANGL)=235.410 | | E(DIHE)=2241.568 E(IMPR)=81.438 E(VDW )=1517.479 E(ELEC)=-22170.654 | | E(HARM)=0.000 E(CDIH)=7.390 E(NCS )=0.000 E(NOE )=27.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17493.010 grad(E)=0.511 E(BOND)=568.177 E(ANGL)=235.259 | | E(DIHE)=2241.558 E(IMPR)=81.299 E(VDW )=1518.814 E(ELEC)=-22172.414 | | E(HARM)=0.000 E(CDIH)=7.302 E(NCS )=0.000 E(NOE )=26.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-17493.220 grad(E)=0.722 E(BOND)=568.162 E(ANGL)=235.253 | | E(DIHE)=2241.558 E(IMPR)=81.449 E(VDW )=1519.739 E(ELEC)=-22173.608 | | E(HARM)=0.000 E(CDIH)=7.245 E(NCS )=0.000 E(NOE )=26.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17494.444 grad(E)=0.837 E(BOND)=567.902 E(ANGL)=234.622 | | E(DIHE)=2241.852 E(IMPR)=81.496 E(VDW )=1522.036 E(ELEC)=-22176.399 | | E(HARM)=0.000 E(CDIH)=7.151 E(NCS )=0.000 E(NOE )=26.897 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17494.446 grad(E)=0.803 E(BOND)=567.899 E(ANGL)=234.638 | | E(DIHE)=2241.840 E(IMPR)=81.467 E(VDW )=1521.941 E(ELEC)=-22176.286 | | E(HARM)=0.000 E(CDIH)=7.154 E(NCS )=0.000 E(NOE )=26.900 | | 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= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-17495.254 grad(E)=1.042 E(BOND)=567.775 E(ANGL)=234.038 | | E(DIHE)=2242.007 E(IMPR)=81.858 E(VDW )=1524.363 E(ELEC)=-22179.238 | | E(HARM)=0.000 E(CDIH)=7.160 E(NCS )=0.000 E(NOE )=26.782 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-17495.360 grad(E)=0.753 E(BOND)=567.750 E(ANGL)=234.144 | | E(DIHE)=2241.962 E(IMPR)=81.563 E(VDW )=1523.740 E(ELEC)=-22178.489 | | E(HARM)=0.000 E(CDIH)=7.157 E(NCS )=0.000 E(NOE )=26.812 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17496.384 grad(E)=0.526 E(BOND)=567.864 E(ANGL)=233.993 | | E(DIHE)=2242.034 E(IMPR)=81.447 E(VDW )=1525.349 E(ELEC)=-22180.970 | | E(HARM)=0.000 E(CDIH)=7.181 E(NCS )=0.000 E(NOE )=26.716 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-17496.448 grad(E)=0.654 E(BOND)=567.976 E(ANGL)=233.996 | | E(DIHE)=2242.060 E(IMPR)=81.534 E(VDW )=1525.868 E(ELEC)=-22181.758 | | E(HARM)=0.000 E(CDIH)=7.191 E(NCS )=0.000 E(NOE )=26.686 | | 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= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17497.254 grad(E)=0.757 E(BOND)=567.807 E(ANGL)=234.005 | | E(DIHE)=2242.145 E(IMPR)=81.493 E(VDW )=1527.582 E(ELEC)=-22184.058 | | E(HARM)=0.000 E(CDIH)=7.154 E(NCS )=0.000 E(NOE )=26.617 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17497.254 grad(E)=0.759 E(BOND)=567.807 E(ANGL)=234.005 | | E(DIHE)=2242.145 E(IMPR)=81.495 E(VDW )=1527.587 E(ELEC)=-22184.065 | | E(HARM)=0.000 E(CDIH)=7.154 E(NCS )=0.000 E(NOE )=26.617 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17498.017 grad(E)=0.672 E(BOND)=567.635 E(ANGL)=234.056 | | E(DIHE)=2242.240 E(IMPR)=81.204 E(VDW )=1529.331 E(ELEC)=-22186.177 | | E(HARM)=0.000 E(CDIH)=7.129 E(NCS )=0.000 E(NOE )=26.565 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17498.019 grad(E)=0.636 E(BOND)=567.635 E(ANGL)=234.048 | | E(DIHE)=2242.235 E(IMPR)=81.194 E(VDW )=1529.240 E(ELEC)=-22186.067 | | E(HARM)=0.000 E(CDIH)=7.130 E(NCS )=0.000 E(NOE )=26.568 | | E(COUP)=0.000 E(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 =-17498.737 grad(E)=0.527 E(BOND)=567.524 E(ANGL)=233.976 | | E(DIHE)=2242.301 E(IMPR)=80.947 E(VDW )=1530.424 E(ELEC)=-22187.612 | | E(HARM)=0.000 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=26.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17498.828 grad(E)=0.724 E(BOND)=567.529 E(ANGL)=233.980 | | E(DIHE)=2242.337 E(IMPR)=80.981 E(VDW )=1531.027 E(ELEC)=-22188.391 | | E(HARM)=0.000 E(CDIH)=7.185 E(NCS )=0.000 E(NOE )=26.523 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17499.591 grad(E)=0.707 E(BOND)=567.791 E(ANGL)=233.961 | | E(DIHE)=2242.347 E(IMPR)=80.977 E(VDW )=1532.832 E(ELEC)=-22191.229 | | E(HARM)=0.000 E(CDIH)=7.255 E(NCS )=0.000 E(NOE )=26.475 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17499.593 grad(E)=0.668 E(BOND)=567.768 E(ANGL)=233.956 | | E(DIHE)=2242.346 E(IMPR)=80.950 E(VDW )=1532.734 E(ELEC)=-22191.076 | | E(HARM)=0.000 E(CDIH)=7.251 E(NCS )=0.000 E(NOE )=26.478 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17500.410 grad(E)=0.540 E(BOND)=568.078 E(ANGL)=234.056 | | E(DIHE)=2242.256 E(IMPR)=80.950 E(VDW )=1534.228 E(ELEC)=-22193.665 | | E(HARM)=0.000 E(CDIH)=7.248 E(NCS )=0.000 E(NOE )=26.439 | | 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= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17500.467 grad(E)=0.687 E(BOND)=568.234 E(ANGL)=234.128 | | E(DIHE)=2242.228 E(IMPR)=81.075 E(VDW )=1534.746 E(ELEC)=-22194.553 | | E(HARM)=0.000 E(CDIH)=7.248 E(NCS )=0.000 E(NOE )=26.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-17501.262 grad(E)=0.793 E(BOND)=568.761 E(ANGL)=234.382 | | E(DIHE)=2242.094 E(IMPR)=81.181 E(VDW )=1536.724 E(ELEC)=-22197.971 | | E(HARM)=0.000 E(CDIH)=7.177 E(NCS )=0.000 E(NOE )=26.390 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17501.268 grad(E)=0.725 E(BOND)=568.703 E(ANGL)=234.349 | | E(DIHE)=2242.105 E(IMPR)=81.129 E(VDW )=1536.559 E(ELEC)=-22197.689 | | E(HARM)=0.000 E(CDIH)=7.183 E(NCS )=0.000 E(NOE )=26.392 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17502.112 grad(E)=0.596 E(BOND)=568.917 E(ANGL)=234.237 | | E(DIHE)=2242.064 E(IMPR)=81.180 E(VDW )=1538.397 E(ELEC)=-22200.439 | | E(HARM)=0.000 E(CDIH)=7.146 E(NCS )=0.000 E(NOE )=26.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17502.114 grad(E)=0.627 E(BOND)=568.939 E(ANGL)=234.237 | | E(DIHE)=2242.063 E(IMPR)=81.209 E(VDW )=1538.501 E(ELEC)=-22200.592 | | E(HARM)=0.000 E(CDIH)=7.144 E(NCS )=0.000 E(NOE )=26.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17502.964 grad(E)=0.513 E(BOND)=568.937 E(ANGL)=233.745 | | E(DIHE)=2242.054 E(IMPR)=81.278 E(VDW )=1539.818 E(ELEC)=-22202.364 | | E(HARM)=0.000 E(CDIH)=7.169 E(NCS )=0.000 E(NOE )=26.399 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17503.065 grad(E)=0.697 E(BOND)=569.030 E(ANGL)=233.570 | | E(DIHE)=2242.053 E(IMPR)=81.447 E(VDW )=1540.459 E(ELEC)=-22203.214 | | E(HARM)=0.000 E(CDIH)=7.182 E(NCS )=0.000 E(NOE )=26.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-17503.353 grad(E)=1.256 E(BOND)=569.286 E(ANGL)=233.319 | | E(DIHE)=2241.993 E(IMPR)=82.006 E(VDW )=1542.422 E(ELEC)=-22206.017 | | E(HARM)=0.000 E(CDIH)=7.184 E(NCS )=0.000 E(NOE )=26.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-17503.625 grad(E)=0.682 E(BOND)=569.127 E(ANGL)=233.390 | | E(DIHE)=2242.016 E(IMPR)=81.484 E(VDW )=1541.610 E(ELEC)=-22204.869 | | E(HARM)=0.000 E(CDIH)=7.182 E(NCS )=0.000 E(NOE )=26.435 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17504.397 grad(E)=0.456 E(BOND)=569.077 E(ANGL)=233.420 | | E(DIHE)=2242.010 E(IMPR)=81.337 E(VDW )=1542.680 E(ELEC)=-22206.550 | | E(HARM)=0.000 E(CDIH)=7.155 E(NCS )=0.000 E(NOE )=26.475 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17504.606 grad(E)=0.604 E(BOND)=569.182 E(ANGL)=233.544 | | E(DIHE)=2242.009 E(IMPR)=81.389 E(VDW )=1543.608 E(ELEC)=-22207.985 | | E(HARM)=0.000 E(CDIH)=7.137 E(NCS )=0.000 E(NOE )=26.510 | | E(COUP)=0.000 E(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 =-17505.328 grad(E)=0.736 E(BOND)=569.043 E(ANGL)=233.434 | | E(DIHE)=2242.170 E(IMPR)=81.295 E(VDW )=1545.275 E(ELEC)=-22210.270 | | E(HARM)=0.000 E(CDIH)=7.138 E(NCS )=0.000 E(NOE )=26.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17505.331 grad(E)=0.689 E(BOND)=569.043 E(ANGL)=233.435 | | E(DIHE)=2242.159 E(IMPR)=81.270 E(VDW )=1545.170 E(ELEC)=-22210.128 | | E(HARM)=0.000 E(CDIH)=7.138 E(NCS )=0.000 E(NOE )=26.583 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17506.144 grad(E)=0.500 E(BOND)=568.865 E(ANGL)=233.126 | | E(DIHE)=2242.229 E(IMPR)=81.137 E(VDW )=1546.767 E(ELEC)=-22212.070 | | E(HARM)=0.000 E(CDIH)=7.151 E(NCS )=0.000 E(NOE )=26.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17506.156 grad(E)=0.560 E(BOND)=568.867 E(ANGL)=233.102 | | E(DIHE)=2242.239 E(IMPR)=81.169 E(VDW )=1546.987 E(ELEC)=-22212.335 | | E(HARM)=0.000 E(CDIH)=7.153 E(NCS )=0.000 E(NOE )=26.662 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17506.824 grad(E)=0.500 E(BOND)=568.499 E(ANGL)=232.774 | | E(DIHE)=2242.324 E(IMPR)=81.065 E(VDW )=1548.182 E(ELEC)=-22213.483 | | E(HARM)=0.000 E(CDIH)=7.113 E(NCS )=0.000 E(NOE )=26.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17506.864 grad(E)=0.632 E(BOND)=568.428 E(ANGL)=232.700 | | E(DIHE)=2242.354 E(IMPR)=81.120 E(VDW )=1548.561 E(ELEC)=-22213.844 | | E(HARM)=0.000 E(CDIH)=7.101 E(NCS )=0.000 E(NOE )=26.716 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17507.369 grad(E)=0.799 E(BOND)=568.269 E(ANGL)=232.463 | | E(DIHE)=2242.472 E(IMPR)=81.081 E(VDW )=1550.151 E(ELEC)=-22215.625 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=26.773 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-17507.415 grad(E)=0.606 E(BOND)=568.275 E(ANGL)=232.497 | | E(DIHE)=2242.445 E(IMPR)=80.984 E(VDW )=1549.793 E(ELEC)=-22215.228 | | E(HARM)=0.000 E(CDIH)=7.058 E(NCS )=0.000 E(NOE )=26.760 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17508.079 grad(E)=0.430 E(BOND)=568.398 E(ANGL)=232.390 | | E(DIHE)=2242.436 E(IMPR)=80.911 E(VDW )=1550.904 E(ELEC)=-22216.972 | | E(HARM)=0.000 E(CDIH)=7.045 E(NCS )=0.000 E(NOE )=26.808 | | 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17508.150 grad(E)=0.560 E(BOND)=568.511 E(ANGL)=232.381 | | E(DIHE)=2242.435 E(IMPR)=80.999 E(VDW )=1551.409 E(ELEC)=-22217.757 | | E(HARM)=0.000 E(CDIH)=7.041 E(NCS )=0.000 E(NOE )=26.830 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-17508.912 grad(E)=0.459 E(BOND)=568.979 E(ANGL)=232.322 | | E(DIHE)=2242.428 E(IMPR)=80.911 E(VDW )=1552.657 E(ELEC)=-22220.170 | | E(HARM)=0.000 E(CDIH)=7.073 E(NCS )=0.000 E(NOE )=26.889 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17508.952 grad(E)=0.567 E(BOND)=569.169 E(ANGL)=232.340 | | E(DIHE)=2242.429 E(IMPR)=80.963 E(VDW )=1553.017 E(ELEC)=-22220.858 | | E(HARM)=0.000 E(CDIH)=7.083 E(NCS )=0.000 E(NOE )=26.906 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17509.398 grad(E)=1.051 E(BOND)=569.660 E(ANGL)=231.982 | | E(DIHE)=2242.530 E(IMPR)=81.200 E(VDW )=1554.521 E(ELEC)=-22223.326 | | E(HARM)=0.000 E(CDIH)=7.077 E(NCS )=0.000 E(NOE )=26.957 | | 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= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-17509.507 grad(E)=0.706 E(BOND)=569.463 E(ANGL)=232.063 | | E(DIHE)=2242.498 E(IMPR)=80.965 E(VDW )=1554.055 E(ELEC)=-22222.569 | | E(HARM)=0.000 E(CDIH)=7.078 E(NCS )=0.000 E(NOE )=26.941 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17510.150 grad(E)=0.477 E(BOND)=569.632 E(ANGL)=231.805 | | E(DIHE)=2242.582 E(IMPR)=80.742 E(VDW )=1555.126 E(ELEC)=-22224.070 | | E(HARM)=0.000 E(CDIH)=7.063 E(NCS )=0.000 E(NOE )=26.970 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17510.166 grad(E)=0.547 E(BOND)=569.688 E(ANGL)=231.774 | | E(DIHE)=2242.599 E(IMPR)=80.758 E(VDW )=1555.328 E(ELEC)=-22224.348 | | E(HARM)=0.000 E(CDIH)=7.061 E(NCS )=0.000 E(NOE )=26.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17510.726 grad(E)=0.430 E(BOND)=569.714 E(ANGL)=231.763 | | E(DIHE)=2242.626 E(IMPR)=80.637 E(VDW )=1556.003 E(ELEC)=-22225.502 | | E(HARM)=0.000 E(CDIH)=7.051 E(NCS )=0.000 E(NOE )=26.981 | | 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= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17510.836 grad(E)=0.615 E(BOND)=569.803 E(ANGL)=231.799 | | E(DIHE)=2242.647 E(IMPR)=80.699 E(VDW )=1556.467 E(ELEC)=-22226.283 | | E(HARM)=0.000 E(CDIH)=7.047 E(NCS )=0.000 E(NOE )=26.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17511.317 grad(E)=0.683 E(BOND)=570.154 E(ANGL)=232.049 | | E(DIHE)=2242.680 E(IMPR)=80.520 E(VDW )=1557.574 E(ELEC)=-22228.303 | | E(HARM)=0.000 E(CDIH)=7.044 E(NCS )=0.000 E(NOE )=26.965 | | 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= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17511.358 grad(E)=0.517 E(BOND)=570.047 E(ANGL)=231.976 | | E(DIHE)=2242.672 E(IMPR)=80.466 E(VDW )=1557.329 E(ELEC)=-22227.861 | | E(HARM)=0.000 E(CDIH)=7.044 E(NCS )=0.000 E(NOE )=26.969 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17511.873 grad(E)=0.405 E(BOND)=570.079 E(ANGL)=232.004 | | E(DIHE)=2242.686 E(IMPR)=80.448 E(VDW )=1557.920 E(ELEC)=-22228.973 | | E(HARM)=0.000 E(CDIH)=7.029 E(NCS )=0.000 E(NOE )=26.935 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17511.977 grad(E)=0.578 E(BOND)=570.177 E(ANGL)=232.069 | | E(DIHE)=2242.697 E(IMPR)=80.556 E(VDW )=1558.336 E(ELEC)=-22229.745 | | E(HARM)=0.000 E(CDIH)=7.022 E(NCS )=0.000 E(NOE )=26.911 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17512.348 grad(E)=0.832 E(BOND)=570.006 E(ANGL)=232.005 | | E(DIHE)=2242.827 E(IMPR)=80.828 E(VDW )=1559.331 E(ELEC)=-22231.190 | | E(HARM)=0.000 E(CDIH)=6.998 E(NCS )=0.000 E(NOE )=26.848 | | 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= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-17512.419 grad(E)=0.570 E(BOND)=570.025 E(ANGL)=232.003 | | E(DIHE)=2242.789 E(IMPR)=80.628 E(VDW )=1559.044 E(ELEC)=-22230.779 | | E(HARM)=0.000 E(CDIH)=7.004 E(NCS )=0.000 E(NOE )=26.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17512.952 grad(E)=0.421 E(BOND)=569.481 E(ANGL)=231.887 | | E(DIHE)=2242.878 E(IMPR)=80.640 E(VDW )=1559.665 E(ELEC)=-22231.330 | | E(HARM)=0.000 E(CDIH)=7.001 E(NCS )=0.000 E(NOE )=26.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17512.999 grad(E)=0.536 E(BOND)=569.306 E(ANGL)=231.871 | | E(DIHE)=2242.915 E(IMPR)=80.729 E(VDW )=1559.915 E(ELEC)=-22231.548 | | E(HARM)=0.000 E(CDIH)=7.001 E(NCS )=0.000 E(NOE )=26.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-17513.446 grad(E)=0.651 E(BOND)=568.821 E(ANGL)=231.959 | | E(DIHE)=2242.838 E(IMPR)=80.881 E(VDW )=1560.598 E(ELEC)=-22232.333 | | E(HARM)=0.000 E(CDIH)=7.035 E(NCS )=0.000 E(NOE )=26.755 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17513.455 grad(E)=0.569 E(BOND)=568.869 E(ANGL)=231.940 | | E(DIHE)=2242.847 E(IMPR)=80.821 E(VDW )=1560.513 E(ELEC)=-22232.237 | | E(HARM)=0.000 E(CDIH)=7.030 E(NCS )=0.000 E(NOE )=26.762 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17513.952 grad(E)=0.472 E(BOND)=568.834 E(ANGL)=232.115 | | E(DIHE)=2242.783 E(IMPR)=80.824 E(VDW )=1561.038 E(ELEC)=-22233.309 | | E(HARM)=0.000 E(CDIH)=7.058 E(NCS )=0.000 E(NOE )=26.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17513.957 grad(E)=0.516 E(BOND)=568.841 E(ANGL)=232.139 | | E(DIHE)=2242.777 E(IMPR)=80.851 E(VDW )=1561.091 E(ELEC)=-22233.416 | | E(HARM)=0.000 E(CDIH)=7.061 E(NCS )=0.000 E(NOE )=26.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17514.456 grad(E)=0.387 E(BOND)=569.020 E(ANGL)=232.276 | | E(DIHE)=2242.814 E(IMPR)=80.666 E(VDW )=1561.587 E(ELEC)=-22234.525 | | E(HARM)=0.000 E(CDIH)=7.059 E(NCS )=0.000 E(NOE )=26.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17514.487 grad(E)=0.478 E(BOND)=569.109 E(ANGL)=232.339 | | E(DIHE)=2242.826 E(IMPR)=80.676 E(VDW )=1561.747 E(ELEC)=-22234.875 | | E(HARM)=0.000 E(CDIH)=7.059 E(NCS )=0.000 E(NOE )=26.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-17514.902 grad(E)=0.586 E(BOND)=569.171 E(ANGL)=232.302 | | E(DIHE)=2242.938 E(IMPR)=80.612 E(VDW )=1562.306 E(ELEC)=-22235.859 | | E(HARM)=0.000 E(CDIH)=7.034 E(NCS )=0.000 E(NOE )=26.594 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17514.904 grad(E)=0.544 E(BOND)=569.158 E(ANGL)=232.300 | | E(DIHE)=2242.929 E(IMPR)=80.598 E(VDW )=1562.266 E(ELEC)=-22235.789 | | E(HARM)=0.000 E(CDIH)=7.036 E(NCS )=0.000 E(NOE )=26.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17515.357 grad(E)=0.432 E(BOND)=569.311 E(ANGL)=232.295 | | E(DIHE)=2243.013 E(IMPR)=80.408 E(VDW )=1562.683 E(ELEC)=-22236.663 | | E(HARM)=0.000 E(CDIH)=7.028 E(NCS )=0.000 E(NOE )=26.569 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17515.360 grad(E)=0.469 E(BOND)=569.334 E(ANGL)=232.300 | | E(DIHE)=2243.020 E(IMPR)=80.412 E(VDW )=1562.721 E(ELEC)=-22236.742 | | E(HARM)=0.000 E(CDIH)=7.028 E(NCS )=0.000 E(NOE )=26.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17515.826 grad(E)=0.339 E(BOND)=569.439 E(ANGL)=232.160 | | E(DIHE)=2242.957 E(IMPR)=80.430 E(VDW )=1563.028 E(ELEC)=-22237.442 | | E(HARM)=0.000 E(CDIH)=7.049 E(NCS )=0.000 E(NOE )=26.552 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0002 ----------------------- | Etotal =-17515.944 grad(E)=0.466 E(BOND)=569.613 E(ANGL)=232.105 | | E(DIHE)=2242.908 E(IMPR)=80.545 E(VDW )=1563.285 E(ELEC)=-22238.009 | | E(HARM)=0.000 E(CDIH)=7.068 E(NCS )=0.000 E(NOE )=26.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0004 ----------------------- | Etotal =-17516.225 grad(E)=0.831 E(BOND)=570.046 E(ANGL)=232.058 | | E(DIHE)=2242.867 E(IMPR)=81.036 E(VDW )=1563.819 E(ELEC)=-22239.634 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=26.521 | | 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= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-17516.328 grad(E)=0.525 E(BOND)=569.861 E(ANGL)=232.050 | | E(DIHE)=2242.880 E(IMPR)=80.737 E(VDW )=1563.634 E(ELEC)=-22239.081 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=26.527 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17516.743 grad(E)=0.460 E(BOND)=570.062 E(ANGL)=232.006 | | E(DIHE)=2242.940 E(IMPR)=80.802 E(VDW )=1564.007 E(ELEC)=-22240.123 | | E(HARM)=0.000 E(CDIH)=7.038 E(NCS )=0.000 E(NOE )=26.527 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17516.745 grad(E)=0.496 E(BOND)=570.086 E(ANGL)=232.007 | | E(DIHE)=2242.945 E(IMPR)=80.826 E(VDW )=1564.038 E(ELEC)=-22240.211 | | E(HARM)=0.000 E(CDIH)=7.036 E(NCS )=0.000 E(NOE )=26.527 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17517.117 grad(E)=0.519 E(BOND)=570.062 E(ANGL)=231.927 | | E(DIHE)=2242.993 E(IMPR)=80.893 E(VDW )=1564.325 E(ELEC)=-22240.881 | | E(HARM)=0.000 E(CDIH)=7.015 E(NCS )=0.000 E(NOE )=26.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17517.118 grad(E)=0.528 E(BOND)=570.063 E(ANGL)=231.927 | | E(DIHE)=2242.994 E(IMPR)=80.899 E(VDW )=1564.330 E(ELEC)=-22240.893 | | E(HARM)=0.000 E(CDIH)=7.015 E(NCS )=0.000 E(NOE )=26.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17517.564 grad(E)=0.394 E(BOND)=569.952 E(ANGL)=231.841 | | E(DIHE)=2242.943 E(IMPR)=80.888 E(VDW )=1564.587 E(ELEC)=-22241.354 | | E(HARM)=0.000 E(CDIH)=7.001 E(NCS )=0.000 E(NOE )=26.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17517.583 grad(E)=0.475 E(BOND)=569.947 E(ANGL)=231.834 | | E(DIHE)=2242.931 E(IMPR)=80.936 E(VDW )=1564.653 E(ELEC)=-22241.467 | | E(HARM)=0.000 E(CDIH)=6.998 E(NCS )=0.000 E(NOE )=26.586 | | 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 =-17518.031 grad(E)=0.381 E(BOND)=569.697 E(ANGL)=231.760 | | E(DIHE)=2242.857 E(IMPR)=80.891 E(VDW )=1564.920 E(ELEC)=-22241.759 | | E(HARM)=0.000 E(CDIH)=6.993 E(NCS )=0.000 E(NOE )=26.608 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17518.058 grad(E)=0.473 E(BOND)=569.648 E(ANGL)=231.755 | | E(DIHE)=2242.835 E(IMPR)=80.937 E(VDW )=1565.006 E(ELEC)=-22241.848 | | E(HARM)=0.000 E(CDIH)=6.993 E(NCS )=0.000 E(NOE )=26.616 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-17518.369 grad(E)=0.719 E(BOND)=569.420 E(ANGL)=231.864 | | E(DIHE)=2242.874 E(IMPR)=80.946 E(VDW )=1565.383 E(ELEC)=-22242.483 | | E(HARM)=0.000 E(CDIH)=6.995 E(NCS )=0.000 E(NOE )=26.632 | | 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= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-17518.412 grad(E)=0.522 E(BOND)=569.455 E(ANGL)=231.821 | | E(DIHE)=2242.863 E(IMPR)=80.864 E(VDW )=1565.284 E(ELEC)=-22242.321 | | E(HARM)=0.000 E(CDIH)=6.994 E(NCS )=0.000 E(NOE )=26.628 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17518.814 grad(E)=0.384 E(BOND)=569.379 E(ANGL)=231.897 | | E(DIHE)=2242.915 E(IMPR)=80.753 E(VDW )=1565.577 E(ELEC)=-22242.973 | | E(HARM)=0.000 E(CDIH)=7.004 E(NCS )=0.000 E(NOE )=26.632 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17518.822 grad(E)=0.437 E(BOND)=569.380 E(ANGL)=231.919 | | E(DIHE)=2242.924 E(IMPR)=80.767 E(VDW )=1565.626 E(ELEC)=-22243.078 | | E(HARM)=0.000 E(CDIH)=7.007 E(NCS )=0.000 E(NOE )=26.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17519.184 grad(E)=0.382 E(BOND)=569.292 E(ANGL)=231.945 | | E(DIHE)=2242.931 E(IMPR)=80.699 E(VDW )=1565.854 E(ELEC)=-22243.561 | | E(HARM)=0.000 E(CDIH)=7.024 E(NCS )=0.000 E(NOE )=26.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17519.218 grad(E)=0.503 E(BOND)=569.286 E(ANGL)=231.975 | | E(DIHE)=2242.934 E(IMPR)=80.734 E(VDW )=1565.951 E(ELEC)=-22243.760 | | E(HARM)=0.000 E(CDIH)=7.031 E(NCS )=0.000 E(NOE )=26.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17519.507 grad(E)=0.573 E(BOND)=569.259 E(ANGL)=232.035 | | E(DIHE)=2242.896 E(IMPR)=80.694 E(VDW )=1566.233 E(ELEC)=-22244.280 | | E(HARM)=0.000 E(CDIH)=7.034 E(NCS )=0.000 E(NOE )=26.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17519.530 grad(E)=0.439 E(BOND)=569.249 E(ANGL)=232.012 | | E(DIHE)=2242.904 E(IMPR)=80.647 E(VDW )=1566.172 E(ELEC)=-22244.170 | | E(HARM)=0.000 E(CDIH)=7.033 E(NCS )=0.000 E(NOE )=26.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17519.840 grad(E)=0.332 E(BOND)=569.133 E(ANGL)=231.940 | | E(DIHE)=2242.829 E(IMPR)=80.606 E(VDW )=1566.383 E(ELEC)=-22244.358 | | E(HARM)=0.000 E(CDIH)=7.008 E(NCS )=0.000 E(NOE )=26.619 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17519.885 grad(E)=0.446 E(BOND)=569.102 E(ANGL)=231.919 | | E(DIHE)=2242.789 E(IMPR)=80.653 E(VDW )=1566.501 E(ELEC)=-22244.460 | | E(HARM)=0.000 E(CDIH)=6.995 E(NCS )=0.000 E(NOE )=26.616 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17520.188 grad(E)=0.492 E(BOND)=569.216 E(ANGL)=231.800 | | E(DIHE)=2242.713 E(IMPR)=80.757 E(VDW )=1566.786 E(ELEC)=-22245.003 | | E(HARM)=0.000 E(CDIH)=6.943 E(NCS )=0.000 E(NOE )=26.601 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17520.194 grad(E)=0.426 E(BOND)=569.192 E(ANGL)=231.809 | | E(DIHE)=2242.722 E(IMPR)=80.715 E(VDW )=1566.749 E(ELEC)=-22244.934 | | E(HARM)=0.000 E(CDIH)=6.949 E(NCS )=0.000 E(NOE )=26.603 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17520.535 grad(E)=0.338 E(BOND)=569.507 E(ANGL)=231.688 | | E(DIHE)=2242.774 E(IMPR)=80.744 E(VDW )=1566.908 E(ELEC)=-22245.654 | | E(HARM)=0.000 E(CDIH)=6.918 E(NCS )=0.000 E(NOE )=26.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17520.554 grad(E)=0.414 E(BOND)=569.620 E(ANGL)=231.666 | | E(DIHE)=2242.790 E(IMPR)=80.796 E(VDW )=1566.956 E(ELEC)=-22245.863 | | E(HARM)=0.000 E(CDIH)=6.910 E(NCS )=0.000 E(NOE )=26.571 | | 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= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-17520.903 grad(E)=0.416 E(BOND)=570.052 E(ANGL)=231.604 | | E(DIHE)=2242.726 E(IMPR)=80.945 E(VDW )=1567.072 E(ELEC)=-22246.729 | | E(HARM)=0.000 E(CDIH)=6.905 E(NCS )=0.000 E(NOE )=26.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17520.904 grad(E)=0.432 E(BOND)=570.075 E(ANGL)=231.604 | | E(DIHE)=2242.723 E(IMPR)=80.958 E(VDW )=1567.077 E(ELEC)=-22246.766 | | E(HARM)=0.000 E(CDIH)=6.905 E(NCS )=0.000 E(NOE )=26.519 | | 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-17521.209 grad(E)=0.506 E(BOND)=570.333 E(ANGL)=231.541 | | E(DIHE)=2242.628 E(IMPR)=81.061 E(VDW )=1567.163 E(ELEC)=-22247.323 | | E(HARM)=0.000 E(CDIH)=6.923 E(NCS )=0.000 E(NOE )=26.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17521.214 grad(E)=0.444 E(BOND)=570.295 E(ANGL)=231.542 | | E(DIHE)=2242.639 E(IMPR)=81.025 E(VDW )=1567.153 E(ELEC)=-22247.260 | | E(HARM)=0.000 E(CDIH)=6.921 E(NCS )=0.000 E(NOE )=26.472 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17521.580 grad(E)=0.320 E(BOND)=570.130 E(ANGL)=231.382 | | E(DIHE)=2242.597 E(IMPR)=80.990 E(VDW )=1567.242 E(ELEC)=-22247.308 | | E(HARM)=0.000 E(CDIH)=6.952 E(NCS )=0.000 E(NOE )=26.435 | | 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-17521.598 grad(E)=0.379 E(BOND)=570.110 E(ANGL)=231.356 | | E(DIHE)=2242.587 E(IMPR)=81.016 E(VDW )=1567.267 E(ELEC)=-22247.319 | | E(HARM)=0.000 E(CDIH)=6.960 E(NCS )=0.000 E(NOE )=26.425 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-17521.929 grad(E)=0.408 E(BOND)=570.004 E(ANGL)=231.340 | | E(DIHE)=2242.582 E(IMPR)=80.973 E(VDW )=1567.311 E(ELEC)=-22247.510 | | E(HARM)=0.000 E(CDIH)=6.975 E(NCS )=0.000 E(NOE )=26.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17521.935 grad(E)=0.467 E(BOND)=570.000 E(ANGL)=231.345 | | E(DIHE)=2242.581 E(IMPR)=80.990 E(VDW )=1567.318 E(ELEC)=-22247.540 | | E(HARM)=0.000 E(CDIH)=6.977 E(NCS )=0.000 E(NOE )=26.393 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17522.155 grad(E)=0.543 E(BOND)=570.065 E(ANGL)=231.536 | | E(DIHE)=2242.545 E(IMPR)=80.943 E(VDW )=1567.333 E(ELEC)=-22247.904 | | E(HARM)=0.000 E(CDIH)=6.978 E(NCS )=0.000 E(NOE )=26.348 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-17522.186 grad(E)=0.387 E(BOND)=570.033 E(ANGL)=231.476 | | E(DIHE)=2242.554 E(IMPR)=80.897 E(VDW )=1567.328 E(ELEC)=-22247.811 | | E(HARM)=0.000 E(CDIH)=6.977 E(NCS )=0.000 E(NOE )=26.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17522.435 grad(E)=0.281 E(BOND)=570.019 E(ANGL)=231.588 | | E(DIHE)=2242.505 E(IMPR)=80.849 E(VDW )=1567.295 E(ELEC)=-22247.982 | | E(HARM)=0.000 E(CDIH)=6.967 E(NCS )=0.000 E(NOE )=26.324 | | 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= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17522.505 grad(E)=0.392 E(BOND)=570.048 E(ANGL)=231.716 | | E(DIHE)=2242.462 E(IMPR)=80.881 E(VDW )=1567.269 E(ELEC)=-22248.132 | | E(HARM)=0.000 E(CDIH)=6.959 E(NCS )=0.000 E(NOE )=26.293 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17522.669 grad(E)=0.641 E(BOND)=569.838 E(ANGL)=231.822 | | E(DIHE)=2242.432 E(IMPR)=80.971 E(VDW )=1567.170 E(ELEC)=-22248.074 | | E(HARM)=0.000 E(CDIH)=6.942 E(NCS )=0.000 E(NOE )=26.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-17522.720 grad(E)=0.415 E(BOND)=569.889 E(ANGL)=231.775 | | E(DIHE)=2242.441 E(IMPR)=80.869 E(VDW )=1567.201 E(ELEC)=-22248.094 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- 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. = 0.021, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.751 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.301 E(NOE)= 4.543 NOEPRI: RMS diff. = 0.021, #(violat.> 0.3)= 1 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.3)= 1 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.434 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.204 E(NOE)= 2.086 ========== spectrum 1 restraint 729 ========== set-i-atoms 76 LEU HN set-j-atoms 76 LEU HG R= 4.683 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.263 E(NOE)= 3.458 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.751 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.301 E(NOE)= 4.543 NOEPRI: RMS diff. = 0.021, #(violat.> 0.2)= 3 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.2)= 3 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (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 19 ========== set-i-atoms 68 GLU HA set-j-atoms 71 VAL HB R= 3.549 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.159 E(NOE)= 1.267 ========== spectrum 1 restraint 26 ========== set-i-atoms 15 SER HA set-j-atoms 17 LYS HN R= 3.703 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.123 E(NOE)= 0.760 ========== spectrum 1 restraint 40 ========== set-i-atoms 30 GLU HA set-j-atoms 31 TYR HN R= 3.324 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.114 E(NOE)= 0.645 ========== spectrum 1 restraint 80 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.177 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.137 E(NOE)= 0.938 ========== spectrum 1 restraint 85 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.729 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.119 E(NOE)= 0.707 ========== spectrum 1 restraint 232 ========== set-i-atoms 85 ILE HB set-j-atoms 93 TYR HB2 R= 5.031 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.121 E(NOE)= 0.732 ========== spectrum 1 restraint 539 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB1 R= 3.481 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.121 E(NOE)= 0.726 ========== spectrum 1 restraint 594 ========== set-i-atoms 75 ASN HA set-j-atoms 76 LEU HN R= 3.404 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.104 E(NOE)= 0.543 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.434 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.204 E(NOE)= 2.086 ========== spectrum 1 restraint 629 ========== set-i-atoms 77 GLU HB1 set-j-atoms 78 ASP HN R= 3.742 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.162 E(NOE)= 1.316 ========== spectrum 1 restraint 729 ========== set-i-atoms 76 LEU HN set-j-atoms 76 LEU HG R= 4.683 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.263 E(NOE)= 3.458 ========== spectrum 1 restraint 792 ========== set-i-atoms 50 TRP HD1 set-j-atoms 69 ASN HA R= 4.349 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.119 E(NOE)= 0.706 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.751 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.301 E(NOE)= 4.543 ========== spectrum 1 restraint 832 ========== set-i-atoms 67 TRP HZ2 set-j-atoms 71 VAL HB R= 4.431 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.111 E(NOE)= 0.612 NOEPRI: RMS diff. = 0.021, #(violat.> 0.1)= 14 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.1)= 14 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 14.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.205599E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 141 overall scale = 200.0000 ======================================== 76 LEU N 76 LEU CA 76 LEU C 77 GLU N Dihedral= 55.475 Energy= 0.013 C= 1.000 Equil= 28.000 Delta= -6.475 Range= 21.000 Exponent= 2 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 1 RMS deviation= 0.899 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.899296 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 56 C | 57 N ) 1.273 1.329 -0.056 0.788 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 1 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187576E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 1.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 46 CB | 46 OG | 46 HG ) 103.959 109.497 -5.538 0.467 50.000 ( 50 CG | 50 CD1 | 50 HD1 ) 119.374 124.504 -5.130 0.401 50.000 ( 60 CE | 60 NZ | 60 HZ1 ) 114.971 109.469 5.501 0.461 50.000 ( 63 N | 63 CA | 63 C ) 105.978 111.140 -5.162 2.029 250.000 ( 76 CA | 76 CB | 76 HB2 ) 104.217 109.283 -5.067 0.391 50.000 ( 76 CB | 76 CA | 76 C ) 115.507 110.109 5.397 2.218 250.000 ( 76 CB | 76 CG | 76 HG ) 100.428 109.249 -8.820 1.185 50.000 ( 76 HG | 76 CG | 76 CD1 ) 114.021 108.128 5.893 0.529 50.000 ( 75 C | 76 N | 76 HN ) 114.178 119.249 -5.071 0.392 50.000 ( 87 N | 87 CA | 87 C ) 105.124 111.140 -6.015 2.756 250.000 ( 88 HH11| 88 NH1 | 88 HH12) 113.766 120.002 -6.236 0.592 50.000 ( 93 N | 93 CA | 93 C ) 106.115 111.140 -5.025 1.923 250.000 ( 97 N | 97 CA | 97 C ) 105.278 111.140 -5.861 2.616 250.000 ( 100 N | 100 CA | 100 C ) 105.299 111.140 -5.841 2.598 250.000 ( 99 C | 100 N | 100 CA ) 126.868 121.654 5.213 2.070 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 15 RMS deviation= 1.083 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.08299 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 15.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 1 CA | 1 C | 2 N | 2 CA ) 173.106 180.000 6.894 1.448 100.000 0 ( 2 CA | 2 C | 3 N | 3 CA ) -172.970 180.000 -7.030 1.506 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 174.979 180.000 5.021 0.768 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 171.042 180.000 8.958 2.444 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -172.519 180.000 -7.481 1.705 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -174.939 180.000 -5.061 0.780 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -174.491 180.000 -5.509 0.924 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 174.680 180.000 5.320 0.862 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) -172.124 180.000 -7.876 1.890 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 173.532 180.000 6.468 1.274 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 173.132 180.000 6.868 1.437 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -174.771 180.000 -5.229 0.833 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) 171.303 180.000 8.697 2.304 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) -173.017 180.000 -6.983 1.486 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -170.916 180.000 -9.084 2.514 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 172.731 180.000 7.269 1.610 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -172.109 180.000 -7.891 1.897 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -174.843 180.000 -5.157 0.810 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) 173.839 180.000 6.161 1.156 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -174.591 180.000 -5.409 0.891 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) -174.053 180.000 -5.947 1.077 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 173.024 180.000 6.976 1.482 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) -174.240 180.000 -5.760 1.011 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 173.151 180.000 6.849 1.429 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -174.417 180.000 -5.583 0.949 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 171.088 180.000 8.912 2.420 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 172.410 180.000 7.590 1.755 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) -174.161 180.000 -5.839 1.038 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 173.088 180.000 6.912 1.455 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) -174.267 180.000 -5.733 1.001 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) 174.997 180.000 5.003 0.762 100.000 0 ( 90 CA | 90 C | 91 N | 91 CA ) -174.142 180.000 -5.858 1.045 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 172.701 180.000 7.299 1.623 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 33 RMS deviation= 1.533 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.53335 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 33.0000 (real) X-PLOR> X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3198 atoms have been selected out of 4875 SELRPN: 3198 atoms have been selected out of 4875 SELRPN: 3198 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1677 atoms have been selected out of 4875 SELRPN: 1677 atoms have been selected out of 4875 SELRPN: 1677 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1677 atoms have been selected out of 4875 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9594 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17720.802 grad(E)=2.788 E(BOND)=569.889 E(ANGL)=111.247 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1567.201 E(ELEC)=-22248.094 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 655845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.4614 ----------------------- | Etotal =13710.771 grad(E)=137.824 E(BOND)=11820.259 E(ANGL)=19127.528 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=2351.122 E(ELEC)=-21867.093 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0007 ----------------------- | Etotal =-17720.881 grad(E)=2.791 E(BOND)=569.761 E(ANGL)=111.121 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1567.031 E(ELEC)=-22247.749 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-17721.010 grad(E)=2.788 E(BOND)=569.893 E(ANGL)=111.149 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1566.826 E(ELEC)=-22247.833 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0006 ----------------------- | Etotal =-17721.094 grad(E)=2.793 E(BOND)=570.199 E(ANGL)=111.237 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1566.488 E(ELEC)=-22247.973 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-17721.438 grad(E)=2.789 E(BOND)=570.196 E(ANGL)=111.285 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1566.029 E(ELEC)=-22247.903 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0011 ----------------------- | Etotal =-17721.647 grad(E)=2.794 E(BOND)=570.417 E(ANGL)=111.399 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1565.363 E(ELEC)=-22247.780 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0015 ----------------------- | Etotal =-17721.695 grad(E)=2.838 E(BOND)=568.600 E(ANGL)=110.593 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1564.203 E(ELEC)=-22244.046 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0007 ----------------------- | Etotal =-17721.936 grad(E)=2.798 E(BOND)=569.363 E(ANGL)=110.845 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1564.732 E(ELEC)=-22245.830 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-17722.105 grad(E)=2.790 E(BOND)=570.073 E(ANGL)=111.438 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1564.164 E(ELEC)=-22246.735 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-17722.140 grad(E)=2.786 E(BOND)=569.823 E(ANGL)=111.228 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1564.324 E(ELEC)=-22246.470 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-17722.195 grad(E)=2.786 E(BOND)=569.815 E(ANGL)=111.253 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1564.286 E(ELEC)=-22246.503 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0036 ----------------------- | Etotal =-17722.572 grad(E)=2.790 E(BOND)=569.794 E(ANGL)=111.508 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1563.960 E(ELEC)=-22246.789 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0047 ----------------------- | Etotal =-17722.753 grad(E)=2.805 E(BOND)=569.927 E(ANGL)=111.915 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1563.591 E(ELEC)=-22247.140 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0008 ----------------------- | Etotal =-17722.582 grad(E)=2.846 E(BOND)=568.176 E(ANGL)=110.708 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1563.306 E(ELEC)=-22243.726 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0003 ----------------------- | Etotal =-17723.022 grad(E)=2.791 E(BOND)=569.075 E(ANGL)=111.168 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1563.435 E(ELEC)=-22245.654 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-17723.131 grad(E)=2.787 E(BOND)=569.215 E(ANGL)=111.181 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1563.401 E(ELEC)=-22245.882 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17723.152 grad(E)=2.787 E(BOND)=569.354 E(ANGL)=111.195 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1563.381 E(ELEC)=-22246.037 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-17723.223 grad(E)=2.787 E(BOND)=569.915 E(ANGL)=111.331 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1563.255 E(ELEC)=-22246.678 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0029 ----------------------- | Etotal =-17723.385 grad(E)=2.798 E(BOND)=572.867 E(ANGL)=112.092 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1562.628 E(ELEC)=-22249.926 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-17723.631 grad(E)=2.792 E(BOND)=572.678 E(ANGL)=110.717 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1561.824 E(ELEC)=-22247.803 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-17723.631 grad(E)=2.793 E(BOND)=572.671 E(ANGL)=110.646 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1561.779 E(ELEC)=-22247.682 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-17723.867 grad(E)=2.789 E(BOND)=571.743 E(ANGL)=110.712 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1561.235 E(ELEC)=-22246.512 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0009 ----------------------- | Etotal =-17724.054 grad(E)=2.791 E(BOND)=570.087 E(ANGL)=110.887 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1560.200 E(ELEC)=-22244.183 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0014 ----------------------- | Etotal =-17723.778 grad(E)=2.824 E(BOND)=569.825 E(ANGL)=112.914 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1558.877 E(ELEC)=-22244.349 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-17724.157 grad(E)=2.788 E(BOND)=569.882 E(ANGL)=111.510 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1559.740 E(ELEC)=-22244.243 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-17724.211 grad(E)=2.788 E(BOND)=568.874 E(ANGL)=111.020 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1559.489 E(ELEC)=-22242.549 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-17724.214 grad(E)=2.789 E(BOND)=568.589 E(ANGL)=110.887 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1559.417 E(ELEC)=-22242.061 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-17724.319 grad(E)=2.789 E(BOND)=568.443 E(ANGL)=110.947 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1559.184 E(ELEC)=-22241.848 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0020 ----------------------- | Etotal =-17724.577 grad(E)=2.795 E(BOND)=567.851 E(ANGL)=111.322 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1557.979 E(ELEC)=-22240.683 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0009 ----------------------- | Etotal =-17724.901 grad(E)=2.789 E(BOND)=568.911 E(ANGL)=111.714 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1556.364 E(ELEC)=-22240.844 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17724.905 grad(E)=2.788 E(BOND)=568.784 E(ANGL)=111.671 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1556.516 E(ELEC)=-22240.831 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0008 ----------------------- | Etotal =-17724.850 grad(E)=2.803 E(BOND)=568.230 E(ANGL)=110.197 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1556.102 E(ELEC)=-22238.333 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-17724.942 grad(E)=2.787 E(BOND)=568.559 E(ANGL)=111.053 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1556.355 E(ELEC)=-22239.863 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17724.984 grad(E)=2.787 E(BOND)=569.074 E(ANGL)=111.012 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1556.271 E(ELEC)=-22240.296 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0030 ----------------------- | Etotal =-17725.242 grad(E)=2.789 E(BOND)=573.810 E(ANGL)=110.656 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1555.529 E(ELEC)=-22244.190 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0019 ----------------------- | Etotal =-17725.289 grad(E)=2.792 E(BOND)=576.982 E(ANGL)=110.438 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1555.055 E(ELEC)=-22246.719 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0013 ----------------------- | Etotal =-17725.550 grad(E)=2.808 E(BOND)=575.411 E(ANGL)=111.429 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1553.424 E(ELEC)=-22244.769 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-17725.567 grad(E)=2.800 E(BOND)=575.693 E(ANGL)=111.201 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1553.743 E(ELEC)=-22245.158 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-17725.806 grad(E)=2.791 E(BOND)=570.037 E(ANGL)=110.959 | | E(DIHE)=2242.441 E(IMPR)=3.316 E(VDW )=1552.416 E(ELEC)=-22238.172 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- 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 4875 X-PLOR> vector do (refx=x) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4875 SELRPN: 0 atoms have been selected out of 4875 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14625 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12595 exclusions, 4287 interactions(1-4) and 8308 GB exclusions NBONDS: found 655782 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 =-19519.759 grad(E)=2.485 E(BOND)=570.037 E(ANGL)=110.959 | | E(DIHE)=448.488 E(IMPR)=3.316 E(VDW )=1552.416 E(ELEC)=-22238.172 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=26.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-19528.871 grad(E)=2.089 E(BOND)=566.120 E(ANGL)=111.913 | | E(DIHE)=448.559 E(IMPR)=3.448 E(VDW )=1550.491 E(ELEC)=-22241.136 | | E(HARM)=0.011 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=26.059 | | E(COUP)=0.000 E(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 =-19547.878 grad(E)=2.460 E(BOND)=561.603 E(ANGL)=121.936 | | E(DIHE)=448.941 E(IMPR)=4.242 E(VDW )=1542.022 E(ELEC)=-22254.842 | | E(HARM)=0.333 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=25.202 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-19573.226 grad(E)=2.085 E(BOND)=552.171 E(ANGL)=137.080 | | E(DIHE)=448.447 E(IMPR)=6.302 E(VDW )=1532.111 E(ELEC)=-22274.401 | | E(HARM)=1.460 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=21.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-19573.407 grad(E)=1.910 E(BOND)=551.364 E(ANGL)=135.495 | | E(DIHE)=448.480 E(IMPR)=6.108 E(VDW )=1532.820 E(ELEC)=-22272.886 | | E(HARM)=1.337 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=21.583 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-19595.551 grad(E)=1.505 E(BOND)=547.612 E(ANGL)=140.390 | | E(DIHE)=448.497 E(IMPR)=8.218 E(VDW )=1522.682 E(ELEC)=-22286.145 | | E(HARM)=2.466 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=19.009 | | 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= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-19601.070 grad(E)=2.224 E(BOND)=551.476 E(ANGL)=147.410 | | E(DIHE)=448.588 E(IMPR)=10.364 E(VDW )=1515.298 E(ELEC)=-22296.826 | | E(HARM)=3.799 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=17.158 | | 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= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-19613.603 grad(E)=2.647 E(BOND)=557.165 E(ANGL)=162.056 | | E(DIHE)=448.610 E(IMPR)=17.005 E(VDW )=1497.620 E(ELEC)=-22322.166 | | E(HARM)=8.380 E(CDIH)=3.159 E(NCS )=0.000 E(NOE )=14.568 | | E(COUP)=0.000 E(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 =-19619.041 grad(E)=1.540 E(BOND)=548.592 E(ANGL)=155.092 | | E(DIHE)=448.561 E(IMPR)=14.391 E(VDW )=1503.417 E(ELEC)=-22313.203 | | E(HARM)=6.483 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=15.398 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-19631.311 grad(E)=1.146 E(BOND)=548.586 E(ANGL)=153.252 | | E(DIHE)=448.491 E(IMPR)=16.493 E(VDW )=1498.817 E(ELEC)=-22320.938 | | E(HARM)=7.942 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=14.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-19634.035 grad(E)=1.619 E(BOND)=552.228 E(ANGL)=153.413 | | E(DIHE)=448.468 E(IMPR)=18.211 E(VDW )=1495.676 E(ELEC)=-22326.717 | | E(HARM)=9.223 E(CDIH)=1.701 E(NCS )=0.000 E(NOE )=13.763 | | 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= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-19640.806 grad(E)=2.117 E(BOND)=557.144 E(ANGL)=154.708 | | E(DIHE)=448.894 E(IMPR)=22.435 E(VDW )=1490.846 E(ELEC)=-22342.967 | | E(HARM)=12.779 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=12.691 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0003 ----------------------- | Etotal =-19643.729 grad(E)=1.259 E(BOND)=551.984 E(ANGL)=153.021 | | E(DIHE)=448.728 E(IMPR)=20.861 E(VDW )=1492.396 E(ELEC)=-22337.205 | | E(HARM)=11.398 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=13.035 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-19652.171 grad(E)=0.976 E(BOND)=549.022 E(ANGL)=153.355 | | E(DIHE)=448.833 E(IMPR)=22.095 E(VDW )=1492.178 E(ELEC)=-22344.822 | | E(HARM)=12.782 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=12.727 | | 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= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-19654.152 grad(E)=1.419 E(BOND)=549.386 E(ANGL)=154.666 | | E(DIHE)=448.928 E(IMPR)=23.110 E(VDW )=1492.166 E(ELEC)=-22350.698 | | E(HARM)=13.980 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=12.523 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19661.323 grad(E)=1.541 E(BOND)=547.574 E(ANGL)=156.264 | | E(DIHE)=449.189 E(IMPR)=25.313 E(VDW )=1492.952 E(ELEC)=-22363.677 | | E(HARM)=17.101 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=11.812 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-19662.071 grad(E)=1.132 E(BOND)=546.284 E(ANGL)=155.409 | | E(DIHE)=449.120 E(IMPR)=24.767 E(VDW )=1492.691 E(ELEC)=-22360.618 | | E(HARM)=16.302 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=11.963 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-19669.081 grad(E)=0.847 E(BOND)=544.792 E(ANGL)=154.822 | | E(DIHE)=449.294 E(IMPR)=25.665 E(VDW )=1492.617 E(ELEC)=-22367.607 | | E(HARM)=17.867 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=11.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-19670.397 grad(E)=1.188 E(BOND)=545.777 E(ANGL)=155.192 | | E(DIHE)=449.421 E(IMPR)=26.306 E(VDW )=1492.681 E(ELEC)=-22372.233 | | E(HARM)=19.010 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=11.453 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-19675.952 grad(E)=1.569 E(BOND)=549.094 E(ANGL)=157.058 | | E(DIHE)=449.798 E(IMPR)=27.672 E(VDW )=1490.514 E(ELEC)=-22385.394 | | E(HARM)=22.189 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=10.799 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-19676.637 grad(E)=1.142 E(BOND)=546.802 E(ANGL)=156.191 | | E(DIHE)=449.698 E(IMPR)=27.310 E(VDW )=1491.000 E(ELEC)=-22382.110 | | E(HARM)=21.338 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=10.948 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-19683.927 grad(E)=0.872 E(BOND)=545.096 E(ANGL)=157.691 | | E(DIHE)=450.138 E(IMPR)=28.126 E(VDW )=1487.908 E(ELEC)=-22388.989 | | E(HARM)=23.799 E(CDIH)=1.990 E(NCS )=0.000 E(NOE )=10.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-19684.479 grad(E)=1.107 E(BOND)=545.630 E(ANGL)=158.776 | | E(DIHE)=450.306 E(IMPR)=28.451 E(VDW )=1486.864 E(ELEC)=-22391.485 | | E(HARM)=24.776 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=10.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-19690.657 grad(E)=1.253 E(BOND)=544.802 E(ANGL)=163.308 | | E(DIHE)=450.917 E(IMPR)=29.772 E(VDW )=1482.220 E(ELEC)=-22400.980 | | E(HARM)=28.489 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=9.466 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-19690.809 grad(E)=1.077 E(BOND)=544.281 E(ANGL)=162.476 | | E(DIHE)=450.832 E(IMPR)=29.583 E(VDW )=1482.814 E(ELEC)=-22399.702 | | E(HARM)=27.955 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=9.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-19695.982 grad(E)=1.102 E(BOND)=543.803 E(ANGL)=165.085 | | E(DIHE)=451.199 E(IMPR)=30.883 E(VDW )=1478.783 E(ELEC)=-22407.795 | | E(HARM)=31.345 E(CDIH)=1.493 E(NCS )=0.000 E(NOE )=9.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-19696.087 grad(E)=0.958 E(BOND)=543.412 E(ANGL)=164.593 | | E(DIHE)=451.151 E(IMPR)=30.713 E(VDW )=1479.259 E(ELEC)=-22406.792 | | E(HARM)=30.901 E(CDIH)=1.420 E(NCS )=0.000 E(NOE )=9.255 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-19700.589 grad(E)=0.822 E(BOND)=542.425 E(ANGL)=166.702 | | E(DIHE)=451.451 E(IMPR)=31.564 E(VDW )=1476.931 E(ELEC)=-22413.410 | | E(HARM)=33.357 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=8.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-19700.623 grad(E)=0.894 E(BOND)=542.591 E(ANGL)=166.993 | | E(DIHE)=451.481 E(IMPR)=31.650 E(VDW )=1476.719 E(ELEC)=-22414.044 | | E(HARM)=33.604 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=8.973 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-19704.484 grad(E)=0.881 E(BOND)=542.440 E(ANGL)=169.469 | | E(DIHE)=451.779 E(IMPR)=32.515 E(VDW )=1474.558 E(ELEC)=-22421.752 | | E(HARM)=36.102 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=8.677 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-19704.484 grad(E)=0.878 E(BOND)=542.431 E(ANGL)=169.455 | | E(DIHE)=451.778 E(IMPR)=32.511 E(VDW )=1474.566 E(ELEC)=-22421.720 | | E(HARM)=36.092 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=8.678 | | E(COUP)=0.000 E(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= 0.0007 ----------------------- | Etotal =-19708.122 grad(E)=0.853 E(BOND)=541.832 E(ANGL)=171.520 | | E(DIHE)=452.102 E(IMPR)=33.419 E(VDW )=1473.015 E(ELEC)=-22428.845 | | E(HARM)=38.618 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=8.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-19708.123 grad(E)=0.838 E(BOND)=541.802 E(ANGL)=171.467 | | E(DIHE)=452.096 E(IMPR)=33.402 E(VDW )=1473.041 E(ELEC)=-22428.716 | | E(HARM)=38.570 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=8.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-19711.817 grad(E)=0.757 E(BOND)=542.171 E(ANGL)=172.894 | | E(DIHE)=452.474 E(IMPR)=34.317 E(VDW )=1471.632 E(ELEC)=-22435.813 | | E(HARM)=40.864 E(CDIH)=1.518 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-19711.886 grad(E)=0.855 E(BOND)=542.535 E(ANGL)=173.235 | | E(DIHE)=452.535 E(IMPR)=34.469 E(VDW )=1471.430 E(ELEC)=-22436.927 | | E(HARM)=41.241 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=8.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0008 ----------------------- | Etotal =-19714.639 grad(E)=0.983 E(BOND)=542.828 E(ANGL)=174.558 | | E(DIHE)=452.886 E(IMPR)=35.677 E(VDW )=1469.798 E(ELEC)=-22444.251 | | E(HARM)=44.153 E(CDIH)=1.886 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0002 ----------------------- | Etotal =-19714.860 grad(E)=0.767 E(BOND)=542.246 E(ANGL)=174.103 | | E(DIHE)=452.808 E(IMPR)=35.408 E(VDW )=1470.121 E(ELEC)=-22442.680 | | E(HARM)=43.505 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=7.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-19717.572 grad(E)=0.648 E(BOND)=541.072 E(ANGL)=175.159 | | E(DIHE)=453.137 E(IMPR)=36.178 E(VDW )=1469.265 E(ELEC)=-22447.084 | | E(HARM)=45.362 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=7.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-19717.703 grad(E)=0.765 E(BOND)=541.081 E(ANGL)=175.600 | | E(DIHE)=453.229 E(IMPR)=36.397 E(VDW )=1469.053 E(ELEC)=-22448.288 | | E(HARM)=45.889 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=7.758 | | 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= 40 ------ stepsize= 0.0008 ----------------------- | Etotal =-19719.757 grad(E)=0.878 E(BOND)=541.401 E(ANGL)=177.618 | | E(DIHE)=453.603 E(IMPR)=37.470 E(VDW )=1467.478 E(ELEC)=-22454.671 | | E(HARM)=48.181 E(CDIH)=1.474 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14625 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19767.938 grad(E)=0.881 E(BOND)=541.401 E(ANGL)=177.618 | | E(DIHE)=453.603 E(IMPR)=37.470 E(VDW )=1467.478 E(ELEC)=-22454.671 | | E(HARM)=0.000 E(CDIH)=1.474 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0009 ----------------------- | Etotal =-19764.818 grad(E)=2.079 E(BOND)=545.552 E(ANGL)=175.260 | | E(DIHE)=453.471 E(IMPR)=37.526 E(VDW )=1467.691 E(ELEC)=-22454.493 | | E(HARM)=0.060 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=7.895 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-19769.840 grad(E)=0.578 E(BOND)=540.557 E(ANGL)=176.295 | | E(DIHE)=453.549 E(IMPR)=37.486 E(VDW )=1467.545 E(ELEC)=-22454.603 | | E(HARM)=0.009 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=7.764 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-19771.102 grad(E)=0.412 E(BOND)=540.952 E(ANGL)=175.179 | | E(DIHE)=453.539 E(IMPR)=37.584 E(VDW )=1467.451 E(ELEC)=-22455.160 | | E(HARM)=0.022 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=7.824 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-19771.618 grad(E)=0.582 E(BOND)=541.963 E(ANGL)=174.112 | | E(DIHE)=453.531 E(IMPR)=37.704 E(VDW )=1467.355 E(ELEC)=-22455.809 | | E(HARM)=0.052 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=7.896 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-19773.508 grad(E)=0.620 E(BOND)=542.661 E(ANGL)=173.104 | | E(DIHE)=453.592 E(IMPR)=38.067 E(VDW )=1467.125 E(ELEC)=-22458.138 | | E(HARM)=0.154 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=8.167 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-19773.516 grad(E)=0.662 E(BOND)=542.786 E(ANGL)=173.062 | | E(DIHE)=453.597 E(IMPR)=38.093 E(VDW )=1467.112 E(ELEC)=-22458.300 | | E(HARM)=0.164 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=8.187 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-19775.975 grad(E)=0.563 E(BOND)=542.086 E(ANGL)=173.546 | | E(DIHE)=453.722 E(IMPR)=38.691 E(VDW )=1466.861 E(ELEC)=-22461.509 | | E(HARM)=0.361 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=8.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-19776.209 grad(E)=0.748 E(BOND)=542.210 E(ANGL)=173.947 | | E(DIHE)=453.778 E(IMPR)=38.955 E(VDW )=1466.786 E(ELEC)=-22462.853 | | E(HARM)=0.477 E(CDIH)=1.961 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-19778.924 grad(E)=0.721 E(BOND)=541.436 E(ANGL)=176.206 | | E(DIHE)=453.994 E(IMPR)=40.154 E(VDW )=1466.480 E(ELEC)=-22468.959 | | E(HARM)=1.010 E(CDIH)=1.816 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-19778.924 grad(E)=0.727 E(BOND)=541.443 E(ANGL)=176.228 | | E(DIHE)=453.996 E(IMPR)=40.164 E(VDW )=1466.478 E(ELEC)=-22469.009 | | E(HARM)=1.015 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=8.944 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-19781.775 grad(E)=0.657 E(BOND)=541.103 E(ANGL)=178.629 | | E(DIHE)=454.281 E(IMPR)=41.494 E(VDW )=1465.459 E(ELEC)=-22474.907 | | E(HARM)=1.751 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=9.105 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-19781.811 grad(E)=0.735 E(BOND)=541.240 E(ANGL)=179.005 | | E(DIHE)=454.318 E(IMPR)=41.668 E(VDW )=1465.343 E(ELEC)=-22475.657 | | E(HARM)=1.863 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=9.129 | | E(COUP)=0.000 E(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 =-19784.431 grad(E)=0.773 E(BOND)=541.563 E(ANGL)=181.079 | | E(DIHE)=454.535 E(IMPR)=43.271 E(VDW )=1464.000 E(ELEC)=-22482.596 | | E(HARM)=3.008 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=9.239 | | 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= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-19784.454 grad(E)=0.705 E(BOND)=541.383 E(ANGL)=180.849 | | E(DIHE)=454.516 E(IMPR)=43.131 E(VDW )=1464.107 E(ELEC)=-22482.005 | | E(HARM)=2.897 E(CDIH)=1.440 E(NCS )=0.000 E(NOE )=9.228 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19786.984 grad(E)=0.691 E(BOND)=541.742 E(ANGL)=182.765 | | E(DIHE)=454.837 E(IMPR)=44.457 E(VDW )=1462.543 E(ELEC)=-22487.802 | | E(HARM)=4.048 E(CDIH)=1.249 E(NCS )=0.000 E(NOE )=9.177 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-19786.988 grad(E)=0.719 E(BOND)=541.821 E(ANGL)=182.866 | | E(DIHE)=454.851 E(IMPR)=44.515 E(VDW )=1462.480 E(ELEC)=-22488.047 | | E(HARM)=4.102 E(CDIH)=1.250 E(NCS )=0.000 E(NOE )=9.176 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-19789.912 grad(E)=0.647 E(BOND)=541.822 E(ANGL)=184.227 | | E(DIHE)=455.103 E(IMPR)=45.908 E(VDW )=1460.921 E(ELEC)=-22494.177 | | E(HARM)=5.514 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=9.085 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-19789.982 grad(E)=0.753 E(BOND)=542.101 E(ANGL)=184.576 | | E(DIHE)=455.151 E(IMPR)=46.168 E(VDW )=1460.653 E(ELEC)=-22495.290 | | E(HARM)=5.799 E(CDIH)=1.787 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-19793.335 grad(E)=0.749 E(BOND)=541.888 E(ANGL)=186.411 | | E(DIHE)=455.440 E(IMPR)=47.717 E(VDW )=1459.418 E(ELEC)=-22502.497 | | E(HARM)=7.751 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=8.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-19793.384 grad(E)=0.844 E(BOND)=542.077 E(ANGL)=186.748 | | E(DIHE)=455.481 E(IMPR)=47.935 E(VDW )=1459.264 E(ELEC)=-22503.478 | | E(HARM)=8.044 E(CDIH)=1.597 E(NCS )=0.000 E(NOE )=8.948 | | 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= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-19796.434 grad(E)=0.691 E(BOND)=541.216 E(ANGL)=189.009 | | E(DIHE)=455.944 E(IMPR)=49.450 E(VDW )=1458.100 E(ELEC)=-22511.371 | | E(HARM)=10.647 E(CDIH)=1.657 E(NCS )=0.000 E(NOE )=8.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-19796.467 grad(E)=0.622 E(BOND)=541.105 E(ANGL)=188.724 | | E(DIHE)=455.900 E(IMPR)=49.302 E(VDW )=1458.199 E(ELEC)=-22510.628 | | E(HARM)=10.382 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=8.911 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-19798.409 grad(E)=0.546 E(BOND)=541.073 E(ANGL)=189.299 | | E(DIHE)=456.139 E(IMPR)=49.658 E(VDW )=1457.798 E(ELEC)=-22514.351 | | E(HARM)=11.673 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=8.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-19798.463 grad(E)=0.639 E(BOND)=541.273 E(ANGL)=189.472 | | E(DIHE)=456.187 E(IMPR)=49.732 E(VDW )=1457.727 E(ELEC)=-22515.081 | | E(HARM)=11.939 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=8.823 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-19800.521 grad(E)=0.631 E(BOND)=541.436 E(ANGL)=189.875 | | E(DIHE)=456.433 E(IMPR)=49.947 E(VDW )=1457.335 E(ELEC)=-22519.378 | | E(HARM)=13.479 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=8.855 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-19800.523 grad(E)=0.650 E(BOND)=541.478 E(ANGL)=189.902 | | E(DIHE)=456.441 E(IMPR)=49.954 E(VDW )=1457.324 E(ELEC)=-22519.512 | | E(HARM)=13.529 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=8.857 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-19802.782 grad(E)=0.536 E(BOND)=542.058 E(ANGL)=190.159 | | E(DIHE)=456.779 E(IMPR)=50.106 E(VDW )=1456.482 E(ELEC)=-22523.591 | | E(HARM)=15.144 E(CDIH)=1.214 E(NCS )=0.000 E(NOE )=8.867 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-19802.805 grad(E)=0.590 E(BOND)=542.239 E(ANGL)=190.252 | | E(DIHE)=456.818 E(IMPR)=50.128 E(VDW )=1456.396 E(ELEC)=-22524.053 | | E(HARM)=15.337 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=8.871 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-19804.039 grad(E)=0.717 E(BOND)=542.046 E(ANGL)=190.452 | | E(DIHE)=457.030 E(IMPR)=50.098 E(VDW )=1455.831 E(ELEC)=-22526.626 | | E(HARM)=16.793 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=8.908 | | 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= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-19804.209 grad(E)=0.509 E(BOND)=541.789 E(ANGL)=190.301 | | E(DIHE)=456.974 E(IMPR)=50.098 E(VDW )=1455.964 E(ELEC)=-22525.959 | | E(HARM)=16.404 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=8.895 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-19805.623 grad(E)=0.368 E(BOND)=540.924 E(ANGL)=190.396 | | E(DIHE)=457.176 E(IMPR)=50.011 E(VDW )=1455.475 E(ELEC)=-22526.890 | | E(HARM)=17.112 E(CDIH)=1.222 E(NCS )=0.000 E(NOE )=8.950 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-19805.830 grad(E)=0.497 E(BOND)=540.740 E(ANGL)=190.599 | | E(DIHE)=457.291 E(IMPR)=49.977 E(VDW )=1455.223 E(ELEC)=-22527.414 | | E(HARM)=17.528 E(CDIH)=1.240 E(NCS )=0.000 E(NOE )=8.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-19806.501 grad(E)=0.753 E(BOND)=541.260 E(ANGL)=190.643 | | E(DIHE)=457.519 E(IMPR)=49.966 E(VDW )=1455.165 E(ELEC)=-22530.123 | | E(HARM)=18.472 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=9.026 | | 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= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-19806.816 grad(E)=0.447 E(BOND)=540.684 E(ANGL)=190.527 | | E(DIHE)=457.434 E(IMPR)=49.961 E(VDW )=1455.174 E(ELEC)=-22529.140 | | E(HARM)=18.119 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=9.008 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-19807.949 grad(E)=0.337 E(BOND)=540.376 E(ANGL)=190.504 | | E(DIHE)=457.553 E(IMPR)=50.069 E(VDW )=1455.376 E(ELEC)=-22530.720 | | E(HARM)=18.516 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=9.004 | | 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= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-19808.191 grad(E)=0.482 E(BOND)=540.480 E(ANGL)=190.649 | | E(DIHE)=457.641 E(IMPR)=50.160 E(VDW )=1455.542 E(ELEC)=-22531.870 | | E(HARM)=18.822 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=9.008 | | 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= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-19808.946 grad(E)=0.674 E(BOND)=541.557 E(ANGL)=191.146 | | E(DIHE)=457.915 E(IMPR)=50.626 E(VDW )=1455.739 E(ELEC)=-22536.022 | | E(HARM)=19.476 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=9.040 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-19809.141 grad(E)=0.439 E(BOND)=540.962 E(ANGL)=190.894 | | E(DIHE)=457.828 E(IMPR)=50.474 E(VDW )=1455.667 E(ELEC)=-22534.726 | | E(HARM)=19.262 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=9.026 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-19810.207 grad(E)=0.328 E(BOND)=541.500 E(ANGL)=190.623 | | E(DIHE)=458.010 E(IMPR)=50.845 E(VDW )=1455.857 E(ELEC)=-22537.047 | | E(HARM)=19.583 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=8.903 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4875 atoms have been selected out of 4875 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68574 -4.98883 25.50442 velocity [A/ps] : -0.00499 -0.01908 0.00819 ang. mom. [amu A/ps] : 97413.78025 22515.66789 -90115.18643 kin. ener. [Kcal/mol] : 0.13281 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68574 -4.98883 25.50442 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)=-18392.734 E(kin)=1437.056 temperature=98.894 | | Etotal =-19829.790 grad(E)=0.374 E(BOND)=541.500 E(ANGL)=190.623 | | E(DIHE)=458.010 E(IMPR)=50.845 E(VDW )=1455.857 E(ELEC)=-22537.047 | | E(HARM)=0.000 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=8.903 | | 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 655871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16666.618 E(kin)=1200.869 temperature=82.640 | | Etotal =-17867.487 grad(E)=16.659 E(BOND)=1074.411 E(ANGL)=581.410 | | E(DIHE)=473.644 E(IMPR)=74.057 E(VDW )=1477.629 E(ELEC)=-21911.970 | | E(HARM)=345.643 E(CDIH)=5.349 E(NCS )=0.000 E(NOE )=12.339 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17381.729 E(kin)=1171.570 temperature=80.624 | | Etotal =-18553.299 grad(E)=12.980 E(BOND)=828.166 E(ANGL)=441.994 | | E(DIHE)=465.671 E(IMPR)=63.515 E(VDW )=1500.470 E(ELEC)=-22161.486 | | E(HARM)=293.593 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=11.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=553.544 E(kin)=152.485 temperature=10.493 | | Etotal =480.550 grad(E)=2.545 E(BOND)=87.496 E(ANGL)=88.693 | | E(DIHE)=4.762 E(IMPR)=5.551 E(VDW )=34.353 E(ELEC)=256.914 | | E(HARM)=120.268 E(CDIH)=1.199 E(NCS )=0.000 E(NOE )=1.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16925.153 E(kin)=1493.192 temperature=102.757 | | Etotal =-18418.345 grad(E)=15.207 E(BOND)=812.100 E(ANGL)=560.800 | | E(DIHE)=483.267 E(IMPR)=79.125 E(VDW )=1526.966 E(ELEC)=-22203.432 | | E(HARM)=307.688 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=11.329 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16743.826 E(kin)=1506.820 temperature=103.695 | | Etotal =-18250.646 grad(E)=14.752 E(BOND)=889.265 E(ANGL)=521.759 | | E(DIHE)=480.007 E(IMPR)=81.737 E(VDW )=1481.462 E(ELEC)=-22062.923 | | E(HARM)=341.460 E(CDIH)=3.715 E(NCS )=0.000 E(NOE )=12.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.420 E(kin)=125.697 temperature=8.650 | | Etotal =177.949 grad(E)=1.867 E(BOND)=88.445 E(ANGL)=66.321 | | E(DIHE)=3.190 E(IMPR)=3.933 E(VDW )=28.534 E(ELEC)=107.426 | | E(HARM)=23.506 E(CDIH)=0.518 E(NCS )=0.000 E(NOE )=2.471 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17062.778 E(kin)=1339.195 temperature=92.159 | | Etotal =-18401.972 grad(E)=13.866 E(BOND)=858.715 E(ANGL)=481.876 | | E(DIHE)=472.839 E(IMPR)=72.626 E(VDW )=1490.966 E(ELEC)=-22112.205 | | E(HARM)=317.526 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=12.171 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=511.924 E(kin)=218.229 temperature=15.018 | | Etotal =392.679 grad(E)=2.401 E(BOND)=93.125 E(ANGL)=87.881 | | E(DIHE)=8.235 E(IMPR)=10.303 E(VDW )=32.977 E(ELEC)=202.981 | | E(HARM)=89.896 E(CDIH)=0.945 E(NCS )=0.000 E(NOE )=2.164 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 656054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16862.110 E(kin)=1465.794 temperature=100.871 | | Etotal =-18327.904 grad(E)=14.185 E(BOND)=876.527 E(ANGL)=506.221 | | E(DIHE)=480.812 E(IMPR)=80.761 E(VDW )=1505.481 E(ELEC)=-22132.694 | | E(HARM)=341.239 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=10.351 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16879.970 E(kin)=1442.393 temperature=99.261 | | Etotal =-18322.363 grad(E)=14.398 E(BOND)=878.864 E(ANGL)=507.559 | | E(DIHE)=481.792 E(IMPR)=76.562 E(VDW )=1511.799 E(ELEC)=-22131.994 | | E(HARM)=338.002 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=11.144 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.251 E(kin)=92.060 temperature=6.335 | | Etotal =91.178 grad(E)=1.432 E(BOND)=66.352 E(ANGL)=40.980 | | E(DIHE)=1.069 E(IMPR)=2.599 E(VDW )=5.219 E(ELEC)=37.234 | | E(HARM)=15.159 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=1.645 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17001.842 E(kin)=1373.594 temperature=94.526 | | Etotal =-18375.436 grad(E)=14.043 E(BOND)=865.432 E(ANGL)=490.437 | | E(DIHE)=475.823 E(IMPR)=73.938 E(VDW )=1497.910 E(ELEC)=-22118.801 | | E(HARM)=324.352 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=11.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=427.233 E(kin)=192.200 temperature=13.227 | | Etotal =327.074 grad(E)=2.143 E(BOND)=85.670 E(ANGL)=76.518 | | E(DIHE)=7.962 E(IMPR)=8.744 E(VDW )=28.819 E(ELEC)=167.382 | | E(HARM)=74.547 E(CDIH)=0.909 E(NCS )=0.000 E(NOE )=2.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16908.781 E(kin)=1451.263 temperature=99.871 | | Etotal =-18360.045 grad(E)=14.204 E(BOND)=865.238 E(ANGL)=483.924 | | E(DIHE)=472.487 E(IMPR)=71.918 E(VDW )=1492.839 E(ELEC)=-22092.213 | | E(HARM)=331.249 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=11.752 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16878.075 E(kin)=1462.115 temperature=100.618 | | Etotal =-18340.190 grad(E)=14.407 E(BOND)=863.436 E(ANGL)=498.552 | | E(DIHE)=476.244 E(IMPR)=77.123 E(VDW )=1521.486 E(ELEC)=-22132.926 | | E(HARM)=340.983 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=11.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.259 E(kin)=59.052 temperature=4.064 | | Etotal =57.358 grad(E)=0.728 E(BOND)=61.817 E(ANGL)=23.974 | | E(DIHE)=2.556 E(IMPR)=1.791 E(VDW )=15.026 E(ELEC)=43.989 | | E(HARM)=5.157 E(CDIH)=0.591 E(NCS )=0.000 E(NOE )=0.512 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16970.900 E(kin)=1395.724 temperature=96.049 | | Etotal =-18366.624 grad(E)=14.134 E(BOND)=864.933 E(ANGL)=492.466 | | E(DIHE)=475.929 E(IMPR)=74.734 E(VDW )=1503.804 E(ELEC)=-22122.332 | | E(HARM)=328.509 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=11.737 | | 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 200 steps ----------------------- | E(kin)+E(total)=373.924 E(kin)=173.340 temperature=11.929 | | Etotal =285.111 grad(E)=1.897 E(BOND)=80.378 E(ANGL)=67.434 | | E(DIHE)=7.015 E(IMPR)=7.749 E(VDW )=27.992 E(ELEC)=146.744 | | E(HARM)=65.011 E(CDIH)=0.845 E(NCS )=0.000 E(NOE )=1.812 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68426 -4.98777 25.50424 velocity [A/ps] : -0.03789 -0.00054 -0.00054 ang. mom. [amu A/ps] : 86510.30713-102387.45299 55641.35172 kin. ener. [Kcal/mol] : 0.41827 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: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68426 -4.98777 25.50424 velocity [A/ps] : 0.01263 -0.01269 0.00111 ang. mom. [amu A/ps] : 69242.37677 217718.51286 -25799.91564 kin. ener. [Kcal/mol] : 0.09368 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68426 -4.98777 25.50424 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)=-15752.228 E(kin)=2939.065 temperature=202.257 | | Etotal =-18691.293 grad(E)=13.856 E(BOND)=865.238 E(ANGL)=483.924 | | E(DIHE)=472.487 E(IMPR)=71.918 E(VDW )=1492.839 E(ELEC)=-22092.213 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=11.752 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 655764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13676.612 E(kin)=2720.737 temperature=187.232 | | Etotal =-16397.349 grad(E)=22.592 E(BOND)=1442.759 E(ANGL)=884.375 | | E(DIHE)=487.766 E(IMPR)=97.004 E(VDW )=1462.038 E(ELEC)=-21465.604 | | E(HARM)=672.849 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=16.072 | | 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)=-14499.576 E(kin)=2564.773 temperature=176.499 | | Etotal =-17064.349 grad(E)=20.325 E(BOND)=1237.857 E(ANGL)=765.401 | | E(DIHE)=479.696 E(IMPR)=84.498 E(VDW )=1528.009 E(ELEC)=-21762.530 | | E(HARM)=583.325 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=14.323 | | 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)=690.520 E(kin)=196.329 temperature=13.511 | | Etotal =584.125 grad(E)=1.842 E(BOND)=118.016 E(ANGL)=101.003 | | E(DIHE)=3.389 E(IMPR)=5.678 E(VDW )=57.412 E(ELEC)=234.910 | | E(HARM)=232.673 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=1.295 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 656045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13879.706 E(kin)=2944.486 temperature=202.630 | | Etotal =-16824.191 grad(E)=22.234 E(BOND)=1284.262 E(ANGL)=880.436 | | E(DIHE)=490.411 E(IMPR)=95.047 E(VDW )=1570.432 E(ELEC)=-21788.188 | | E(HARM)=624.913 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=14.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13716.549 E(kin)=2947.382 temperature=202.829 | | Etotal =-16663.932 grad(E)=21.870 E(BOND)=1338.902 E(ANGL)=854.077 | | E(DIHE)=488.329 E(IMPR)=98.463 E(VDW )=1519.446 E(ELEC)=-21636.720 | | E(HARM)=652.673 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=15.120 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.262 E(kin)=110.519 temperature=7.606 | | Etotal =154.757 grad(E)=1.166 E(BOND)=81.077 E(ANGL)=60.022 | | E(DIHE)=1.643 E(IMPR)=2.543 E(VDW )=33.853 E(ELEC)=132.404 | | E(HARM)=15.305 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=1.427 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14108.063 E(kin)=2756.078 temperature=189.664 | | Etotal =-16864.140 grad(E)=21.098 E(BOND)=1288.380 E(ANGL)=809.739 | | E(DIHE)=484.012 E(IMPR)=91.481 E(VDW )=1523.728 E(ELEC)=-21699.625 | | E(HARM)=617.999 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=14.721 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=629.392 E(kin)=248.952 temperature=17.132 | | Etotal =471.868 grad(E)=1.725 E(BOND)=113.151 E(ANGL)=94.170 | | E(DIHE)=5.072 E(IMPR)=8.253 E(VDW )=47.323 E(ELEC)=200.783 | | E(HARM)=168.487 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=1.419 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 655256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13777.508 E(kin)=2861.665 temperature=196.931 | | Etotal =-16639.174 grad(E)=22.092 E(BOND)=1334.139 E(ANGL)=834.956 | | E(DIHE)=485.047 E(IMPR)=88.885 E(VDW )=1505.123 E(ELEC)=-21560.483 | | E(HARM)=647.743 E(CDIH)=6.778 E(NCS )=0.000 E(NOE )=18.639 | | 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)=-13858.550 E(kin)=2886.531 temperature=198.642 | | Etotal =-16745.081 grad(E)=21.596 E(BOND)=1326.594 E(ANGL)=833.533 | | E(DIHE)=486.652 E(IMPR)=91.047 E(VDW )=1522.028 E(ELEC)=-21674.791 | | E(HARM)=648.951 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=15.387 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.138 E(kin)=78.397 temperature=5.395 | | Etotal =93.718 grad(E)=0.911 E(BOND)=74.126 E(ANGL)=47.804 | | E(DIHE)=1.743 E(IMPR)=1.675 E(VDW )=20.215 E(ELEC)=52.764 | | E(HARM)=18.435 E(CDIH)=1.476 E(NCS )=0.000 E(NOE )=1.820 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14024.892 E(kin)=2799.562 temperature=192.657 | | Etotal =-16824.454 grad(E)=21.264 E(BOND)=1301.118 E(ANGL)=817.670 | | E(DIHE)=484.892 E(IMPR)=91.336 E(VDW )=1523.161 E(ELEC)=-21691.347 | | E(HARM)=628.316 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=14.943 | | 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 150 steps ----------------------- | E(kin)+E(total)=527.829 E(kin)=217.137 temperature=14.943 | | Etotal =393.087 grad(E)=1.521 E(BOND)=103.400 E(ANGL)=82.459 | | E(DIHE)=4.439 E(IMPR)=6.811 E(VDW )=40.371 E(ELEC)=167.155 | | E(HARM)=138.749 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=1.596 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 655775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13911.486 E(kin)=3073.882 temperature=211.535 | | Etotal =-16985.368 grad(E)=20.153 E(BOND)=1176.631 E(ANGL)=752.186 | | E(DIHE)=476.059 E(IMPR)=89.742 E(VDW )=1530.380 E(ELEC)=-21659.690 | | E(HARM)=626.201 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=18.980 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13829.781 E(kin)=2933.509 temperature=201.875 | | Etotal =-16763.290 grad(E)=21.613 E(BOND)=1320.825 E(ANGL)=833.649 | | E(DIHE)=482.757 E(IMPR)=94.552 E(VDW )=1540.450 E(ELEC)=-21705.559 | | E(HARM)=647.291 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=17.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.082 E(kin)=64.303 temperature=4.425 | | Etotal =77.160 grad(E)=0.771 E(BOND)=67.918 E(ANGL)=36.816 | | E(DIHE)=2.477 E(IMPR)=3.093 E(VDW )=23.157 E(ELEC)=90.702 | | E(HARM)=5.683 E(CDIH)=1.016 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 200 steps ----------------------------- | E(kin)+E(total)=-13976.114 E(kin)=2833.049 temperature=194.961 | | Etotal =-16809.163 grad(E)=21.351 E(BOND)=1306.045 E(ANGL)=821.665 | | E(DIHE)=484.358 E(IMPR)=92.140 E(VDW )=1527.483 E(ELEC)=-21694.900 | | E(HARM)=633.060 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=15.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=465.186 E(kin)=199.397 temperature=13.722 | | Etotal =343.624 grad(E)=1.381 E(BOND)=96.149 E(ANGL)=74.070 | | E(DIHE)=4.144 E(IMPR)=6.255 E(VDW )=37.583 E(ELEC)=151.823 | | E(HARM)=120.474 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=1.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68731 -4.98656 25.50378 velocity [A/ps] : -0.04942 0.01529 -0.02918 ang. mom. [amu A/ps] : 41921.30662 134161.44561 -29094.04298 kin. ener. [Kcal/mol] : 1.02748 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: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68731 -4.98656 25.50378 velocity [A/ps] : 0.01828 -0.01884 -0.00566 ang. mom. [amu A/ps] :-140263.99677-276723.51378 -72411.62129 kin. ener. [Kcal/mol] : 0.21004 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68731 -4.98656 25.50378 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)=-13300.997 E(kin)=4310.572 temperature=296.640 | | Etotal =-17611.569 grad(E)=19.668 E(BOND)=1176.631 E(ANGL)=752.186 | | E(DIHE)=476.059 E(IMPR)=89.742 E(VDW )=1530.380 E(ELEC)=-21659.690 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=18.980 | | 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 655592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10575.603 E(kin)=4140.245 temperature=284.918 | | Etotal =-14715.848 grad(E)=27.642 E(BOND)=1918.700 E(ANGL)=1174.091 | | E(DIHE)=491.934 E(IMPR)=118.616 E(VDW )=1473.428 E(ELEC)=-20934.517 | | E(HARM)=1013.576 E(CDIH)=7.137 E(NCS )=0.000 E(NOE )=21.187 | | 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)=-11711.027 E(kin)=3910.487 temperature=269.107 | | Etotal =-15621.514 grad(E)=25.401 E(BOND)=1661.726 E(ANGL)=1070.393 | | E(DIHE)=484.078 E(IMPR)=103.246 E(VDW )=1551.180 E(ELEC)=-21367.120 | | E(HARM)=848.551 E(CDIH)=6.662 E(NCS )=0.000 E(NOE )=19.771 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=887.738 E(kin)=209.254 temperature=14.400 | | Etotal =768.467 grad(E)=1.723 E(BOND)=130.144 E(ANGL)=108.458 | | E(DIHE)=4.228 E(IMPR)=9.806 E(VDW )=62.235 E(ELEC)=316.745 | | E(HARM)=341.571 E(CDIH)=2.741 E(NCS )=0.000 E(NOE )=1.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10754.270 E(kin)=4355.302 temperature=299.718 | | Etotal =-15109.571 grad(E)=27.569 E(BOND)=1824.023 E(ANGL)=1217.154 | | E(DIHE)=497.012 E(IMPR)=116.734 E(VDW )=1618.929 E(ELEC)=-21368.351 | | E(HARM)=963.077 E(CDIH)=6.005 E(NCS )=0.000 E(NOE )=15.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10577.406 E(kin)=4396.118 temperature=302.527 | | Etotal =-14973.524 grad(E)=27.210 E(BOND)=1822.908 E(ANGL)=1202.588 | | E(DIHE)=495.238 E(IMPR)=117.366 E(VDW )=1515.512 E(ELEC)=-21104.388 | | E(HARM)=945.933 E(CDIH)=8.336 E(NCS )=0.000 E(NOE )=22.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.944 E(kin)=108.682 temperature=7.479 | | Etotal =162.515 grad(E)=0.833 E(BOND)=107.618 E(ANGL)=57.438 | | E(DIHE)=2.008 E(IMPR)=2.765 E(VDW )=50.108 E(ELEC)=171.825 | | E(HARM)=25.215 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=3.992 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11144.217 E(kin)=4153.303 temperature=285.817 | | Etotal =-15297.519 grad(E)=26.305 E(BOND)=1742.317 E(ANGL)=1136.490 | | E(DIHE)=489.658 E(IMPR)=110.306 E(VDW )=1533.346 E(ELEC)=-21235.754 | | E(HARM)=897.242 E(CDIH)=7.499 E(NCS )=0.000 E(NOE )=21.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=849.011 E(kin)=294.549 temperature=20.270 | | Etotal =643.000 grad(E)=1.628 E(BOND)=144.064 E(ANGL)=109.087 | | E(DIHE)=6.488 E(IMPR)=10.087 E(VDW )=59.246 E(ELEC)=286.675 | | E(HARM)=247.031 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=3.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10663.779 E(kin)=4338.196 temperature=298.541 | | Etotal =-15001.974 grad(E)=27.133 E(BOND)=1740.389 E(ANGL)=1185.495 | | E(DIHE)=500.667 E(IMPR)=112.040 E(VDW )=1580.757 E(ELEC)=-21096.761 | | E(HARM)=947.604 E(CDIH)=8.949 E(NCS )=0.000 E(NOE )=18.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10743.322 E(kin)=4342.521 temperature=298.838 | | Etotal =-15085.843 grad(E)=26.966 E(BOND)=1796.832 E(ANGL)=1180.184 | | E(DIHE)=500.284 E(IMPR)=109.381 E(VDW )=1572.327 E(ELEC)=-21221.178 | | E(HARM)=950.976 E(CDIH)=7.464 E(NCS )=0.000 E(NOE )=17.888 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.823 E(kin)=83.205 temperature=5.726 | | Etotal =98.330 grad(E)=0.746 E(BOND)=108.568 E(ANGL)=52.906 | | E(DIHE)=1.824 E(IMPR)=4.157 E(VDW )=26.251 E(ELEC)=103.409 | | E(HARM)=10.583 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=1.962 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11010.585 E(kin)=4216.375 temperature=290.157 | | Etotal =-15226.960 grad(E)=26.525 E(BOND)=1760.489 E(ANGL)=1151.055 | | E(DIHE)=493.200 E(IMPR)=109.998 E(VDW )=1546.340 E(ELEC)=-21230.895 | | E(HARM)=915.153 E(CDIH)=7.487 E(NCS )=0.000 E(NOE )=20.214 | | 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)=719.022 E(kin)=260.966 temperature=17.959 | | Etotal =537.413 grad(E)=1.431 E(BOND)=135.742 E(ANGL)=96.387 | | E(DIHE)=7.366 E(IMPR)=8.589 E(VDW )=53.920 E(ELEC)=241.661 | | E(HARM)=203.376 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=3.447 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 656009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10781.905 E(kin)=4603.139 temperature=316.773 | | Etotal =-15385.044 grad(E)=25.344 E(BOND)=1652.733 E(ANGL)=1084.066 | | E(DIHE)=495.234 E(IMPR)=97.713 E(VDW )=1532.267 E(ELEC)=-21182.170 | | E(HARM)=909.123 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=21.001 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10694.776 E(kin)=4385.467 temperature=301.794 | | Etotal =-15080.243 grad(E)=26.981 E(BOND)=1789.225 E(ANGL)=1172.676 | | E(DIHE)=499.340 E(IMPR)=108.572 E(VDW )=1549.521 E(ELEC)=-21174.085 | | E(HARM)=946.872 E(CDIH)=7.891 E(NCS )=0.000 E(NOE )=19.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.677 E(kin)=75.612 temperature=5.203 | | Etotal =90.215 grad(E)=0.745 E(BOND)=96.215 E(ANGL)=52.105 | | E(DIHE)=1.591 E(IMPR)=4.396 E(VDW )=12.677 E(ELEC)=90.756 | | E(HARM)=19.362 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=2.660 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10931.633 E(kin)=4258.648 temperature=293.067 | | Etotal =-15190.281 grad(E)=26.639 E(BOND)=1767.673 E(ANGL)=1156.460 | | E(DIHE)=494.735 E(IMPR)=109.642 E(VDW )=1547.135 E(ELEC)=-21216.693 | | E(HARM)=923.083 E(CDIH)=7.588 E(NCS )=0.000 E(NOE )=20.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=637.714 E(kin)=240.557 temperature=16.554 | | Etotal =471.890 grad(E)=1.309 E(BOND)=127.627 E(ANGL)=87.945 | | E(DIHE)=6.957 E(IMPR)=7.781 E(VDW )=47.145 E(ELEC)=215.556 | | E(HARM)=176.928 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=3.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68504 -4.98817 25.50603 velocity [A/ps] : -0.02959 0.05668 -0.01894 ang. mom. [amu A/ps] : 36365.07471 -15240.86450-130678.19137 kin. ener. [Kcal/mol] : 1.29544 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: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68504 -4.98817 25.50603 velocity [A/ps] : 0.05142 -0.04088 -0.00055 ang. mom. [amu A/ps] : 225020.82552 152560.58654-246831.22209 kin. ener. [Kcal/mol] : 1.25711 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68504 -4.98817 25.50603 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)=-10634.506 E(kin)=5659.660 temperature=389.480 | | Etotal =-16294.166 grad(E)=24.807 E(BOND)=1652.733 E(ANGL)=1084.066 | | E(DIHE)=495.234 E(IMPR)=97.713 E(VDW )=1532.267 E(ELEC)=-21182.170 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=21.001 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 655116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7379.150 E(kin)=5595.942 temperature=385.095 | | Etotal =-12975.091 grad(E)=32.136 E(BOND)=2430.171 E(ANGL)=1548.693 | | E(DIHE)=511.663 E(IMPR)=129.224 E(VDW )=1415.601 E(ELEC)=-20438.361 | | E(HARM)=1401.037 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=21.475 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8759.796 E(kin)=5278.024 temperature=363.217 | | Etotal =-14037.820 grad(E)=29.606 E(BOND)=2110.844 E(ANGL)=1370.229 | | E(DIHE)=503.254 E(IMPR)=112.812 E(VDW )=1529.978 E(ELEC)=-20822.035 | | E(HARM)=1126.881 E(CDIH)=8.384 E(NCS )=0.000 E(NOE )=21.834 | | 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 50 steps ----------------------- | E(kin)+E(total)=1071.771 E(kin)=237.788 temperature=16.364 | | Etotal =941.313 grad(E)=1.625 E(BOND)=156.153 E(ANGL)=138.846 | | E(DIHE)=3.936 E(IMPR)=11.215 E(VDW )=77.104 E(ELEC)=308.659 | | E(HARM)=461.389 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=2.958 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 654466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7644.538 E(kin)=5909.124 temperature=406.647 | | Etotal =-13553.661 grad(E)=31.552 E(BOND)=2292.957 E(ANGL)=1534.196 | | E(DIHE)=511.618 E(IMPR)=122.451 E(VDW )=1603.430 E(ELEC)=-20829.607 | | E(HARM)=1185.547 E(CDIH)=10.515 E(NCS )=0.000 E(NOE )=15.232 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7422.749 E(kin)=5864.675 temperature=403.588 | | Etotal =-13287.424 grad(E)=31.432 E(BOND)=2307.651 E(ANGL)=1522.144 | | E(DIHE)=515.027 E(IMPR)=128.717 E(VDW )=1476.014 E(ELEC)=-20522.497 | | E(HARM)=1253.913 E(CDIH)=8.325 E(NCS )=0.000 E(NOE )=23.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.590 E(kin)=97.157 temperature=6.686 | | Etotal =173.574 grad(E)=0.702 E(BOND)=93.838 E(ANGL)=56.471 | | E(DIHE)=3.367 E(IMPR)=6.047 E(VDW )=72.298 E(ELEC)=165.035 | | E(HARM)=51.420 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=6.502 | | E(COUP)=0.000 E(CARB)=0.000 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)=-8091.272 E(kin)=5571.349 temperature=383.402 | | Etotal =-13662.622 grad(E)=30.519 E(BOND)=2209.247 E(ANGL)=1446.186 | | E(DIHE)=509.141 E(IMPR)=120.765 E(VDW )=1502.996 E(ELEC)=-20672.266 | | E(HARM)=1190.397 E(CDIH)=8.355 E(NCS )=0.000 E(NOE )=22.557 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1013.936 E(kin)=345.009 temperature=23.742 | | Etotal =773.869 grad(E)=1.550 E(BOND)=162.104 E(ANGL)=130.396 | | E(DIHE)=6.933 E(IMPR)=12.017 E(VDW )=79.461 E(ELEC)=289.282 | | E(HARM)=334.360 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=5.103 | | 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 655236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7511.237 E(kin)=5770.988 temperature=397.141 | | Etotal =-13282.226 grad(E)=31.490 E(BOND)=2266.895 E(ANGL)=1508.260 | | E(DIHE)=505.936 E(IMPR)=136.094 E(VDW )=1521.678 E(ELEC)=-20518.877 | | E(HARM)=1268.295 E(CDIH)=9.106 E(NCS )=0.000 E(NOE )=20.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7641.339 E(kin)=5786.213 temperature=398.189 | | Etotal =-13427.552 grad(E)=31.158 E(BOND)=2262.533 E(ANGL)=1481.289 | | E(DIHE)=512.821 E(IMPR)=126.035 E(VDW )=1562.756 E(ELEC)=-20647.452 | | E(HARM)=1244.123 E(CDIH)=8.566 E(NCS )=0.000 E(NOE )=21.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.809 E(kin)=83.421 temperature=5.741 | | Etotal =121.927 grad(E)=0.609 E(BOND)=70.988 E(ANGL)=46.693 | | E(DIHE)=4.560 E(IMPR)=6.946 E(VDW )=21.380 E(ELEC)=75.168 | | E(HARM)=37.471 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=2.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7941.294 E(kin)=5642.971 temperature=388.331 | | Etotal =-13584.265 grad(E)=30.732 E(BOND)=2227.009 E(ANGL)=1457.887 | | E(DIHE)=510.367 E(IMPR)=122.521 E(VDW )=1522.916 E(ELEC)=-20663.995 | | E(HARM)=1208.306 E(CDIH)=8.425 E(NCS )=0.000 E(NOE )=22.297 | | 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 150 steps ----------------------- | E(kin)+E(total)=855.734 E(kin)=303.205 temperature=20.866 | | Etotal =645.355 grad(E)=1.347 E(BOND)=140.817 E(ANGL)=111.068 | | E(DIHE)=6.480 E(IMPR)=10.887 E(VDW )=71.801 E(ELEC)=240.436 | | E(HARM)=275.028 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=4.423 | | 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 654993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7719.082 E(kin)=6025.385 temperature=414.648 | | Etotal =-13744.467 grad(E)=29.795 E(BOND)=2111.364 E(ANGL)=1329.694 | | E(DIHE)=503.315 E(IMPR)=115.831 E(VDW )=1568.970 E(ELEC)=-20607.815 | | E(HARM)=1200.151 E(CDIH)=11.872 E(NCS )=0.000 E(NOE )=22.151 | | 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)=-7603.081 E(kin)=5852.075 temperature=402.721 | | Etotal =-13455.156 grad(E)=31.138 E(BOND)=2267.522 E(ANGL)=1476.049 | | E(DIHE)=505.522 E(IMPR)=119.819 E(VDW )=1570.252 E(ELEC)=-20681.827 | | E(HARM)=1259.457 E(CDIH)=9.242 E(NCS )=0.000 E(NOE )=18.807 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.001 E(kin)=75.001 temperature=5.161 | | Etotal =102.957 grad(E)=0.680 E(BOND)=97.994 E(ANGL)=53.777 | | E(DIHE)=4.580 E(IMPR)=4.857 E(VDW )=14.991 E(ELEC)=77.477 | | E(HARM)=26.443 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=2.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7856.741 E(kin)=5695.247 temperature=391.929 | | Etotal =-13551.988 grad(E)=30.834 E(BOND)=2237.137 E(ANGL)=1462.428 | | E(DIHE)=509.156 E(IMPR)=121.846 E(VDW )=1534.750 E(ELEC)=-20668.453 | | E(HARM)=1221.094 E(CDIH)=8.629 E(NCS )=0.000 E(NOE )=21.425 | | 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 200 steps ----------------------- | E(kin)+E(total)=756.097 E(kin)=280.276 temperature=19.288 | | Etotal =564.037 grad(E)=1.228 E(BOND)=132.591 E(ANGL)=100.184 | | E(DIHE)=6.414 E(IMPR)=9.806 E(VDW )=65.900 E(ELEC)=211.938 | | E(HARM)=239.574 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=4.281 | | E(COUP)=0.000 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] : 9.68514 -4.99038 25.50427 velocity [A/ps] : 0.05205 0.00671 0.04218 ang. mom. [amu A/ps] : -92593.39525 -82997.26870 87795.79887 kin. ener. [Kcal/mol] : 1.32042 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: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68514 -4.99038 25.50427 velocity [A/ps] : -0.05617 -0.00144 0.02232 ang. mom. [amu A/ps] : -20440.00001-175749.61771-114084.90260 kin. ener. [Kcal/mol] : 1.06471 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68514 -4.99038 25.50427 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)=-7714.456 E(kin)=7230.162 temperature=497.557 | | Etotal =-14944.618 grad(E)=29.238 E(BOND)=2111.364 E(ANGL)=1329.694 | | E(DIHE)=503.315 E(IMPR)=115.831 E(VDW )=1568.970 E(ELEC)=-20607.815 | | E(HARM)=0.000 E(CDIH)=11.872 E(NCS )=0.000 E(NOE )=22.151 | | 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 654673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4112.682 E(kin)=7110.815 temperature=489.344 | | Etotal =-11223.497 grad(E)=35.695 E(BOND)=2828.045 E(ANGL)=1838.436 | | E(DIHE)=517.760 E(IMPR)=145.489 E(VDW )=1387.230 E(ELEC)=-19746.398 | | E(HARM)=1749.829 E(CDIH)=19.906 E(NCS )=0.000 E(NOE )=36.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5724.741 E(kin)=6672.845 temperature=459.204 | | Etotal =-12397.586 grad(E)=33.675 E(BOND)=2543.255 E(ANGL)=1717.199 | | E(DIHE)=511.429 E(IMPR)=123.473 E(VDW )=1514.888 E(ELEC)=-20222.077 | | E(HARM)=1377.005 E(CDIH)=11.189 E(NCS )=0.000 E(NOE )=26.053 | | 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 50 steps ----------------------- | E(kin)+E(total)=1198.682 E(kin)=256.150 temperature=17.627 | | Etotal =1094.484 grad(E)=1.683 E(BOND)=171.267 E(ANGL)=136.685 | | E(DIHE)=6.256 E(IMPR)=10.948 E(VDW )=125.799 E(ELEC)=366.535 | | E(HARM)=589.690 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=7.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4464.716 E(kin)=7192.280 temperature=494.950 | | Etotal =-11656.995 grad(E)=35.991 E(BOND)=2785.567 E(ANGL)=1929.595 | | E(DIHE)=516.159 E(IMPR)=142.738 E(VDW )=1562.767 E(ELEC)=-20167.932 | | E(HARM)=1533.648 E(CDIH)=10.972 E(NCS )=0.000 E(NOE )=29.491 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4206.371 E(kin)=7327.468 temperature=504.253 | | Etotal =-11533.840 grad(E)=35.557 E(BOND)=2775.333 E(ANGL)=1888.977 | | E(DIHE)=522.983 E(IMPR)=148.954 E(VDW )=1463.045 E(ELEC)=-19937.496 | | E(HARM)=1565.381 E(CDIH)=12.641 E(NCS )=0.000 E(NOE )=26.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.188 E(kin)=118.454 temperature=8.152 | | Etotal =212.638 grad(E)=0.835 E(BOND)=91.875 E(ANGL)=74.669 | | E(DIHE)=3.244 E(IMPR)=5.591 E(VDW )=39.997 E(ELEC)=107.584 | | E(HARM)=78.709 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=4.253 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4965.556 E(kin)=7000.157 temperature=481.728 | | Etotal =-11965.713 grad(E)=34.616 E(BOND)=2659.294 E(ANGL)=1803.088 | | E(DIHE)=517.206 E(IMPR)=136.213 E(VDW )=1488.967 E(ELEC)=-20079.787 | | E(HARM)=1471.193 E(CDIH)=11.915 E(NCS )=0.000 E(NOE )=26.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1143.369 E(kin)=383.347 temperature=26.381 | | Etotal =898.927 grad(E)=1.628 E(BOND)=179.866 E(ANGL)=139.664 | | E(DIHE)=7.629 E(IMPR)=15.424 E(VDW )=96.874 E(ELEC)=305.299 | | E(HARM)=431.087 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=5.872 | | 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 653832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4486.863 E(kin)=7146.469 temperature=491.797 | | Etotal =-11633.332 grad(E)=35.240 E(BOND)=2716.157 E(ANGL)=1880.896 | | E(DIHE)=524.175 E(IMPR)=130.146 E(VDW )=1517.318 E(ELEC)=-20003.171 | | E(HARM)=1568.061 E(CDIH)=8.189 E(NCS )=0.000 E(NOE )=24.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4485.477 E(kin)=7266.463 temperature=500.055 | | Etotal =-11751.940 grad(E)=35.179 E(BOND)=2725.252 E(ANGL)=1848.795 | | E(DIHE)=517.192 E(IMPR)=135.233 E(VDW )=1528.083 E(ELEC)=-20078.869 | | E(HARM)=1534.549 E(CDIH)=13.299 E(NCS )=0.000 E(NOE )=24.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.830 E(kin)=85.362 temperature=5.874 | | Etotal =85.562 grad(E)=0.718 E(BOND)=93.584 E(ANGL)=72.177 | | E(DIHE)=3.928 E(IMPR)=4.506 E(VDW )=35.069 E(ELEC)=72.125 | | E(HARM)=14.378 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=2.571 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4805.530 E(kin)=7088.926 temperature=487.837 | | Etotal =-11894.455 grad(E)=34.804 E(BOND)=2681.280 E(ANGL)=1818.324 | | E(DIHE)=517.201 E(IMPR)=135.887 E(VDW )=1502.005 E(ELEC)=-20079.481 | | E(HARM)=1492.312 E(CDIH)=12.377 E(NCS )=0.000 E(NOE )=25.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=960.640 E(kin)=340.820 temperature=23.454 | | Etotal =742.501 grad(E)=1.418 E(BOND)=159.543 E(ANGL)=123.308 | | E(DIHE)=6.629 E(IMPR)=12.868 E(VDW )=83.704 E(ELEC)=252.730 | | E(HARM)=353.343 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=5.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4522.661 E(kin)=7546.265 temperature=519.310 | | Etotal =-12068.925 grad(E)=33.379 E(BOND)=2552.624 E(ANGL)=1775.698 | | E(DIHE)=508.947 E(IMPR)=150.005 E(VDW )=1549.918 E(ELEC)=-20084.870 | | E(HARM)=1445.572 E(CDIH)=7.679 E(NCS )=0.000 E(NOE )=25.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4434.600 E(kin)=7280.684 temperature=501.033 | | Etotal =-11715.284 grad(E)=35.167 E(BOND)=2735.256 E(ANGL)=1854.314 | | E(DIHE)=514.114 E(IMPR)=144.279 E(VDW )=1528.449 E(ELEC)=-20101.970 | | E(HARM)=1575.527 E(CDIH)=12.866 E(NCS )=0.000 E(NOE )=21.882 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.948 E(kin)=109.934 temperature=7.565 | | Etotal =123.833 grad(E)=0.852 E(BOND)=94.396 E(ANGL)=68.606 | | E(DIHE)=5.413 E(IMPR)=5.728 E(VDW )=17.229 E(ELEC)=73.554 | | E(HARM)=60.274 E(CDIH)=5.500 E(NCS )=0.000 E(NOE )=3.339 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4712.797 E(kin)=7136.865 temperature=491.136 | | Etotal =-11849.662 grad(E)=34.895 E(BOND)=2694.774 E(ANGL)=1827.321 | | E(DIHE)=516.430 E(IMPR)=137.985 E(VDW )=1508.616 E(ELEC)=-20085.103 | | E(HARM)=1513.115 E(CDIH)=12.499 E(NCS )=0.000 E(NOE )=24.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=847.586 E(kin)=311.504 temperature=21.437 | | Etotal =650.641 grad(E)=1.309 E(BOND)=147.866 E(ANGL)=113.239 | | E(DIHE)=6.486 E(IMPR)=12.066 E(VDW )=73.892 E(ELEC)=222.153 | | E(HARM)=309.589 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=4.979 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 velocity [A/ps] : 0.07987 0.04009 0.03443 ang. mom. [amu A/ps] : 64421.84226 -86594.34604 -4548.07314 kin. ener. [Kcal/mol] : 2.67147 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: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4875 SELRPN: 0 atoms have been selected out of 4875 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 velocity [A/ps] : 0.01433 -0.01999 -0.03985 ang. mom. [amu A/ps] : 145052.31422 62467.52591 -78817.77747 kin. ener. [Kcal/mol] : 0.63868 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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 12595 exclusions, 4287 interactions(1-4) and 8308 GB exclusions NBONDS: found 654539 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)=-5162.328 E(kin)=7334.276 temperature=504.721 | | Etotal =-12496.604 grad(E)=32.888 E(BOND)=2552.624 E(ANGL)=1775.698 | | E(DIHE)=1526.840 E(IMPR)=150.005 E(VDW )=1549.918 E(ELEC)=-20084.870 | | E(HARM)=0.000 E(CDIH)=7.679 E(NCS )=0.000 E(NOE )=25.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4072.082 E(kin)=7097.769 temperature=488.446 | | Etotal =-11169.851 grad(E)=34.232 E(BOND)=2713.890 E(ANGL)=2071.934 | | E(DIHE)=1457.942 E(IMPR)=168.239 E(VDW )=1236.975 E(ELEC)=-18866.964 | | E(HARM)=0.000 E(CDIH)=13.163 E(NCS )=0.000 E(NOE )=34.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4659.845 E(kin)=7125.936 temperature=490.384 | | Etotal =-11785.781 grad(E)=33.482 E(BOND)=2615.524 E(ANGL)=1898.349 | | E(DIHE)=1475.983 E(IMPR)=160.923 E(VDW )=1525.873 E(ELEC)=-19504.964 | | E(HARM)=0.000 E(CDIH)=13.337 E(NCS )=0.000 E(NOE )=29.194 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=389.319 E(kin)=91.293 temperature=6.283 | | Etotal =408.737 grad(E)=0.481 E(BOND)=72.333 E(ANGL)=70.974 | | E(DIHE)=18.248 E(IMPR)=4.253 E(VDW )=124.158 E(ELEC)=413.800 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=3.087 | | 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 652091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3505.523 E(kin)=7222.618 temperature=497.037 | | Etotal =-10728.141 grad(E)=34.508 E(BOND)=2707.227 E(ANGL)=2102.909 | | E(DIHE)=1456.251 E(IMPR)=178.721 E(VDW )=583.784 E(ELEC)=-17799.153 | | E(HARM)=0.000 E(CDIH)=16.776 E(NCS )=0.000 E(NOE )=25.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3755.851 E(kin)=7198.609 temperature=495.385 | | Etotal =-10954.460 grad(E)=34.427 E(BOND)=2691.304 E(ANGL)=2067.416 | | E(DIHE)=1444.969 E(IMPR)=174.914 E(VDW )=844.546 E(ELEC)=-18218.722 | | E(HARM)=0.000 E(CDIH)=14.180 E(NCS )=0.000 E(NOE )=26.934 | | 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)=136.601 E(kin)=56.734 temperature=3.904 | | Etotal =138.796 grad(E)=0.210 E(BOND)=60.271 E(ANGL)=39.387 | | E(DIHE)=9.428 E(IMPR)=5.587 E(VDW )=184.939 E(ELEC)=302.322 | | E(HARM)=0.000 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=6.070 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4207.848 E(kin)=7162.273 temperature=492.885 | | Etotal =-11370.121 grad(E)=33.954 E(BOND)=2653.414 E(ANGL)=1982.882 | | E(DIHE)=1460.476 E(IMPR)=167.919 E(VDW )=1185.209 E(ELEC)=-18861.843 | | E(HARM)=0.000 E(CDIH)=13.758 E(NCS )=0.000 E(NOE )=28.064 | | 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 100 steps ----------------------- | E(kin)+E(total)=537.974 E(kin)=84.243 temperature=5.797 | | Etotal =515.693 grad(E)=0.601 E(BOND)=76.603 E(ANGL)=102.177 | | E(DIHE)=21.246 E(IMPR)=8.579 E(VDW )=375.314 E(ELEC)=738.187 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=4.946 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3055.597 E(kin)=7213.170 temperature=496.387 | | Etotal =-10268.766 grad(E)=35.587 E(BOND)=2732.768 E(ANGL)=2200.746 | | E(DIHE)=1438.051 E(IMPR)=217.318 E(VDW )=550.836 E(ELEC)=-17471.806 | | E(HARM)=0.000 E(CDIH)=19.885 E(NCS )=0.000 E(NOE )=43.435 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3269.112 E(kin)=7213.618 temperature=496.418 | | Etotal =-10482.730 grad(E)=34.867 E(BOND)=2732.432 E(ANGL)=2181.457 | | E(DIHE)=1452.487 E(IMPR)=198.862 E(VDW )=504.519 E(ELEC)=-17602.113 | | E(HARM)=0.000 E(CDIH)=16.192 E(NCS )=0.000 E(NOE )=33.435 | | 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 50 steps ----------------------- | E(kin)+E(total)=124.425 E(kin)=59.515 temperature=4.096 | | Etotal =132.952 grad(E)=0.371 E(BOND)=60.571 E(ANGL)=41.995 | | E(DIHE)=8.981 E(IMPR)=11.807 E(VDW )=34.834 E(ELEC)=113.874 | | E(HARM)=0.000 E(CDIH)=4.311 E(NCS )=0.000 E(NOE )=3.786 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3894.936 E(kin)=7179.388 temperature=494.063 | | Etotal =-11074.324 grad(E)=34.259 E(BOND)=2679.753 E(ANGL)=2049.074 | | E(DIHE)=1457.813 E(IMPR)=178.233 E(VDW )=958.313 E(ELEC)=-18441.933 | | E(HARM)=0.000 E(CDIH)=14.570 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=627.640 E(kin)=80.609 temperature=5.547 | | Etotal =598.478 grad(E)=0.687 E(BOND)=80.762 E(ANGL)=127.713 | | E(DIHE)=18.493 E(IMPR)=17.559 E(VDW )=444.157 E(ELEC)=848.676 | | E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=5.244 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2976.381 E(kin)=7225.450 temperature=497.232 | | Etotal =-10201.831 grad(E)=35.352 E(BOND)=2806.119 E(ANGL)=2145.201 | | E(DIHE)=1450.309 E(IMPR)=206.548 E(VDW )=435.343 E(ELEC)=-17282.729 | | E(HARM)=0.000 E(CDIH)=14.953 E(NCS )=0.000 E(NOE )=22.424 | | 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)=-2999.568 E(kin)=7256.064 temperature=499.339 | | Etotal =-10255.632 grad(E)=35.206 E(BOND)=2772.041 E(ANGL)=2169.812 | | E(DIHE)=1440.708 E(IMPR)=208.244 E(VDW )=493.261 E(ELEC)=-17384.536 | | E(HARM)=0.000 E(CDIH)=16.778 E(NCS )=0.000 E(NOE )=28.060 | | 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)=23.640 E(kin)=52.598 temperature=3.620 | | Etotal =52.461 grad(E)=0.327 E(BOND)=48.294 E(ANGL)=34.537 | | E(DIHE)=6.247 E(IMPR)=7.316 E(VDW )=41.076 E(ELEC)=85.006 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=7.327 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3671.094 E(kin)=7198.557 temperature=495.382 | | Etotal =-10869.651 grad(E)=34.496 E(BOND)=2702.825 E(ANGL)=2079.258 | | E(DIHE)=1453.537 E(IMPR)=185.736 E(VDW )=842.050 E(ELEC)=-18177.584 | | E(HARM)=0.000 E(CDIH)=15.122 E(NCS )=0.000 E(NOE )=29.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=667.761 E(kin)=81.654 temperature=5.619 | | Etotal =628.485 grad(E)=0.741 E(BOND)=84.094 E(ANGL)=123.549 | | E(DIHE)=17.920 E(IMPR)=20.334 E(VDW )=434.661 E(ELEC)=866.969 | | E(HARM)=0.000 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=5.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3006.011 E(kin)=7267.644 temperature=500.136 | | Etotal =-10273.655 grad(E)=35.081 E(BOND)=2723.324 E(ANGL)=2228.908 | | E(DIHE)=1448.801 E(IMPR)=210.909 E(VDW )=461.166 E(ELEC)=-17392.003 | | E(HARM)=0.000 E(CDIH)=16.076 E(NCS )=0.000 E(NOE )=29.164 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2936.343 E(kin)=7269.581 temperature=500.269 | | Etotal =-10205.924 grad(E)=35.292 E(BOND)=2773.050 E(ANGL)=2189.443 | | E(DIHE)=1447.476 E(IMPR)=206.794 E(VDW )=421.051 E(ELEC)=-17297.312 | | E(HARM)=0.000 E(CDIH)=20.025 E(NCS )=0.000 E(NOE )=33.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.788 E(kin)=50.847 temperature=3.499 | | Etotal =60.149 grad(E)=0.311 E(BOND)=48.914 E(ANGL)=38.557 | | E(DIHE)=6.707 E(IMPR)=6.027 E(VDW )=23.961 E(ELEC)=57.939 | | E(HARM)=0.000 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=6.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-3524.144 E(kin)=7212.762 temperature=496.359 | | Etotal =-10736.906 grad(E)=34.655 E(BOND)=2716.870 E(ANGL)=2101.295 | | E(DIHE)=1452.324 E(IMPR)=189.947 E(VDW )=757.850 E(ELEC)=-18001.530 | | E(HARM)=0.000 E(CDIH)=16.102 E(NCS )=0.000 E(NOE )=30.234 | | 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 250 steps ----------------------- | E(kin)+E(total)=665.801 E(kin)=81.597 temperature=5.615 | | Etotal =622.257 grad(E)=0.748 E(BOND)=83.217 E(ANGL)=120.214 | | E(DIHE)=16.485 E(IMPR)=20.224 E(VDW )=423.813 E(ELEC)=852.033 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=6.153 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2924.573 E(kin)=7217.582 temperature=496.691 | | Etotal =-10142.155 grad(E)=35.168 E(BOND)=2829.816 E(ANGL)=2118.041 | | E(DIHE)=1470.590 E(IMPR)=198.768 E(VDW )=443.747 E(ELEC)=-17237.054 | | E(HARM)=0.000 E(CDIH)=14.088 E(NCS )=0.000 E(NOE )=19.851 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2924.407 E(kin)=7253.953 temperature=499.194 | | Etotal =-10178.360 grad(E)=35.359 E(BOND)=2780.169 E(ANGL)=2174.923 | | E(DIHE)=1458.963 E(IMPR)=206.634 E(VDW )=460.399 E(ELEC)=-17302.183 | | E(HARM)=0.000 E(CDIH)=16.739 E(NCS )=0.000 E(NOE )=25.995 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.102 E(kin)=64.921 temperature=4.468 | | Etotal =63.156 grad(E)=0.295 E(BOND)=61.057 E(ANGL)=54.608 | | E(DIHE)=7.176 E(IMPR)=5.951 E(VDW )=44.777 E(ELEC)=79.360 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=4.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-3424.188 E(kin)=7219.627 temperature=496.832 | | Etotal =-10643.815 grad(E)=34.772 E(BOND)=2727.420 E(ANGL)=2113.567 | | E(DIHE)=1453.431 E(IMPR)=192.728 E(VDW )=708.275 E(ELEC)=-17884.972 | | E(HARM)=0.000 E(CDIH)=16.209 E(NCS )=0.000 E(NOE )=29.528 | | 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 300 steps ----------------------- | E(kin)+E(total)=647.761 E(kin)=80.539 temperature=5.542 | | Etotal =605.528 grad(E)=0.741 E(BOND)=83.359 E(ANGL)=115.294 | | E(DIHE)=15.530 E(IMPR)=19.632 E(VDW )=402.869 E(ELEC)=820.942 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=6.068 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2890.186 E(kin)=7260.793 temperature=499.665 | | Etotal =-10150.979 grad(E)=34.876 E(BOND)=2735.343 E(ANGL)=2197.674 | | E(DIHE)=1463.084 E(IMPR)=212.438 E(VDW )=449.402 E(ELEC)=-17261.032 | | E(HARM)=0.000 E(CDIH)=22.188 E(NCS )=0.000 E(NOE )=29.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2895.163 E(kin)=7261.644 temperature=499.723 | | Etotal =-10156.807 grad(E)=35.365 E(BOND)=2772.553 E(ANGL)=2164.226 | | E(DIHE)=1462.651 E(IMPR)=207.624 E(VDW )=455.982 E(ELEC)=-17261.376 | | E(HARM)=0.000 E(CDIH)=17.175 E(NCS )=0.000 E(NOE )=24.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.668 E(kin)=53.012 temperature=3.648 | | Etotal =55.927 grad(E)=0.388 E(BOND)=46.580 E(ANGL)=39.818 | | E(DIHE)=7.073 E(IMPR)=5.284 E(VDW )=19.493 E(ELEC)=30.164 | | E(HARM)=0.000 E(CDIH)=3.533 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-3348.613 E(kin)=7225.629 temperature=497.245 | | Etotal =-10574.242 grad(E)=34.857 E(BOND)=2733.868 E(ANGL)=2120.804 | | E(DIHE)=1454.748 E(IMPR)=194.856 E(VDW )=672.233 E(ELEC)=-17795.887 | | E(HARM)=0.000 E(CDIH)=16.347 E(NCS )=0.000 E(NOE )=28.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=627.672 E(kin)=78.597 temperature=5.409 | | Etotal =586.321 grad(E)=0.732 E(BOND)=80.718 E(ANGL)=109.245 | | E(DIHE)=14.976 E(IMPR)=19.013 E(VDW )=383.361 E(ELEC)=790.832 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=6.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2902.964 E(kin)=7216.533 temperature=496.619 | | Etotal =-10119.497 grad(E)=35.460 E(BOND)=2739.234 E(ANGL)=2235.437 | | E(DIHE)=1452.568 E(IMPR)=204.641 E(VDW )=453.592 E(ELEC)=-17246.494 | | E(HARM)=0.000 E(CDIH)=11.657 E(NCS )=0.000 E(NOE )=29.867 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2886.986 E(kin)=7268.533 temperature=500.197 | | Etotal =-10155.520 grad(E)=35.285 E(BOND)=2756.861 E(ANGL)=2178.301 | | E(DIHE)=1456.478 E(IMPR)=198.074 E(VDW )=450.023 E(ELEC)=-17243.012 | | E(HARM)=0.000 E(CDIH)=17.360 E(NCS )=0.000 E(NOE )=30.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.462 E(kin)=49.630 temperature=3.415 | | Etotal =49.900 grad(E)=0.293 E(BOND)=43.995 E(ANGL)=32.971 | | E(DIHE)=7.899 E(IMPR)=5.602 E(VDW )=15.943 E(ELEC)=26.668 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=4.671 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-3290.909 E(kin)=7230.992 temperature=497.614 | | Etotal =-10521.902 grad(E)=34.910 E(BOND)=2736.742 E(ANGL)=2127.991 | | E(DIHE)=1454.964 E(IMPR)=195.259 E(VDW )=644.457 E(ELEC)=-17726.777 | | E(HARM)=0.000 E(CDIH)=16.473 E(NCS )=0.000 E(NOE )=28.990 | | 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 400 steps ----------------------- | E(kin)+E(total)=606.685 E(kin)=76.906 temperature=5.292 | | Etotal =565.940 grad(E)=0.707 E(BOND)=77.465 E(ANGL)=104.595 | | E(DIHE)=14.296 E(IMPR)=17.927 E(VDW )=366.098 E(ELEC)=762.076 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=6.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2861.933 E(kin)=7221.980 temperature=496.994 | | Etotal =-10083.914 grad(E)=35.072 E(BOND)=2690.167 E(ANGL)=2229.856 | | E(DIHE)=1441.073 E(IMPR)=206.673 E(VDW )=411.867 E(ELEC)=-17116.060 | | E(HARM)=0.000 E(CDIH)=18.911 E(NCS )=0.000 E(NOE )=33.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2884.833 E(kin)=7259.690 temperature=499.589 | | Etotal =-10144.523 grad(E)=35.224 E(BOND)=2747.510 E(ANGL)=2176.104 | | E(DIHE)=1437.331 E(IMPR)=207.869 E(VDW )=409.581 E(ELEC)=-17166.570 | | E(HARM)=0.000 E(CDIH)=14.640 E(NCS )=0.000 E(NOE )=29.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.575 E(kin)=40.972 temperature=2.820 | | Etotal =40.617 grad(E)=0.167 E(BOND)=45.913 E(ANGL)=38.556 | | E(DIHE)=7.697 E(IMPR)=6.897 E(VDW )=12.227 E(ELEC)=37.612 | | E(HARM)=0.000 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=6.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-3245.790 E(kin)=7234.181 temperature=497.833 | | Etotal =-10479.971 grad(E)=34.945 E(BOND)=2737.938 E(ANGL)=2133.337 | | E(DIHE)=1453.005 E(IMPR)=196.660 E(VDW )=618.359 E(ELEC)=-17664.532 | | E(HARM)=0.000 E(CDIH)=16.270 E(NCS )=0.000 E(NOE )=28.992 | | 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 450 steps ----------------------- | E(kin)+E(total)=586.065 E(kin)=74.332 temperature=5.115 | | Etotal =546.763 grad(E)=0.676 E(BOND)=74.697 E(ANGL)=100.590 | | E(DIHE)=14.797 E(IMPR)=17.512 E(VDW )=352.988 E(ELEC)=739.854 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=6.234 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2623.770 E(kin)=7255.931 temperature=499.330 | | Etotal =-9879.700 grad(E)=35.091 E(BOND)=2806.865 E(ANGL)=2226.534 | | E(DIHE)=1460.759 E(IMPR)=209.520 E(VDW )=511.037 E(ELEC)=-17151.885 | | E(HARM)=0.000 E(CDIH)=29.807 E(NCS )=0.000 E(NOE )=27.662 | | 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)=-2731.417 E(kin)=7237.285 temperature=498.047 | | Etotal =-9968.702 grad(E)=35.359 E(BOND)=2764.865 E(ANGL)=2222.336 | | E(DIHE)=1458.757 E(IMPR)=206.676 E(VDW )=430.009 E(ELEC)=-17098.679 | | E(HARM)=0.000 E(CDIH)=18.890 E(NCS )=0.000 E(NOE )=28.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.809 E(kin)=49.760 temperature=3.424 | | Etotal =66.977 grad(E)=0.166 E(BOND)=48.156 E(ANGL)=39.806 | | E(DIHE)=7.212 E(IMPR)=6.193 E(VDW )=39.959 E(ELEC)=28.619 | | E(HARM)=0.000 E(CDIH)=6.374 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3194.353 E(kin)=7234.491 temperature=497.855 | | Etotal =-10428.844 grad(E)=34.987 E(BOND)=2740.631 E(ANGL)=2142.237 | | E(DIHE)=1453.580 E(IMPR)=197.661 E(VDW )=599.524 E(ELEC)=-17607.947 | | E(HARM)=0.000 E(CDIH)=16.532 E(NCS )=0.000 E(NOE )=28.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=577.248 E(kin)=72.258 temperature=4.973 | | Etotal =541.322 grad(E)=0.655 E(BOND)=72.931 E(ANGL)=99.889 | | E(DIHE)=14.326 E(IMPR)=16.996 E(VDW )=339.843 E(ELEC)=722.180 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=6.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2759.999 E(kin)=7240.055 temperature=498.237 | | Etotal =-10000.055 grad(E)=35.206 E(BOND)=2698.340 E(ANGL)=2223.912 | | E(DIHE)=1451.993 E(IMPR)=195.302 E(VDW )=570.334 E(ELEC)=-17196.617 | | E(HARM)=0.000 E(CDIH)=18.670 E(NCS )=0.000 E(NOE )=38.012 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2723.743 E(kin)=7281.999 temperature=501.124 | | Etotal =-10005.742 grad(E)=35.380 E(BOND)=2774.419 E(ANGL)=2190.322 | | E(DIHE)=1449.307 E(IMPR)=205.589 E(VDW )=525.036 E(ELEC)=-17200.006 | | E(HARM)=0.000 E(CDIH)=17.904 E(NCS )=0.000 E(NOE )=31.687 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.942 E(kin)=58.258 temperature=4.009 | | Etotal =78.416 grad(E)=0.298 E(BOND)=53.039 E(ANGL)=39.575 | | E(DIHE)=7.714 E(IMPR)=7.692 E(VDW )=20.411 E(ELEC)=34.970 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=4.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3151.570 E(kin)=7238.810 temperature=498.152 | | Etotal =-10390.380 grad(E)=35.022 E(BOND)=2743.703 E(ANGL)=2146.608 | | E(DIHE)=1453.192 E(IMPR)=198.382 E(VDW )=592.753 E(ELEC)=-17570.861 | | E(HARM)=0.000 E(CDIH)=16.656 E(NCS )=0.000 E(NOE )=29.188 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=567.150 E(kin)=72.399 temperature=4.982 | | Etotal =530.795 grad(E)=0.641 E(BOND)=72.010 E(ANGL)=96.976 | | E(DIHE)=13.910 E(IMPR)=16.528 E(VDW )=324.792 E(ELEC)=698.567 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=5.975 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2728.014 E(kin)=7176.952 temperature=493.895 | | Etotal =-9904.966 grad(E)=35.796 E(BOND)=2777.636 E(ANGL)=2294.013 | | E(DIHE)=1464.642 E(IMPR)=220.759 E(VDW )=418.527 E(ELEC)=-17123.389 | | E(HARM)=0.000 E(CDIH)=15.393 E(NCS )=0.000 E(NOE )=27.454 | | 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)=-2714.210 E(kin)=7262.895 temperature=499.809 | | Etotal =-9977.105 grad(E)=35.321 E(BOND)=2768.833 E(ANGL)=2232.979 | | E(DIHE)=1460.743 E(IMPR)=210.131 E(VDW )=509.846 E(ELEC)=-17206.801 | | E(HARM)=0.000 E(CDIH)=18.896 E(NCS )=0.000 E(NOE )=28.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.597 E(kin)=49.188 temperature=3.385 | | Etotal =53.463 grad(E)=0.375 E(BOND)=44.508 E(ANGL)=35.298 | | E(DIHE)=9.657 E(IMPR)=9.595 E(VDW )=49.427 E(ELEC)=33.424 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=4.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3115.123 E(kin)=7240.817 temperature=498.290 | | Etotal =-10355.941 grad(E)=35.047 E(BOND)=2745.797 E(ANGL)=2153.806 | | E(DIHE)=1453.821 E(IMPR)=199.361 E(VDW )=585.844 E(ELEC)=-17540.523 | | E(HARM)=0.000 E(CDIH)=16.843 E(NCS )=0.000 E(NOE )=29.111 | | E(COUP)=0.000 E(CARB)=0.000 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)=556.342 E(kin)=71.069 temperature=4.891 | | Etotal =521.105 grad(E)=0.629 E(BOND)=70.474 E(ANGL)=96.407 | | E(DIHE)=13.766 E(IMPR)=16.390 E(VDW )=312.135 E(ELEC)=676.422 | | E(HARM)=0.000 E(CDIH)=4.605 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 | ------------------------------------------------------------------------------- NBONDS: found 613332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2764.538 E(kin)=7232.960 temperature=497.749 | | Etotal =-9997.498 grad(E)=35.465 E(BOND)=2772.762 E(ANGL)=2219.318 | | E(DIHE)=1449.040 E(IMPR)=207.871 E(VDW )=515.161 E(ELEC)=-17216.773 | | E(HARM)=0.000 E(CDIH)=30.387 E(NCS )=0.000 E(NOE )=24.737 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2734.503 E(kin)=7270.554 temperature=500.336 | | Etotal =-10005.057 grad(E)=35.316 E(BOND)=2767.868 E(ANGL)=2194.298 | | E(DIHE)=1455.006 E(IMPR)=208.167 E(VDW )=446.887 E(ELEC)=-17125.095 | | E(HARM)=0.000 E(CDIH)=19.223 E(NCS )=0.000 E(NOE )=28.588 | | 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)=27.425 E(kin)=51.376 temperature=3.536 | | Etotal =56.034 grad(E)=0.297 E(BOND)=40.760 E(ANGL)=34.805 | | E(DIHE)=8.292 E(IMPR)=3.661 E(VDW )=38.173 E(ELEC)=52.910 | | E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=2.993 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-3085.845 E(kin)=7243.105 temperature=498.447 | | Etotal =-10328.950 grad(E)=35.068 E(BOND)=2747.495 E(ANGL)=2156.920 | | E(DIHE)=1453.912 E(IMPR)=200.038 E(VDW )=575.155 E(ELEC)=-17508.567 | | E(HARM)=0.000 E(CDIH)=17.026 E(NCS )=0.000 E(NOE )=29.071 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=544.107 E(kin)=70.200 temperature=4.831 | | Etotal =509.554 grad(E)=0.614 E(BOND)=68.898 E(ANGL)=93.749 | | E(DIHE)=13.428 E(IMPR)=15.953 E(VDW )=302.352 E(ELEC)=659.409 | | E(HARM)=0.000 E(CDIH)=4.745 E(NCS )=0.000 E(NOE )=5.687 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2768.000 E(kin)=7296.935 temperature=502.152 | | Etotal =-10064.935 grad(E)=35.064 E(BOND)=2674.177 E(ANGL)=2191.704 | | E(DIHE)=1435.322 E(IMPR)=208.122 E(VDW )=459.312 E(ELEC)=-17082.652 | | E(HARM)=0.000 E(CDIH)=21.745 E(NCS )=0.000 E(NOE )=27.336 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2795.452 E(kin)=7266.843 temperature=500.081 | | Etotal =-10062.295 grad(E)=35.211 E(BOND)=2756.616 E(ANGL)=2176.122 | | E(DIHE)=1431.745 E(IMPR)=211.579 E(VDW )=526.759 E(ELEC)=-17205.837 | | E(HARM)=0.000 E(CDIH)=17.029 E(NCS )=0.000 E(NOE )=23.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.421 E(kin)=50.288 temperature=3.461 | | Etotal =57.007 grad(E)=0.320 E(BOND)=35.813 E(ANGL)=38.493 | | E(DIHE)=8.280 E(IMPR)=4.031 E(VDW )=28.818 E(ELEC)=36.952 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=4.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3065.102 E(kin)=7244.800 temperature=498.564 | | Etotal =-10309.903 grad(E)=35.078 E(BOND)=2748.146 E(ANGL)=2158.292 | | E(DIHE)=1452.329 E(IMPR)=200.863 E(VDW )=571.698 E(ELEC)=-17486.943 | | E(HARM)=0.000 E(CDIH)=17.026 E(NCS )=0.000 E(NOE )=28.687 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=529.692 E(kin)=69.239 temperature=4.765 | | Etotal =496.032 grad(E)=0.599 E(BOND)=67.120 E(ANGL)=91.057 | | E(DIHE)=14.315 E(IMPR)=15.694 E(VDW )=291.722 E(ELEC)=640.264 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=5.770 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2760.863 E(kin)=7270.733 temperature=500.349 | | Etotal =-10031.597 grad(E)=35.199 E(BOND)=2796.388 E(ANGL)=2156.614 | | E(DIHE)=1434.580 E(IMPR)=197.500 E(VDW )=377.825 E(ELEC)=-17023.183 | | E(HARM)=0.000 E(CDIH)=10.724 E(NCS )=0.000 E(NOE )=17.955 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2730.618 E(kin)=7264.420 temperature=499.914 | | Etotal =-9995.038 grad(E)=35.249 E(BOND)=2760.926 E(ANGL)=2172.079 | | E(DIHE)=1437.348 E(IMPR)=213.523 E(VDW )=419.616 E(ELEC)=-17040.973 | | E(HARM)=0.000 E(CDIH)=16.825 E(NCS )=0.000 E(NOE )=25.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.536 E(kin)=58.798 temperature=4.046 | | Etotal =69.530 grad(E)=0.214 E(BOND)=40.583 E(ANGL)=35.985 | | E(DIHE)=6.409 E(IMPR)=9.709 E(VDW )=32.282 E(ELEC)=25.406 | | E(HARM)=0.000 E(CDIH)=6.524 E(NCS )=0.000 E(NOE )=4.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3042.803 E(kin)=7246.108 temperature=498.654 | | Etotal =-10288.912 grad(E)=35.090 E(BOND)=2748.998 E(ANGL)=2159.211 | | E(DIHE)=1451.330 E(IMPR)=201.707 E(VDW )=561.559 E(ELEC)=-17457.212 | | E(HARM)=0.000 E(CDIH)=17.013 E(NCS )=0.000 E(NOE )=28.482 | | 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 750 steps ----------------------- | E(kin)+E(total)=518.634 E(kin)=68.767 temperature=4.732 | | Etotal =485.938 grad(E)=0.583 E(BOND)=65.762 E(ANGL)=88.526 | | E(DIHE)=14.421 E(IMPR)=15.689 E(VDW )=284.494 E(ELEC)=628.512 | | E(HARM)=0.000 E(CDIH)=4.864 E(NCS )=0.000 E(NOE )=5.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2681.719 E(kin)=7292.555 temperature=501.850 | | Etotal =-9974.274 grad(E)=34.946 E(BOND)=2747.904 E(ANGL)=2157.629 | | E(DIHE)=1441.416 E(IMPR)=212.796 E(VDW )=502.570 E(ELEC)=-17098.730 | | E(HARM)=0.000 E(CDIH)=30.491 E(NCS )=0.000 E(NOE )=31.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2753.040 E(kin)=7255.829 temperature=499.323 | | Etotal =-10008.869 grad(E)=35.253 E(BOND)=2742.072 E(ANGL)=2179.666 | | E(DIHE)=1432.382 E(IMPR)=204.516 E(VDW )=426.794 E(ELEC)=-17040.832 | | E(HARM)=0.000 E(CDIH)=16.308 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.756 E(kin)=50.535 temperature=3.478 | | Etotal =59.664 grad(E)=0.279 E(BOND)=39.754 E(ANGL)=32.894 | | E(DIHE)=8.092 E(IMPR)=6.136 E(VDW )=40.846 E(ELEC)=28.647 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=5.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3024.693 E(kin)=7246.716 temperature=498.696 | | Etotal =-10271.409 grad(E)=35.100 E(BOND)=2748.565 E(ANGL)=2160.490 | | E(DIHE)=1450.146 E(IMPR)=201.882 E(VDW )=553.136 E(ELEC)=-17431.188 | | E(HARM)=0.000 E(CDIH)=16.969 E(NCS )=0.000 E(NOE )=28.591 | | 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 800 steps ----------------------- | E(kin)+E(total)=507.081 E(kin)=67.812 temperature=4.667 | | Etotal =475.599 grad(E)=0.570 E(BOND)=64.467 E(ANGL)=86.251 | | E(DIHE)=14.836 E(IMPR)=15.283 E(VDW )=277.573 E(ELEC)=616.886 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=5.716 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2724.328 E(kin)=7230.033 temperature=497.548 | | Etotal =-9954.360 grad(E)=35.033 E(BOND)=2703.849 E(ANGL)=2265.430 | | E(DIHE)=1429.472 E(IMPR)=201.060 E(VDW )=502.394 E(ELEC)=-17095.876 | | E(HARM)=0.000 E(CDIH)=12.279 E(NCS )=0.000 E(NOE )=27.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2750.574 E(kin)=7269.702 temperature=500.278 | | Etotal =-10020.277 grad(E)=35.275 E(BOND)=2752.536 E(ANGL)=2187.100 | | E(DIHE)=1431.474 E(IMPR)=219.521 E(VDW )=500.430 E(ELEC)=-17156.681 | | E(HARM)=0.000 E(CDIH)=19.713 E(NCS )=0.000 E(NOE )=25.630 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.439 E(kin)=62.904 temperature=4.329 | | Etotal =73.295 grad(E)=0.323 E(BOND)=34.403 E(ANGL)=45.278 | | E(DIHE)=9.664 E(IMPR)=16.640 E(VDW )=17.374 E(ELEC)=35.849 | | E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=5.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3008.569 E(kin)=7248.068 temperature=498.789 | | Etotal =-10256.637 grad(E)=35.110 E(BOND)=2748.799 E(ANGL)=2162.055 | | E(DIHE)=1449.047 E(IMPR)=202.920 E(VDW )=550.036 E(ELEC)=-17415.041 | | E(HARM)=0.000 E(CDIH)=17.130 E(NCS )=0.000 E(NOE )=28.417 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=496.301 E(kin)=67.749 temperature=4.662 | | Etotal =465.507 grad(E)=0.560 E(BOND)=63.103 E(ANGL)=84.625 | | E(DIHE)=15.230 E(IMPR)=15.917 E(VDW )=269.603 E(ELEC)=602.005 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=5.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2664.532 E(kin)=7398.061 temperature=509.111 | | Etotal =-10062.593 grad(E)=35.087 E(BOND)=2687.146 E(ANGL)=2118.577 | | E(DIHE)=1440.213 E(IMPR)=198.656 E(VDW )=447.624 E(ELEC)=-16979.824 | | E(HARM)=0.000 E(CDIH)=8.749 E(NCS )=0.000 E(NOE )=16.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2703.277 E(kin)=7263.355 temperature=499.841 | | Etotal =-9966.632 grad(E)=35.292 E(BOND)=2756.838 E(ANGL)=2169.942 | | E(DIHE)=1437.499 E(IMPR)=202.361 E(VDW )=490.304 E(ELEC)=-17065.644 | | E(HARM)=0.000 E(CDIH)=17.718 E(NCS )=0.000 E(NOE )=24.350 | | 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 50 steps ----------------------- | E(kin)+E(total)=42.760 E(kin)=52.703 temperature=3.627 | | Etotal =64.186 grad(E)=0.243 E(BOND)=34.547 E(ANGL)=47.467 | | E(DIHE)=8.034 E(IMPR)=3.096 E(VDW )=22.670 E(ELEC)=55.757 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=3.930 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2991.608 E(kin)=7248.917 temperature=498.847 | | Etotal =-10240.525 grad(E)=35.120 E(BOND)=2749.245 E(ANGL)=2162.493 | | E(DIHE)=1448.406 E(IMPR)=202.889 E(VDW )=546.718 E(ELEC)=-17395.630 | | E(HARM)=0.000 E(CDIH)=17.163 E(NCS )=0.000 E(NOE )=28.191 | | 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 900 steps ----------------------- | E(kin)+E(total)=487.466 E(kin)=67.094 temperature=4.617 | | Etotal =457.493 grad(E)=0.549 E(BOND)=61.891 E(ANGL)=83.018 | | E(DIHE)=15.154 E(IMPR)=15.486 E(VDW )=262.419 E(ELEC)=590.639 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=5.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2814.663 E(kin)=7283.846 temperature=501.251 | | Etotal =-10098.509 grad(E)=35.067 E(BOND)=2743.473 E(ANGL)=2115.652 | | E(DIHE)=1448.975 E(IMPR)=209.601 E(VDW )=460.312 E(ELEC)=-17114.583 | | E(HARM)=0.000 E(CDIH)=14.190 E(NCS )=0.000 E(NOE )=23.871 | | 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)=-2741.862 E(kin)=7281.529 temperature=501.092 | | Etotal =-10023.391 grad(E)=35.254 E(BOND)=2745.061 E(ANGL)=2167.977 | | E(DIHE)=1438.528 E(IMPR)=205.463 E(VDW )=465.182 E(ELEC)=-17085.813 | | E(HARM)=0.000 E(CDIH)=16.371 E(NCS )=0.000 E(NOE )=23.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.837 E(kin)=50.653 temperature=3.486 | | Etotal =76.018 grad(E)=0.195 E(BOND)=36.050 E(ANGL)=33.388 | | E(DIHE)=9.032 E(IMPR)=6.370 E(VDW )=29.481 E(ELEC)=58.311 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=6.520 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-2978.463 E(kin)=7250.634 temperature=498.965 | | Etotal =-10229.097 grad(E)=35.127 E(BOND)=2749.025 E(ANGL)=2162.782 | | E(DIHE)=1447.886 E(IMPR)=203.024 E(VDW )=542.426 E(ELEC)=-17379.324 | | E(HARM)=0.000 E(CDIH)=17.121 E(NCS )=0.000 E(NOE )=27.962 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=477.928 E(kin)=66.729 temperature=4.592 | | Etotal =448.262 grad(E)=0.537 E(BOND)=60.812 E(ANGL)=81.175 | | E(DIHE)=15.057 E(IMPR)=15.155 E(VDW )=256.157 E(ELEC)=579.188 | | E(HARM)=0.000 E(CDIH)=4.953 E(NCS )=0.000 E(NOE )=5.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2657.266 E(kin)=7360.108 temperature=506.499 | | Etotal =-10017.374 grad(E)=34.588 E(BOND)=2672.467 E(ANGL)=2150.367 | | E(DIHE)=1416.136 E(IMPR)=218.981 E(VDW )=468.697 E(ELEC)=-16992.673 | | E(HARM)=0.000 E(CDIH)=12.652 E(NCS )=0.000 E(NOE )=35.999 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2727.563 E(kin)=7246.781 temperature=498.700 | | Etotal =-9974.345 grad(E)=35.194 E(BOND)=2730.396 E(ANGL)=2171.261 | | E(DIHE)=1438.217 E(IMPR)=209.856 E(VDW )=443.992 E(ELEC)=-17008.332 | | E(HARM)=0.000 E(CDIH)=14.513 E(NCS )=0.000 E(NOE )=25.752 | | 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 50 steps ----------------------- | E(kin)+E(total)=59.941 E(kin)=42.745 temperature=2.942 | | Etotal =68.645 grad(E)=0.285 E(BOND)=41.283 E(ANGL)=33.176 | | E(DIHE)=10.134 E(IMPR)=9.703 E(VDW )=21.351 E(ELEC)=40.404 | | E(HARM)=0.000 E(CDIH)=3.363 E(NCS )=0.000 E(NOE )=5.638 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-2965.918 E(kin)=7250.441 temperature=498.952 | | Etotal =-10216.360 grad(E)=35.131 E(BOND)=2748.094 E(ANGL)=2163.206 | | E(DIHE)=1447.403 E(IMPR)=203.366 E(VDW )=537.505 E(ELEC)=-17360.774 | | E(HARM)=0.000 E(CDIH)=16.991 E(NCS )=0.000 E(NOE )=27.851 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=469.216 E(kin)=65.743 temperature=4.524 | | Etotal =440.693 grad(E)=0.527 E(BOND)=60.124 E(ANGL)=79.488 | | E(DIHE)=14.998 E(IMPR)=15.004 E(VDW )=250.637 E(ELEC)=570.355 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=5.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2746.610 E(kin)=7210.541 temperature=496.206 | | Etotal =-9957.151 grad(E)=35.203 E(BOND)=2803.123 E(ANGL)=2134.159 | | E(DIHE)=1420.764 E(IMPR)=195.987 E(VDW )=435.827 E(ELEC)=-17005.108 | | E(HARM)=0.000 E(CDIH)=15.850 E(NCS )=0.000 E(NOE )=42.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2644.634 E(kin)=7274.721 temperature=500.623 | | Etotal =-9919.355 grad(E)=35.223 E(BOND)=2732.332 E(ANGL)=2196.505 | | E(DIHE)=1411.743 E(IMPR)=201.631 E(VDW )=444.402 E(ELEC)=-16953.805 | | E(HARM)=0.000 E(CDIH)=16.156 E(NCS )=0.000 E(NOE )=31.681 | | 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)=32.915 E(kin)=50.923 temperature=3.504 | | Etotal =65.329 grad(E)=0.292 E(BOND)=42.682 E(ANGL)=41.462 | | E(DIHE)=10.009 E(IMPR)=7.196 E(VDW )=24.152 E(ELEC)=48.817 | | E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=6.579 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2950.619 E(kin)=7251.597 temperature=499.032 | | Etotal =-10202.216 grad(E)=35.135 E(BOND)=2747.343 E(ANGL)=2164.791 | | E(DIHE)=1445.705 E(IMPR)=203.283 E(VDW )=533.071 E(ELEC)=-17341.395 | | E(HARM)=0.000 E(CDIH)=16.951 E(NCS )=0.000 E(NOE )=28.034 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=463.047 E(kin)=65.319 temperature=4.495 | | Etotal =434.932 grad(E)=0.519 E(BOND)=59.505 E(ANGL)=78.420 | | E(DIHE)=16.634 E(IMPR)=14.731 E(VDW )=245.455 E(ELEC)=563.417 | | E(HARM)=0.000 E(CDIH)=4.871 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 616017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2633.792 E(kin)=7194.898 temperature=495.130 | | Etotal =-9828.689 grad(E)=35.475 E(BOND)=2776.097 E(ANGL)=2200.653 | | E(DIHE)=1453.891 E(IMPR)=221.129 E(VDW )=427.451 E(ELEC)=-16952.670 | | E(HARM)=0.000 E(CDIH)=10.872 E(NCS )=0.000 E(NOE )=33.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2656.640 E(kin)=7252.112 temperature=499.067 | | Etotal =-9908.752 grad(E)=35.223 E(BOND)=2742.348 E(ANGL)=2199.845 | | E(DIHE)=1424.575 E(IMPR)=201.762 E(VDW )=398.748 E(ELEC)=-16920.532 | | E(HARM)=0.000 E(CDIH)=12.886 E(NCS )=0.000 E(NOE )=31.615 | | 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)=56.326 E(kin)=51.783 temperature=3.564 | | Etotal =68.399 grad(E)=0.248 E(BOND)=45.350 E(ANGL)=43.464 | | E(DIHE)=11.613 E(IMPR)=8.824 E(VDW )=28.558 E(ELEC)=54.619 | | E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=6.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2937.256 E(kin)=7251.621 temperature=499.033 | | Etotal =-10188.877 grad(E)=35.139 E(BOND)=2747.116 E(ANGL)=2166.385 | | E(DIHE)=1444.744 E(IMPR)=203.214 E(VDW )=526.965 E(ELEC)=-17322.264 | | E(HARM)=0.000 E(CDIH)=16.766 E(NCS )=0.000 E(NOE )=28.197 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=456.685 E(kin)=64.765 temperature=4.457 | | Etotal =429.554 grad(E)=0.510 E(BOND)=58.944 E(ANGL)=77.520 | | E(DIHE)=17.018 E(IMPR)=14.518 E(VDW )=241.515 E(ELEC)=557.522 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=6.041 | | 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 616416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2710.610 E(kin)=7283.343 temperature=501.216 | | Etotal =-9993.953 grad(E)=35.272 E(BOND)=2799.823 E(ANGL)=2145.544 | | E(DIHE)=1427.440 E(IMPR)=202.006 E(VDW )=525.849 E(ELEC)=-17133.004 | | E(HARM)=0.000 E(CDIH)=6.600 E(NCS )=0.000 E(NOE )=31.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2655.986 E(kin)=7277.439 temperature=500.810 | | Etotal =-9933.426 grad(E)=35.244 E(BOND)=2754.492 E(ANGL)=2156.522 | | E(DIHE)=1439.109 E(IMPR)=213.533 E(VDW )=471.297 E(ELEC)=-17011.733 | | E(HARM)=0.000 E(CDIH)=14.643 E(NCS )=0.000 E(NOE )=28.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.025 E(kin)=51.009 temperature=3.510 | | Etotal =62.858 grad(E)=0.252 E(BOND)=45.894 E(ANGL)=32.379 | | E(DIHE)=9.911 E(IMPR)=4.664 E(VDW )=35.039 E(ELEC)=62.287 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=4.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2925.027 E(kin)=7252.743 temperature=499.111 | | Etotal =-10177.771 grad(E)=35.144 E(BOND)=2747.437 E(ANGL)=2165.956 | | E(DIHE)=1444.499 E(IMPR)=203.663 E(VDW )=524.545 E(ELEC)=-17308.763 | | E(HARM)=0.000 E(CDIH)=16.674 E(NCS )=0.000 E(NOE )=28.219 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=450.384 E(kin)=64.444 temperature=4.435 | | Etotal =423.533 grad(E)=0.502 E(BOND)=58.457 E(ANGL)=76.142 | | E(DIHE)=16.811 E(IMPR)=14.387 E(VDW )=236.592 E(ELEC)=549.086 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=5.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2795.299 E(kin)=7219.770 temperature=496.842 | | Etotal =-10015.069 grad(E)=35.333 E(BOND)=2793.797 E(ANGL)=2145.148 | | E(DIHE)=1421.808 E(IMPR)=210.798 E(VDW )=428.233 E(ELEC)=-17063.922 | | E(HARM)=0.000 E(CDIH)=19.106 E(NCS )=0.000 E(NOE )=29.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2746.386 E(kin)=7275.440 temperature=500.673 | | Etotal =-10021.826 grad(E)=35.184 E(BOND)=2739.235 E(ANGL)=2138.572 | | E(DIHE)=1426.654 E(IMPR)=216.331 E(VDW )=477.250 E(ELEC)=-17066.362 | | E(HARM)=0.000 E(CDIH)=18.354 E(NCS )=0.000 E(NOE )=28.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.089 E(kin)=51.910 temperature=3.572 | | Etotal =57.448 grad(E)=0.321 E(BOND)=48.859 E(ANGL)=33.357 | | E(DIHE)=6.253 E(IMPR)=12.873 E(VDW )=35.497 E(ELEC)=39.391 | | E(HARM)=0.000 E(CDIH)=6.248 E(NCS )=0.000 E(NOE )=2.485 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-2917.584 E(kin)=7253.689 temperature=499.176 | | Etotal =-10171.273 grad(E)=35.145 E(BOND)=2747.095 E(ANGL)=2164.815 | | E(DIHE)=1443.756 E(IMPR)=204.191 E(VDW )=522.574 E(ELEC)=-17298.663 | | E(HARM)=0.000 E(CDIH)=16.744 E(NCS )=0.000 E(NOE )=28.216 | | E(COUP)=0.000 E(CARB)=0.000 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)=442.376 E(kin)=64.131 temperature=4.413 | | Etotal =415.950 grad(E)=0.496 E(BOND)=58.112 E(ANGL)=75.049 | | E(DIHE)=16.887 E(IMPR)=14.549 E(VDW )=231.916 E(ELEC)=539.763 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=5.866 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2785.707 E(kin)=7217.005 temperature=496.651 | | Etotal =-10002.711 grad(E)=35.255 E(BOND)=2773.809 E(ANGL)=2153.572 | | E(DIHE)=1431.761 E(IMPR)=227.986 E(VDW )=477.899 E(ELEC)=-17108.780 | | E(HARM)=0.000 E(CDIH)=21.181 E(NCS )=0.000 E(NOE )=19.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2767.406 E(kin)=7263.372 temperature=499.842 | | Etotal =-10030.778 grad(E)=35.183 E(BOND)=2746.418 E(ANGL)=2131.919 | | E(DIHE)=1431.525 E(IMPR)=220.039 E(VDW )=466.242 E(ELEC)=-17066.424 | | E(HARM)=0.000 E(CDIH)=14.715 E(NCS )=0.000 E(NOE )=24.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.716 E(kin)=46.708 temperature=3.214 | | Etotal =47.369 grad(E)=0.181 E(BOND)=42.813 E(ANGL)=31.570 | | E(DIHE)=6.495 E(IMPR)=8.359 E(VDW )=30.715 E(ELEC)=42.541 | | E(HARM)=0.000 E(CDIH)=5.714 E(NCS )=0.000 E(NOE )=5.410 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2911.577 E(kin)=7254.076 temperature=499.202 | | Etotal =-10165.653 grad(E)=35.147 E(BOND)=2747.068 E(ANGL)=2163.499 | | E(DIHE)=1443.266 E(IMPR)=204.825 E(VDW )=520.321 E(ELEC)=-17289.373 | | E(HARM)=0.000 E(CDIH)=16.663 E(NCS )=0.000 E(NOE )=28.079 | | 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 1250 steps ----------------------- | E(kin)+E(total)=434.462 E(kin)=63.554 temperature=4.374 | | Etotal =408.585 grad(E)=0.487 E(BOND)=57.578 E(ANGL)=74.085 | | E(DIHE)=16.769 E(IMPR)=14.685 E(VDW )=227.582 E(ELEC)=530.880 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=5.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2657.088 E(kin)=7312.090 temperature=503.195 | | Etotal =-9969.179 grad(E)=35.459 E(BOND)=2812.455 E(ANGL)=2069.550 | | E(DIHE)=1439.636 E(IMPR)=208.155 E(VDW )=474.044 E(ELEC)=-17010.905 | | E(HARM)=0.000 E(CDIH)=11.103 E(NCS )=0.000 E(NOE )=26.785 | | 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)=-2738.853 E(kin)=7253.313 temperature=499.150 | | Etotal =-9992.165 grad(E)=35.218 E(BOND)=2756.801 E(ANGL)=2151.385 | | E(DIHE)=1430.871 E(IMPR)=208.796 E(VDW )=513.513 E(ELEC)=-17095.195 | | E(HARM)=0.000 E(CDIH)=14.333 E(NCS )=0.000 E(NOE )=27.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.604 E(kin)=45.844 temperature=3.155 | | Etotal =67.856 grad(E)=0.238 E(BOND)=52.156 E(ANGL)=32.713 | | E(DIHE)=5.619 E(IMPR)=9.764 E(VDW )=24.880 E(ELEC)=55.599 | | E(HARM)=0.000 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=3.255 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2904.934 E(kin)=7254.047 temperature=499.200 | | Etotal =-10158.980 grad(E)=35.150 E(BOND)=2747.442 E(ANGL)=2163.033 | | E(DIHE)=1442.790 E(IMPR)=204.977 E(VDW )=520.059 E(ELEC)=-17281.905 | | E(HARM)=0.000 E(CDIH)=16.573 E(NCS )=0.000 E(NOE )=28.050 | | 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 1300 steps ----------------------- | E(kin)+E(total)=427.429 E(kin)=62.965 temperature=4.333 | | Etotal =402.257 grad(E)=0.480 E(BOND)=57.409 E(ANGL)=72.966 | | E(DIHE)=16.652 E(IMPR)=14.546 E(VDW )=223.219 E(ELEC)=522.022 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=5.809 | | 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 617182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2590.594 E(kin)=7297.908 temperature=502.219 | | Etotal =-9888.502 grad(E)=35.153 E(BOND)=2739.103 E(ANGL)=2166.251 | | E(DIHE)=1454.652 E(IMPR)=213.185 E(VDW )=317.242 E(ELEC)=-16813.635 | | E(HARM)=0.000 E(CDIH)=17.445 E(NCS )=0.000 E(NOE )=17.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2660.898 E(kin)=7255.759 temperature=499.318 | | Etotal =-9916.656 grad(E)=35.324 E(BOND)=2756.593 E(ANGL)=2148.029 | | E(DIHE)=1439.296 E(IMPR)=208.091 E(VDW )=414.449 E(ELEC)=-16924.052 | | E(HARM)=0.000 E(CDIH)=15.588 E(NCS )=0.000 E(NOE )=25.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.836 E(kin)=50.643 temperature=3.485 | | Etotal =66.166 grad(E)=0.240 E(BOND)=40.539 E(ANGL)=38.238 | | E(DIHE)=8.658 E(IMPR)=7.259 E(VDW )=69.405 E(ELEC)=95.919 | | E(HARM)=0.000 E(CDIH)=4.525 E(NCS )=0.000 E(NOE )=3.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2895.895 E(kin)=7254.110 temperature=499.205 | | Etotal =-10150.006 grad(E)=35.156 E(BOND)=2747.781 E(ANGL)=2162.477 | | E(DIHE)=1442.660 E(IMPR)=205.093 E(VDW )=516.148 E(ELEC)=-17268.651 | | E(HARM)=0.000 E(CDIH)=16.537 E(NCS )=0.000 E(NOE )=27.950 | | 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 1350 steps ----------------------- | E(kin)+E(total)=422.040 E(kin)=62.553 temperature=4.305 | | Etotal =397.586 grad(E)=0.475 E(BOND)=56.900 E(ANGL)=72.035 | | E(DIHE)=16.438 E(IMPR)=14.355 E(VDW )=220.358 E(ELEC)=517.032 | | E(HARM)=0.000 E(CDIH)=4.990 E(NCS )=0.000 E(NOE )=5.766 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2608.781 E(kin)=7277.373 temperature=500.806 | | Etotal =-9886.154 grad(E)=34.993 E(BOND)=2790.644 E(ANGL)=2082.018 | | E(DIHE)=1422.190 E(IMPR)=233.738 E(VDW )=348.289 E(ELEC)=-16798.161 | | E(HARM)=0.000 E(CDIH)=7.881 E(NCS )=0.000 E(NOE )=27.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2631.065 E(kin)=7268.015 temperature=500.162 | | Etotal =-9899.079 grad(E)=35.256 E(BOND)=2736.888 E(ANGL)=2157.158 | | E(DIHE)=1431.073 E(IMPR)=211.771 E(VDW )=342.153 E(ELEC)=-16817.923 | | E(HARM)=0.000 E(CDIH)=14.991 E(NCS )=0.000 E(NOE )=24.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.663 E(kin)=38.290 temperature=2.635 | | Etotal =41.028 grad(E)=0.186 E(BOND)=47.748 E(ANGL)=33.100 | | E(DIHE)=14.175 E(IMPR)=9.860 E(VDW )=17.230 E(ELEC)=35.953 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=7.620 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2886.437 E(kin)=7254.607 temperature=499.239 | | Etotal =-10141.044 grad(E)=35.160 E(BOND)=2747.392 E(ANGL)=2162.287 | | E(DIHE)=1442.246 E(IMPR)=205.331 E(VDW )=509.934 E(ELEC)=-17252.554 | | E(HARM)=0.000 E(CDIH)=16.481 E(NCS )=0.000 E(NOE )=27.838 | | 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 1400 steps ----------------------- | E(kin)+E(total)=417.365 E(kin)=61.905 temperature=4.260 | | Etotal =393.265 grad(E)=0.468 E(BOND)=56.635 E(ANGL)=71.020 | | E(DIHE)=16.504 E(IMPR)=14.273 E(VDW )=218.807 E(ELEC)=514.604 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=5.871 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2653.476 E(kin)=7270.918 temperature=500.361 | | Etotal =-9924.394 grad(E)=34.830 E(BOND)=2762.112 E(ANGL)=2172.919 | | E(DIHE)=1447.841 E(IMPR)=218.951 E(VDW )=416.527 E(ELEC)=-16986.851 | | E(HARM)=0.000 E(CDIH)=19.218 E(NCS )=0.000 E(NOE )=24.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2593.560 E(kin)=7270.538 temperature=500.335 | | Etotal =-9864.097 grad(E)=35.302 E(BOND)=2747.052 E(ANGL)=2172.580 | | E(DIHE)=1440.625 E(IMPR)=212.499 E(VDW )=413.067 E(ELEC)=-16888.948 | | E(HARM)=0.000 E(CDIH)=16.275 E(NCS )=0.000 E(NOE )=22.752 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.296 E(kin)=48.628 temperature=3.346 | | Etotal =54.237 grad(E)=0.277 E(BOND)=38.885 E(ANGL)=49.116 | | E(DIHE)=9.574 E(IMPR)=9.392 E(VDW )=19.553 E(ELEC)=58.662 | | E(HARM)=0.000 E(CDIH)=4.594 E(NCS )=0.000 E(NOE )=4.685 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2876.338 E(kin)=7255.156 temperature=499.277 | | Etotal =-10131.494 grad(E)=35.164 E(BOND)=2747.381 E(ANGL)=2162.642 | | E(DIHE)=1442.190 E(IMPR)=205.578 E(VDW )=506.593 E(ELEC)=-17240.016 | | E(HARM)=0.000 E(CDIH)=16.474 E(NCS )=0.000 E(NOE )=27.662 | | 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 1450 steps ----------------------- | E(kin)+E(total)=413.598 E(kin)=61.563 temperature=4.237 | | Etotal =389.845 grad(E)=0.463 E(BOND)=56.116 E(ANGL)=70.403 | | E(DIHE)=16.316 E(IMPR)=14.193 E(VDW )=215.758 E(ELEC)=510.104 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=5.907 | | 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 618713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2650.851 E(kin)=7302.255 temperature=502.518 | | Etotal =-9953.105 grad(E)=35.160 E(BOND)=2734.426 E(ANGL)=2162.097 | | E(DIHE)=1455.232 E(IMPR)=211.371 E(VDW )=533.314 E(ELEC)=-17092.966 | | E(HARM)=0.000 E(CDIH)=14.057 E(NCS )=0.000 E(NOE )=29.363 | | 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)=-2629.609 E(kin)=7266.927 temperature=500.087 | | Etotal =-9896.536 grad(E)=35.252 E(BOND)=2757.822 E(ANGL)=2151.652 | | E(DIHE)=1454.090 E(IMPR)=225.973 E(VDW )=479.010 E(ELEC)=-17002.713 | | E(HARM)=0.000 E(CDIH)=13.124 E(NCS )=0.000 E(NOE )=24.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.313 E(kin)=35.524 temperature=2.445 | | Etotal =40.019 grad(E)=0.221 E(BOND)=36.667 E(ANGL)=34.022 | | E(DIHE)=6.723 E(IMPR)=13.354 E(VDW )=49.048 E(ELEC)=65.765 | | E(HARM)=0.000 E(CDIH)=3.649 E(NCS )=0.000 E(NOE )=5.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2868.113 E(kin)=7255.549 temperature=499.304 | | Etotal =-10123.662 grad(E)=35.167 E(BOND)=2747.729 E(ANGL)=2162.276 | | E(DIHE)=1442.587 E(IMPR)=206.258 E(VDW )=505.674 E(ELEC)=-17232.106 | | E(HARM)=0.000 E(CDIH)=16.363 E(NCS )=0.000 E(NOE )=27.557 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=409.067 E(kin)=60.912 temperature=4.192 | | Etotal =385.675 grad(E)=0.458 E(BOND)=55.609 E(ANGL)=69.526 | | E(DIHE)=16.230 E(IMPR)=14.631 E(VDW )=212.378 E(ELEC)=503.480 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=5.907 | | 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 618929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2690.290 E(kin)=7185.310 temperature=494.470 | | Etotal =-9875.601 grad(E)=35.660 E(BOND)=2762.615 E(ANGL)=2222.203 | | E(DIHE)=1449.720 E(IMPR)=218.183 E(VDW )=434.143 E(ELEC)=-17017.064 | | E(HARM)=0.000 E(CDIH)=15.498 E(NCS )=0.000 E(NOE )=39.102 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2745.609 E(kin)=7268.691 temperature=500.208 | | Etotal =-10014.300 grad(E)=35.116 E(BOND)=2728.304 E(ANGL)=2161.658 | | E(DIHE)=1459.735 E(IMPR)=220.143 E(VDW )=442.936 E(ELEC)=-17067.676 | | E(HARM)=0.000 E(CDIH)=14.528 E(NCS )=0.000 E(NOE )=26.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.614 E(kin)=58.769 temperature=4.044 | | Etotal =63.933 grad(E)=0.300 E(BOND)=43.238 E(ANGL)=41.028 | | E(DIHE)=4.308 E(IMPR)=7.858 E(VDW )=23.942 E(ELEC)=33.017 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=4.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2864.162 E(kin)=7255.973 temperature=499.333 | | Etotal =-10120.134 grad(E)=35.166 E(BOND)=2747.102 E(ANGL)=2162.256 | | E(DIHE)=1443.140 E(IMPR)=206.706 E(VDW )=503.650 E(ELEC)=-17226.801 | | E(HARM)=0.000 E(CDIH)=16.303 E(NCS )=0.000 E(NOE )=27.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=403.063 E(kin)=60.888 temperature=4.190 | | Etotal =380.069 grad(E)=0.453 E(BOND)=55.360 E(ANGL)=68.791 | | E(DIHE)=16.270 E(IMPR)=14.669 E(VDW )=209.262 E(ELEC)=496.179 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=5.878 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2679.135 E(kin)=7240.252 temperature=498.251 | | Etotal =-9919.387 grad(E)=35.312 E(BOND)=2762.311 E(ANGL)=2121.687 | | E(DIHE)=1427.687 E(IMPR)=219.454 E(VDW )=298.154 E(ELEC)=-16784.379 | | E(HARM)=0.000 E(CDIH)=14.283 E(NCS )=0.000 E(NOE )=21.416 | | 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)=-2673.830 E(kin)=7266.217 temperature=500.038 | | Etotal =-9940.047 grad(E)=35.141 E(BOND)=2725.294 E(ANGL)=2148.660 | | E(DIHE)=1447.540 E(IMPR)=218.569 E(VDW )=369.266 E(ELEC)=-16894.380 | | E(HARM)=0.000 E(CDIH)=16.457 E(NCS )=0.000 E(NOE )=28.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.603 E(kin)=48.129 temperature=3.312 | | Etotal =48.257 grad(E)=0.226 E(BOND)=50.237 E(ANGL)=36.257 | | E(DIHE)=12.327 E(IMPR)=4.503 E(VDW )=47.088 E(ELEC)=80.502 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=5.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2858.214 E(kin)=7256.293 temperature=499.355 | | Etotal =-10114.507 grad(E)=35.165 E(BOND)=2746.420 E(ANGL)=2161.831 | | E(DIHE)=1443.278 E(IMPR)=207.077 E(VDW )=499.451 E(ELEC)=-17216.413 | | E(HARM)=0.000 E(CDIH)=16.308 E(NCS )=0.000 E(NOE )=27.541 | | 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 1600 steps ----------------------- | E(kin)+E(total)=398.107 E(kin)=60.556 temperature=4.167 | | Etotal =375.490 grad(E)=0.448 E(BOND)=55.337 E(ANGL)=68.052 | | E(DIHE)=16.179 E(IMPR)=14.606 E(VDW )=207.457 E(ELEC)=491.984 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=5.878 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2569.975 E(kin)=7185.160 temperature=494.460 | | Etotal =-9755.135 grad(E)=35.108 E(BOND)=2683.011 E(ANGL)=2229.762 | | E(DIHE)=1407.802 E(IMPR)=241.799 E(VDW )=346.510 E(ELEC)=-16687.040 | | E(HARM)=0.000 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=16.860 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2581.597 E(kin)=7249.491 temperature=498.887 | | Etotal =-9831.088 grad(E)=35.228 E(BOND)=2744.589 E(ANGL)=2192.432 | | E(DIHE)=1417.026 E(IMPR)=225.524 E(VDW )=356.409 E(ELEC)=-16806.697 | | E(HARM)=0.000 E(CDIH)=14.218 E(NCS )=0.000 E(NOE )=25.409 | | 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 50 steps ----------------------- | E(kin)+E(total)=56.722 E(kin)=63.339 temperature=4.359 | | Etotal =73.505 grad(E)=0.308 E(BOND)=54.603 E(ANGL)=41.462 | | E(DIHE)=10.142 E(IMPR)=12.070 E(VDW )=26.709 E(ELEC)=37.669 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=4.724 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2849.831 E(kin)=7256.087 temperature=499.341 | | Etotal =-10105.918 grad(E)=35.167 E(BOND)=2746.365 E(ANGL)=2162.758 | | E(DIHE)=1442.482 E(IMPR)=207.636 E(VDW )=495.116 E(ELEC)=-17203.998 | | E(HARM)=0.000 E(CDIH)=16.245 E(NCS )=0.000 E(NOE )=27.477 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=395.010 E(kin)=60.654 temperature=4.174 | | Etotal =373.155 grad(E)=0.445 E(BOND)=55.316 E(ANGL)=67.604 | | E(DIHE)=16.649 E(IMPR)=14.876 E(VDW )=205.808 E(ELEC)=489.580 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=5.858 | | 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 618441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2552.798 E(kin)=7255.740 temperature=499.317 | | Etotal =-9808.538 grad(E)=35.118 E(BOND)=2790.750 E(ANGL)=2130.291 | | E(DIHE)=1435.210 E(IMPR)=211.269 E(VDW )=405.348 E(ELEC)=-16827.716 | | E(HARM)=0.000 E(CDIH)=16.205 E(NCS )=0.000 E(NOE )=30.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2483.573 E(kin)=7266.034 temperature=500.025 | | Etotal =-9749.607 grad(E)=35.345 E(BOND)=2749.517 E(ANGL)=2195.454 | | E(DIHE)=1435.053 E(IMPR)=222.844 E(VDW )=337.055 E(ELEC)=-16724.175 | | E(HARM)=0.000 E(CDIH)=15.818 E(NCS )=0.000 E(NOE )=18.827 | | 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)=32.758 E(kin)=62.463 temperature=4.299 | | Etotal =66.201 grad(E)=0.322 E(BOND)=49.783 E(ANGL)=55.162 | | E(DIHE)=7.276 E(IMPR)=9.536 E(VDW )=44.412 E(ELEC)=61.346 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=5.885 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2839.059 E(kin)=7256.379 temperature=499.361 | | Etotal =-10095.438 grad(E)=35.172 E(BOND)=2746.458 E(ANGL)=2163.720 | | E(DIHE)=1442.264 E(IMPR)=208.083 E(VDW )=490.467 E(ELEC)=-17189.885 | | E(HARM)=0.000 E(CDIH)=16.232 E(NCS )=0.000 E(NOE )=27.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=394.087 E(kin)=60.731 temperature=4.179 | | Etotal =372.696 grad(E)=0.443 E(BOND)=55.164 E(ANGL)=67.497 | | E(DIHE)=16.498 E(IMPR)=14.969 E(VDW )=204.652 E(ELEC)=489.206 | | E(HARM)=0.000 E(CDIH)=4.939 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 | ------------------------------------------------------------------------------- NBONDS: found 618411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2690.007 E(kin)=7337.033 temperature=504.911 | | Etotal =-10027.040 grad(E)=34.466 E(BOND)=2624.048 E(ANGL)=2150.045 | | E(DIHE)=1433.544 E(IMPR)=222.015 E(VDW )=450.234 E(ELEC)=-16955.455 | | E(HARM)=0.000 E(CDIH)=23.114 E(NCS )=0.000 E(NOE )=25.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2629.476 E(kin)=7283.398 temperature=501.220 | | Etotal =-9912.874 grad(E)=35.141 E(BOND)=2726.353 E(ANGL)=2144.128 | | E(DIHE)=1439.481 E(IMPR)=216.472 E(VDW )=410.962 E(ELEC)=-16895.376 | | E(HARM)=0.000 E(CDIH)=17.460 E(NCS )=0.000 E(NOE )=27.645 | | 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)=54.828 E(kin)=64.259 temperature=4.422 | | Etotal =79.035 grad(E)=0.307 E(BOND)=49.982 E(ANGL)=47.541 | | E(DIHE)=7.324 E(IMPR)=5.861 E(VDW )=21.397 E(ELEC)=54.461 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=6.582 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2833.071 E(kin)=7257.151 temperature=499.414 | | Etotal =-10090.222 grad(E)=35.171 E(BOND)=2745.883 E(ANGL)=2163.160 | | E(DIHE)=1442.184 E(IMPR)=208.323 E(VDW )=488.196 E(ELEC)=-17181.471 | | E(HARM)=0.000 E(CDIH)=16.267 E(NCS )=0.000 E(NOE )=27.235 | | 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 1750 steps ----------------------- | E(kin)+E(total)=390.093 E(kin)=61.001 temperature=4.198 | | Etotal =368.832 grad(E)=0.439 E(BOND)=55.125 E(ANGL)=67.089 | | E(DIHE)=16.314 E(IMPR)=14.852 E(VDW )=202.174 E(ELEC)=484.744 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=6.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2777.501 E(kin)=7228.659 temperature=497.453 | | Etotal =-10006.160 grad(E)=35.266 E(BOND)=2772.003 E(ANGL)=2144.419 | | E(DIHE)=1433.761 E(IMPR)=218.162 E(VDW )=465.689 E(ELEC)=-17079.249 | | E(HARM)=0.000 E(CDIH)=11.517 E(NCS )=0.000 E(NOE )=27.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2704.500 E(kin)=7276.710 temperature=500.760 | | Etotal =-9981.210 grad(E)=35.037 E(BOND)=2729.654 E(ANGL)=2152.626 | | E(DIHE)=1430.768 E(IMPR)=222.557 E(VDW )=481.381 E(ELEC)=-17039.953 | | E(HARM)=0.000 E(CDIH)=16.402 E(NCS )=0.000 E(NOE )=25.355 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.456 E(kin)=55.246 temperature=3.802 | | Etotal =67.206 grad(E)=0.207 E(BOND)=52.495 E(ANGL)=45.449 | | E(DIHE)=9.819 E(IMPR)=8.455 E(VDW )=22.042 E(ELEC)=70.726 | | E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=2.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2829.500 E(kin)=7257.694 temperature=499.451 | | Etotal =-10087.194 grad(E)=35.168 E(BOND)=2745.432 E(ANGL)=2162.868 | | E(DIHE)=1441.867 E(IMPR)=208.718 E(VDW )=488.006 E(ELEC)=-17177.540 | | E(HARM)=0.000 E(CDIH)=16.271 E(NCS )=0.000 E(NOE )=27.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=385.264 E(kin)=60.933 temperature=4.193 | | Etotal =364.287 grad(E)=0.435 E(BOND)=55.118 E(ANGL)=66.605 | | E(DIHE)=16.277 E(IMPR)=14.897 E(VDW )=199.383 E(ELEC)=478.675 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=5.994 | | 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 619162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2673.370 E(kin)=7319.968 temperature=503.737 | | Etotal =-9993.338 grad(E)=34.693 E(BOND)=2641.535 E(ANGL)=2163.429 | | E(DIHE)=1433.793 E(IMPR)=212.148 E(VDW )=273.584 E(ELEC)=-16759.024 | | E(HARM)=0.000 E(CDIH)=13.301 E(NCS )=0.000 E(NOE )=27.895 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2710.616 E(kin)=7253.825 temperature=499.185 | | Etotal =-9964.441 grad(E)=35.028 E(BOND)=2705.225 E(ANGL)=2130.058 | | E(DIHE)=1434.215 E(IMPR)=212.868 E(VDW )=377.164 E(ELEC)=-16872.015 | | E(HARM)=0.000 E(CDIH)=17.775 E(NCS )=0.000 E(NOE )=30.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.986 E(kin)=51.507 temperature=3.545 | | Etotal =64.921 grad(E)=0.263 E(BOND)=61.896 E(ANGL)=31.118 | | E(DIHE)=4.596 E(IMPR)=5.773 E(VDW )=75.956 E(ELEC)=117.567 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=5.946 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2826.287 E(kin)=7257.590 temperature=499.444 | | Etotal =-10083.876 grad(E)=35.164 E(BOND)=2744.346 E(ANGL)=2161.981 | | E(DIHE)=1441.660 E(IMPR)=208.830 E(VDW )=485.011 E(ELEC)=-17169.282 | | E(HARM)=0.000 E(CDIH)=16.312 E(NCS )=0.000 E(NOE )=27.266 | | 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 1850 steps ----------------------- | E(kin)+E(total)=380.596 E(kin)=60.701 temperature=4.177 | | Etotal =360.039 grad(E)=0.432 E(BOND)=55.695 E(ANGL)=66.113 | | E(DIHE)=16.122 E(IMPR)=14.740 E(VDW )=197.884 E(ELEC)=475.147 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=6.013 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2622.114 E(kin)=7158.745 temperature=492.642 | | Etotal =-9780.859 grad(E)=35.436 E(BOND)=2740.399 E(ANGL)=2155.755 | | E(DIHE)=1436.916 E(IMPR)=213.935 E(VDW )=384.637 E(ELEC)=-16759.719 | | E(HARM)=0.000 E(CDIH)=21.459 E(NCS )=0.000 E(NOE )=25.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2649.840 E(kin)=7255.765 temperature=499.319 | | Etotal =-9905.605 grad(E)=35.174 E(BOND)=2733.596 E(ANGL)=2162.176 | | E(DIHE)=1436.782 E(IMPR)=216.305 E(VDW )=321.325 E(ELEC)=-16820.059 | | E(HARM)=0.000 E(CDIH)=17.013 E(NCS )=0.000 E(NOE )=27.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.340 E(kin)=50.682 temperature=3.488 | | Etotal =56.003 grad(E)=0.191 E(BOND)=48.708 E(ANGL)=37.418 | | E(DIHE)=7.588 E(IMPR)=7.991 E(VDW )=27.603 E(ELEC)=45.269 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=4.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2821.643 E(kin)=7257.542 temperature=499.441 | | Etotal =-10079.185 grad(E)=35.164 E(BOND)=2744.063 E(ANGL)=2161.986 | | E(DIHE)=1441.532 E(IMPR)=209.027 E(VDW )=480.703 E(ELEC)=-17160.092 | | E(HARM)=0.000 E(CDIH)=16.330 E(NCS )=0.000 E(NOE )=27.266 | | 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 1900 steps ----------------------- | E(kin)+E(total)=376.644 E(kin)=60.459 temperature=4.161 | | Etotal =356.530 grad(E)=0.427 E(BOND)=55.549 E(ANGL)=65.519 | | E(DIHE)=15.975 E(IMPR)=14.652 E(VDW )=197.064 E(ELEC)=472.231 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=5.973 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2665.563 E(kin)=7268.819 temperature=500.217 | | Etotal =-9934.383 grad(E)=35.217 E(BOND)=2707.590 E(ANGL)=2159.153 | | E(DIHE)=1430.933 E(IMPR)=211.577 E(VDW )=467.150 E(ELEC)=-16963.324 | | E(HARM)=0.000 E(CDIH)=23.094 E(NCS )=0.000 E(NOE )=29.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2597.335 E(kin)=7273.326 temperature=500.527 | | Etotal =-9870.660 grad(E)=35.292 E(BOND)=2727.706 E(ANGL)=2140.402 | | E(DIHE)=1439.277 E(IMPR)=214.991 E(VDW )=423.365 E(ELEC)=-16861.433 | | E(HARM)=0.000 E(CDIH)=19.134 E(NCS )=0.000 E(NOE )=25.898 | | 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 50 steps ----------------------- | E(kin)+E(total)=48.803 E(kin)=49.292 temperature=3.392 | | Etotal =70.081 grad(E)=0.228 E(BOND)=49.450 E(ANGL)=39.222 | | E(DIHE)=6.357 E(IMPR)=6.050 E(VDW )=49.770 E(ELEC)=79.982 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=6.758 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2815.892 E(kin)=7257.947 temperature=499.469 | | Etotal =-10073.838 grad(E)=35.167 E(BOND)=2743.644 E(ANGL)=2161.433 | | E(DIHE)=1441.474 E(IMPR)=209.180 E(VDW )=479.233 E(ELEC)=-17152.434 | | E(HARM)=0.000 E(CDIH)=16.402 E(NCS )=0.000 E(NOE )=27.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=373.552 E(kin)=60.250 temperature=4.146 | | Etotal =353.648 grad(E)=0.424 E(BOND)=55.461 E(ANGL)=65.067 | | E(DIHE)=15.805 E(IMPR)=14.526 E(VDW )=194.895 E(ELEC)=468.697 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=5.998 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2647.877 E(kin)=7287.748 temperature=501.520 | | Etotal =-9935.625 grad(E)=34.969 E(BOND)=2653.755 E(ANGL)=2135.172 | | E(DIHE)=1436.925 E(IMPR)=210.971 E(VDW )=429.059 E(ELEC)=-16841.433 | | E(HARM)=0.000 E(CDIH)=14.895 E(NCS )=0.000 E(NOE )=25.032 | | 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)=-2673.759 E(kin)=7263.301 temperature=499.837 | | Etotal =-9937.061 grad(E)=35.225 E(BOND)=2719.941 E(ANGL)=2118.999 | | E(DIHE)=1442.327 E(IMPR)=212.200 E(VDW )=466.451 E(ELEC)=-16943.147 | | E(HARM)=0.000 E(CDIH)=19.424 E(NCS )=0.000 E(NOE )=26.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.304 E(kin)=42.659 temperature=2.936 | | Etotal =42.784 grad(E)=0.177 E(BOND)=48.388 E(ANGL)=31.267 | | E(DIHE)=6.089 E(IMPR)=4.132 E(VDW )=28.454 E(ELEC)=61.489 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=3.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2812.338 E(kin)=7258.080 temperature=499.478 | | Etotal =-10070.419 grad(E)=35.169 E(BOND)=2743.051 E(ANGL)=2160.372 | | E(DIHE)=1441.495 E(IMPR)=209.255 E(VDW )=478.913 E(ELEC)=-17147.202 | | E(HARM)=0.000 E(CDIH)=16.478 E(NCS )=0.000 E(NOE )=27.218 | | 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 2000 steps ----------------------- | E(kin)+E(total)=369.528 E(kin)=59.880 temperature=4.121 | | Etotal =349.917 grad(E)=0.420 E(BOND)=55.419 E(ANGL)=64.778 | | E(DIHE)=15.637 E(IMPR)=14.366 E(VDW )=192.507 E(ELEC)=464.055 | | E(HARM)=0.000 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=5.943 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4875 SELRPN: 0 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 velocity [A/ps] : -0.05020 -0.04431 -0.01942 ang. mom. [amu A/ps] : 35366.20885 -12667.31167-139671.67860 kin. ener. [Kcal/mol] : 1.41574 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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 12595 exclusions, 4287 interactions(1-4) and 8308 GB exclusions NBONDS: found 621397 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)=-209.147 E(kin)=7360.082 temperature=506.497 | | Etotal =-7569.229 grad(E)=45.021 E(BOND)=3919.005 E(ANGL)=2193.979 | | E(DIHE)=2394.875 E(IMPR)=295.360 E(VDW )=429.059 E(ELEC)=-16841.433 | | E(HARM)=0.000 E(CDIH)=14.895 E(NCS )=0.000 E(NOE )=25.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1551.850 E(kin)=7323.271 temperature=503.964 | | Etotal =-8875.121 grad(E)=38.940 E(BOND)=2739.337 E(ANGL)=2114.365 | | E(DIHE)=2274.326 E(IMPR)=252.462 E(VDW )=422.036 E(ELEC)=-16736.185 | | E(HARM)=0.000 E(CDIH)=27.149 E(NCS )=0.000 E(NOE )=31.390 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1270.831 E(kin)=7419.077 temperature=510.557 | | Etotal =-8689.909 grad(E)=39.765 E(BOND)=2891.800 E(ANGL)=2126.967 | | E(DIHE)=2319.266 E(IMPR)=265.862 E(VDW )=415.129 E(ELEC)=-16763.313 | | E(HARM)=0.000 E(CDIH)=25.394 E(NCS )=0.000 E(NOE )=28.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=331.987 E(kin)=221.292 temperature=15.229 | | Etotal =197.679 grad(E)=1.092 E(BOND)=137.412 E(ANGL)=75.676 | | E(DIHE)=33.889 E(IMPR)=10.713 E(VDW )=52.229 E(ELEC)=56.360 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=4.122 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1600.073 E(kin)=7262.061 temperature=499.752 | | Etotal =-8862.134 grad(E)=39.318 E(BOND)=2835.824 E(ANGL)=2068.652 | | E(DIHE)=2289.513 E(IMPR)=271.594 E(VDW )=345.571 E(ELEC)=-16736.537 | | E(HARM)=0.000 E(CDIH)=28.868 E(NCS )=0.000 E(NOE )=34.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1592.763 E(kin)=7273.196 temperature=500.518 | | Etotal =-8865.959 grad(E)=39.200 E(BOND)=2817.740 E(ANGL)=2097.517 | | E(DIHE)=2291.106 E(IMPR)=265.944 E(VDW )=364.276 E(ELEC)=-16752.826 | | E(HARM)=0.000 E(CDIH)=19.869 E(NCS )=0.000 E(NOE )=30.416 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.166 E(kin)=69.534 temperature=4.785 | | Etotal =73.528 grad(E)=0.414 E(BOND)=57.904 E(ANGL)=31.584 | | E(DIHE)=6.911 E(IMPR)=3.799 E(VDW )=35.982 E(ELEC)=33.170 | | E(HARM)=0.000 E(CDIH)=5.616 E(NCS )=0.000 E(NOE )=5.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1431.797 E(kin)=7346.137 temperature=505.538 | | Etotal =-8777.934 grad(E)=39.483 E(BOND)=2854.770 E(ANGL)=2112.242 | | E(DIHE)=2305.186 E(IMPR)=265.903 E(VDW )=389.702 E(ELEC)=-16758.070 | | E(HARM)=0.000 E(CDIH)=22.631 E(NCS )=0.000 E(NOE )=29.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=285.659 E(kin)=179.508 temperature=12.353 | | Etotal =173.177 grad(E)=0.872 E(BOND)=111.753 E(ANGL)=59.825 | | E(DIHE)=28.220 E(IMPR)=8.037 E(VDW )=51.554 E(ELEC)=46.538 | | E(HARM)=0.000 E(CDIH)=6.795 E(NCS )=0.000 E(NOE )=4.686 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1611.800 E(kin)=7398.225 temperature=509.122 | | Etotal =-9010.025 grad(E)=38.733 E(BOND)=2806.200 E(ANGL)=2027.363 | | E(DIHE)=2281.072 E(IMPR)=256.967 E(VDW )=517.292 E(ELEC)=-16952.177 | | E(HARM)=0.000 E(CDIH)=19.662 E(NCS )=0.000 E(NOE )=33.595 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1619.471 E(kin)=7269.394 temperature=500.256 | | Etotal =-8888.865 grad(E)=39.071 E(BOND)=2797.874 E(ANGL)=2112.279 | | E(DIHE)=2274.465 E(IMPR)=266.340 E(VDW )=450.475 E(ELEC)=-16836.481 | | E(HARM)=0.000 E(CDIH)=18.728 E(NCS )=0.000 E(NOE )=27.455 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.799 E(kin)=66.420 temperature=4.571 | | Etotal =66.741 grad(E)=0.354 E(BOND)=67.012 E(ANGL)=34.805 | | E(DIHE)=9.770 E(IMPR)=9.210 E(VDW )=63.658 E(ELEC)=64.906 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=3.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1494.355 E(kin)=7320.556 temperature=503.777 | | Etotal =-8814.911 grad(E)=39.345 E(BOND)=2835.805 E(ANGL)=2112.254 | | E(DIHE)=2294.946 E(IMPR)=266.049 E(VDW )=409.960 E(ELEC)=-16784.207 | | E(HARM)=0.000 E(CDIH)=21.330 E(NCS )=0.000 E(NOE )=28.952 | | 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 150 steps ----------------------- | E(kin)+E(total)=249.744 E(kin)=155.760 temperature=10.719 | | Etotal =155.605 grad(E)=0.766 E(BOND)=102.674 E(ANGL)=52.819 | | E(DIHE)=27.793 E(IMPR)=8.449 E(VDW )=62.796 E(ELEC)=64.919 | | E(HARM)=0.000 E(CDIH)=6.606 E(NCS )=0.000 E(NOE )=4.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1703.363 E(kin)=7288.284 temperature=501.556 | | Etotal =-8991.646 grad(E)=39.024 E(BOND)=2791.917 E(ANGL)=2090.206 | | E(DIHE)=2259.685 E(IMPR)=254.729 E(VDW )=470.437 E(ELEC)=-16901.534 | | E(HARM)=0.000 E(CDIH)=17.150 E(NCS )=0.000 E(NOE )=25.764 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1694.989 E(kin)=7275.857 temperature=500.701 | | Etotal =-8970.847 grad(E)=38.948 E(BOND)=2779.559 E(ANGL)=2069.193 | | E(DIHE)=2280.178 E(IMPR)=262.017 E(VDW )=508.951 E(ELEC)=-16918.673 | | E(HARM)=0.000 E(CDIH)=18.831 E(NCS )=0.000 E(NOE )=29.096 | | 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)=30.087 E(kin)=56.991 temperature=3.922 | | Etotal =57.866 grad(E)=0.298 E(BOND)=57.443 E(ANGL)=47.229 | | E(DIHE)=11.161 E(IMPR)=7.746 E(VDW )=23.282 E(ELEC)=31.528 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=2.720 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1544.514 E(kin)=7309.381 temperature=503.008 | | Etotal =-8853.895 grad(E)=39.246 E(BOND)=2821.743 E(ANGL)=2101.489 | | E(DIHE)=2291.254 E(IMPR)=265.041 E(VDW )=434.708 E(ELEC)=-16817.823 | | E(HARM)=0.000 E(CDIH)=20.705 E(NCS )=0.000 E(NOE )=28.988 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=233.566 E(kin)=139.221 temperature=9.581 | | Etotal =153.480 grad(E)=0.701 E(BOND)=96.564 E(ANGL)=54.751 | | E(DIHE)=25.522 E(IMPR)=8.461 E(VDW )=70.217 E(ELEC)=82.459 | | E(HARM)=0.000 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=4.168 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 velocity [A/ps] : -0.02416 -0.03695 0.02343 ang. mom. [amu A/ps] : 129607.93555 27164.15645 140060.79884 kin. ener. [Kcal/mol] : 0.72773 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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)=-2010.951 E(kin)=6882.887 temperature=473.658 | | Etotal =-8893.837 grad(E)=38.319 E(BOND)=2729.469 E(ANGL)=2148.571 | | E(DIHE)=2259.685 E(IMPR)=356.621 E(VDW )=470.437 E(ELEC)=-16901.534 | | E(HARM)=0.000 E(CDIH)=17.150 E(NCS )=0.000 E(NOE )=25.764 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2350.853 E(kin)=6959.007 temperature=478.897 | | Etotal =-9309.860 grad(E)=36.148 E(BOND)=2406.636 E(ANGL)=1990.914 | | E(DIHE)=2265.049 E(IMPR)=291.923 E(VDW )=494.899 E(ELEC)=-16808.353 | | E(HARM)=0.000 E(CDIH)=16.143 E(NCS )=0.000 E(NOE )=32.930 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2280.559 E(kin)=6941.309 temperature=477.679 | | Etotal =-9221.868 grad(E)=36.789 E(BOND)=2476.695 E(ANGL)=2029.117 | | E(DIHE)=2257.594 E(IMPR)=300.192 E(VDW )=521.419 E(ELEC)=-16863.909 | | E(HARM)=0.000 E(CDIH)=22.047 E(NCS )=0.000 E(NOE )=34.976 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.566 E(kin)=83.174 temperature=5.724 | | Etotal =55.671 grad(E)=0.316 E(BOND)=57.725 E(ANGL)=44.534 | | E(DIHE)=7.037 E(IMPR)=17.983 E(VDW )=26.084 E(ELEC)=52.855 | | E(HARM)=0.000 E(CDIH)=3.910 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 | ------------------------------------------------------------------------------- NBONDS: found 619483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2334.351 E(kin)=6906.507 temperature=475.284 | | Etotal =-9240.858 grad(E)=36.656 E(BOND)=2419.619 E(ANGL)=1959.101 | | E(DIHE)=2254.317 E(IMPR)=313.248 E(VDW )=373.492 E(ELEC)=-16619.232 | | E(HARM)=0.000 E(CDIH)=29.058 E(NCS )=0.000 E(NOE )=29.539 | | 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)=-2322.836 E(kin)=6901.061 temperature=474.909 | | Etotal =-9223.896 grad(E)=36.753 E(BOND)=2467.112 E(ANGL)=2011.168 | | E(DIHE)=2264.573 E(IMPR)=304.032 E(VDW )=415.074 E(ELEC)=-16732.452 | | E(HARM)=0.000 E(CDIH)=18.842 E(NCS )=0.000 E(NOE )=27.756 | | 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)=31.346 E(kin)=40.289 temperature=2.773 | | Etotal =47.555 grad(E)=0.190 E(BOND)=40.263 E(ANGL)=29.840 | | E(DIHE)=7.982 E(IMPR)=14.036 E(VDW )=56.392 E(ELEC)=91.143 | | E(HARM)=0.000 E(CDIH)=5.250 E(NCS )=0.000 E(NOE )=7.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2301.697 E(kin)=6921.185 temperature=476.294 | | Etotal =-9222.882 grad(E)=36.771 E(BOND)=2471.903 E(ANGL)=2020.143 | | E(DIHE)=2261.083 E(IMPR)=302.112 E(VDW )=468.247 E(ELEC)=-16798.180 | | E(HARM)=0.000 E(CDIH)=20.444 E(NCS )=0.000 E(NOE )=31.366 | | 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 100 steps ----------------------- | E(kin)+E(total)=59.758 E(kin)=68.378 temperature=4.706 | | Etotal =51.782 grad(E)=0.261 E(BOND)=49.996 E(ANGL)=38.954 | | E(DIHE)=8.294 E(IMPR)=16.244 E(VDW )=68.975 E(ELEC)=99.351 | | E(HARM)=0.000 E(CDIH)=4.899 E(NCS )=0.000 E(NOE )=8.376 | | 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 618195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2296.557 E(kin)=6920.878 temperature=476.273 | | Etotal =-9217.435 grad(E)=36.624 E(BOND)=2394.069 E(ANGL)=1994.215 | | E(DIHE)=2267.116 E(IMPR)=281.793 E(VDW )=425.930 E(ELEC)=-16639.250 | | E(HARM)=0.000 E(CDIH)=24.423 E(NCS )=0.000 E(NOE )=34.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2266.708 E(kin)=6898.145 temperature=474.708 | | Etotal =-9164.852 grad(E)=36.748 E(BOND)=2467.253 E(ANGL)=2001.892 | | E(DIHE)=2262.392 E(IMPR)=298.376 E(VDW )=410.936 E(ELEC)=-16655.950 | | E(HARM)=0.000 E(CDIH)=18.819 E(NCS )=0.000 E(NOE )=31.428 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.236 E(kin)=49.715 temperature=3.421 | | Etotal =48.576 grad(E)=0.178 E(BOND)=42.158 E(ANGL)=40.012 | | E(DIHE)=9.721 E(IMPR)=12.875 E(VDW )=19.830 E(ELEC)=31.155 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=6.562 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2290.034 E(kin)=6913.505 temperature=475.765 | | Etotal =-9203.539 grad(E)=36.763 E(BOND)=2470.353 E(ANGL)=2014.059 | | E(DIHE)=2261.520 E(IMPR)=300.867 E(VDW )=449.143 E(ELEC)=-16750.770 | | E(HARM)=0.000 E(CDIH)=19.902 E(NCS )=0.000 E(NOE )=31.386 | | 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 150 steps ----------------------- | E(kin)+E(total)=54.200 E(kin)=63.709 temperature=4.384 | | Etotal =57.641 grad(E)=0.237 E(BOND)=47.578 E(ANGL)=40.240 | | E(DIHE)=8.817 E(IMPR)=15.306 E(VDW )=63.503 E(ELEC)=106.768 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=7.818 | | 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 616512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2257.386 E(kin)=6885.390 temperature=473.831 | | Etotal =-9142.776 grad(E)=36.938 E(BOND)=2413.651 E(ANGL)=2035.947 | | E(DIHE)=2256.288 E(IMPR)=285.634 E(VDW )=333.466 E(ELEC)=-16513.800 | | E(HARM)=0.000 E(CDIH)=25.435 E(NCS )=0.000 E(NOE )=20.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2287.625 E(kin)=6897.396 temperature=474.657 | | Etotal =-9185.020 grad(E)=36.679 E(BOND)=2452.627 E(ANGL)=1998.642 | | E(DIHE)=2254.127 E(IMPR)=290.075 E(VDW )=359.759 E(ELEC)=-16589.280 | | E(HARM)=0.000 E(CDIH)=18.587 E(NCS )=0.000 E(NOE )=30.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.064 E(kin)=41.327 temperature=2.844 | | Etotal =45.418 grad(E)=0.197 E(BOND)=34.179 E(ANGL)=35.685 | | E(DIHE)=7.812 E(IMPR)=4.326 E(VDW )=25.083 E(ELEC)=64.094 | | E(HARM)=0.000 E(CDIH)=6.484 E(NCS )=0.000 E(NOE )=5.131 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2289.432 E(kin)=6909.478 temperature=475.488 | | Etotal =-9198.909 grad(E)=36.742 E(BOND)=2465.922 E(ANGL)=2010.205 | | E(DIHE)=2259.672 E(IMPR)=298.169 E(VDW )=426.797 E(ELEC)=-16710.398 | | E(HARM)=0.000 E(CDIH)=19.574 E(NCS )=0.000 E(NOE )=31.150 | | 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 200 steps ----------------------- | E(kin)+E(total)=48.346 E(kin)=59.328 temperature=4.083 | | Etotal =55.424 grad(E)=0.231 E(BOND)=45.263 E(ANGL)=39.716 | | E(DIHE)=9.155 E(IMPR)=14.221 E(VDW )=68.409 E(ELEC)=120.276 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=7.252 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 velocity [A/ps] : -0.00270 0.03354 -0.04827 ang. mom. [amu A/ps] : 88587.94362 313596.61765 -34991.80031 kin. ener. [Kcal/mol] : 1.00847 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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)=-2568.862 E(kin)=6453.969 temperature=444.142 | | Etotal =-9022.831 grad(E)=36.458 E(BOND)=2365.793 E(ANGL)=2089.496 | | E(DIHE)=2256.288 E(IMPR)=399.888 E(VDW )=333.466 E(ELEC)=-16513.800 | | E(HARM)=0.000 E(CDIH)=25.435 E(NCS )=0.000 E(NOE )=20.603 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2948.384 E(kin)=6553.306 temperature=450.978 | | Etotal =-9501.691 grad(E)=34.624 E(BOND)=2232.235 E(ANGL)=1922.615 | | E(DIHE)=2256.270 E(IMPR)=306.539 E(VDW )=390.143 E(ELEC)=-16647.816 | | E(HARM)=0.000 E(CDIH)=14.234 E(NCS )=0.000 E(NOE )=24.090 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2811.990 E(kin)=6585.515 temperature=453.194 | | Etotal =-9397.505 grad(E)=34.658 E(BOND)=2218.254 E(ANGL)=1905.553 | | E(DIHE)=2253.773 E(IMPR)=347.266 E(VDW )=352.488 E(ELEC)=-16520.524 | | E(HARM)=0.000 E(CDIH)=17.262 E(NCS )=0.000 E(NOE )=28.423 | | 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 50 steps ----------------------- | E(kin)+E(total)=85.719 E(kin)=73.696 temperature=5.072 | | Etotal =88.455 grad(E)=0.546 E(BOND)=48.555 E(ANGL)=46.312 | | E(DIHE)=4.454 E(IMPR)=23.693 E(VDW )=18.616 E(ELEC)=50.215 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=5.300 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2988.513 E(kin)=6547.811 temperature=450.599 | | Etotal =-9536.324 grad(E)=34.511 E(BOND)=2226.557 E(ANGL)=1862.590 | | E(DIHE)=2250.121 E(IMPR)=328.966 E(VDW )=359.409 E(ELEC)=-16607.730 | | E(HARM)=0.000 E(CDIH)=22.289 E(NCS )=0.000 E(NOE )=21.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2995.156 E(kin)=6542.934 temperature=450.264 | | Etotal =-9538.089 grad(E)=34.488 E(BOND)=2207.461 E(ANGL)=1889.925 | | E(DIHE)=2255.683 E(IMPR)=319.312 E(VDW )=333.316 E(ELEC)=-16594.159 | | E(HARM)=0.000 E(CDIH)=16.931 E(NCS )=0.000 E(NOE )=33.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.702 E(kin)=36.770 temperature=2.530 | | Etotal =36.542 grad(E)=0.151 E(BOND)=28.099 E(ANGL)=37.093 | | E(DIHE)=11.981 E(IMPR)=9.518 E(VDW )=42.954 E(ELEC)=39.436 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=6.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2903.573 E(kin)=6564.224 temperature=451.729 | | Etotal =-9467.797 grad(E)=34.573 E(BOND)=2212.857 E(ANGL)=1897.739 | | E(DIHE)=2254.728 E(IMPR)=333.289 E(VDW )=342.902 E(ELEC)=-16557.341 | | E(HARM)=0.000 E(CDIH)=17.097 E(NCS )=0.000 E(NOE )=30.932 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.795 E(kin)=62.007 temperature=4.267 | | Etotal =97.575 grad(E)=0.409 E(BOND)=40.033 E(ANGL)=42.678 | | E(DIHE)=9.088 E(IMPR)=22.833 E(VDW )=34.463 E(ELEC)=58.257 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=6.309 | | 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 614963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3006.175 E(kin)=6536.212 temperature=449.801 | | Etotal =-9542.387 grad(E)=34.459 E(BOND)=2215.719 E(ANGL)=1961.190 | | E(DIHE)=2267.428 E(IMPR)=296.180 E(VDW )=330.446 E(ELEC)=-16653.069 | | E(HARM)=0.000 E(CDIH)=13.486 E(NCS )=0.000 E(NOE )=26.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3009.732 E(kin)=6541.484 temperature=450.164 | | Etotal =-9551.216 grad(E)=34.448 E(BOND)=2206.982 E(ANGL)=1881.719 | | E(DIHE)=2266.632 E(IMPR)=315.518 E(VDW )=338.131 E(ELEC)=-16605.629 | | E(HARM)=0.000 E(CDIH)=17.055 E(NCS )=0.000 E(NOE )=28.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.778 E(kin)=31.435 temperature=2.163 | | Etotal =36.121 grad(E)=0.190 E(BOND)=31.698 E(ANGL)=37.761 | | E(DIHE)=8.828 E(IMPR)=13.889 E(VDW )=25.641 E(ELEC)=39.287 | | E(HARM)=0.000 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=3.121 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2938.959 E(kin)=6556.644 temperature=451.207 | | Etotal =-9495.603 grad(E)=34.531 E(BOND)=2210.899 E(ANGL)=1892.399 | | E(DIHE)=2258.696 E(IMPR)=327.366 E(VDW )=341.312 E(ELEC)=-16573.437 | | E(HARM)=0.000 E(CDIH)=17.083 E(NCS )=0.000 E(NOE )=30.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=104.217 E(kin)=54.841 temperature=3.774 | | Etotal =91.261 grad(E)=0.357 E(BOND)=37.564 E(ANGL)=41.792 | | E(DIHE)=10.608 E(IMPR)=21.956 E(VDW )=31.875 E(ELEC)=57.404 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=5.589 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2941.398 E(kin)=6490.737 temperature=446.672 | | Etotal =-9432.135 grad(E)=35.057 E(BOND)=2218.334 E(ANGL)=1986.943 | | E(DIHE)=2262.545 E(IMPR)=330.174 E(VDW )=365.447 E(ELEC)=-16645.457 | | E(HARM)=0.000 E(CDIH)=26.256 E(NCS )=0.000 E(NOE )=23.623 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2957.900 E(kin)=6531.663 temperature=449.488 | | Etotal =-9489.562 grad(E)=34.466 E(BOND)=2209.240 E(ANGL)=1925.043 | | E(DIHE)=2255.406 E(IMPR)=322.843 E(VDW )=389.059 E(ELEC)=-16640.648 | | E(HARM)=0.000 E(CDIH)=16.674 E(NCS )=0.000 E(NOE )=32.820 | | 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)=35.479 E(kin)=48.524 temperature=3.339 | | Etotal =56.701 grad(E)=0.370 E(BOND)=28.887 E(ANGL)=45.479 | | E(DIHE)=6.570 E(IMPR)=11.019 E(VDW )=32.565 E(ELEC)=25.328 | | E(HARM)=0.000 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=6.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2943.695 E(kin)=6550.399 temperature=450.778 | | Etotal =-9494.093 grad(E)=34.515 E(BOND)=2210.484 E(ANGL)=1900.560 | | E(DIHE)=2257.873 E(IMPR)=326.235 E(VDW )=353.249 E(ELEC)=-16590.240 | | E(HARM)=0.000 E(CDIH)=16.981 E(NCS )=0.000 E(NOE )=30.765 | | 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)=92.346 E(kin)=54.418 temperature=3.745 | | Etotal =84.006 grad(E)=0.361 E(BOND)=35.601 E(ANGL)=45.021 | | E(DIHE)=9.860 E(IMPR)=19.893 E(VDW )=38.139 E(ELEC)=58.981 | | E(HARM)=0.000 E(CDIH)=4.745 E(NCS )=0.000 E(NOE )=5.906 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 velocity [A/ps] : 0.04321 -0.02150 -0.02994 ang. mom. [amu A/ps] : -16314.14914 167676.06199 35740.37246 kin. ener. [Kcal/mol] : 0.93949 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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)=-3040.255 E(kin)=6240.201 temperature=429.431 | | Etotal =-9280.456 grad(E)=34.753 E(BOND)=2178.109 E(ANGL)=2046.777 | | E(DIHE)=2262.545 E(IMPR)=462.243 E(VDW )=365.447 E(ELEC)=-16645.457 | | E(HARM)=0.000 E(CDIH)=26.256 E(NCS )=0.000 E(NOE )=23.623 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3522.217 E(kin)=6247.090 temperature=429.905 | | Etotal =-9769.306 grad(E)=33.244 E(BOND)=2090.916 E(ANGL)=1799.447 | | E(DIHE)=2263.637 E(IMPR)=336.187 E(VDW )=320.763 E(ELEC)=-16638.061 | | E(HARM)=0.000 E(CDIH)=17.318 E(NCS )=0.000 E(NOE )=40.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3386.250 E(kin)=6234.470 temperature=429.036 | | Etotal =-9620.720 grad(E)=33.579 E(BOND)=2152.738 E(ANGL)=1848.852 | | E(DIHE)=2264.664 E(IMPR)=368.529 E(VDW )=350.691 E(ELEC)=-16659.136 | | E(HARM)=0.000 E(CDIH)=15.892 E(NCS )=0.000 E(NOE )=37.050 | | 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)=135.809 E(kin)=62.597 temperature=4.308 | | Etotal =103.935 grad(E)=0.459 E(BOND)=35.247 E(ANGL)=62.610 | | E(DIHE)=9.224 E(IMPR)=26.992 E(VDW )=13.597 E(ELEC)=31.558 | | E(HARM)=0.000 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=8.275 | | 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 613635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3583.276 E(kin)=6202.350 temperature=426.826 | | Etotal =-9785.626 grad(E)=33.412 E(BOND)=2138.900 E(ANGL)=1777.983 | | E(DIHE)=2258.033 E(IMPR)=342.774 E(VDW )=432.323 E(ELEC)=-16779.371 | | E(HARM)=0.000 E(CDIH)=16.970 E(NCS )=0.000 E(NOE )=26.762 | | 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)=-3536.652 E(kin)=6181.848 temperature=425.415 | | Etotal =-9718.500 grad(E)=33.436 E(BOND)=2135.257 E(ANGL)=1777.083 | | E(DIHE)=2264.663 E(IMPR)=341.397 E(VDW )=374.021 E(ELEC)=-16657.537 | | E(HARM)=0.000 E(CDIH)=16.809 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.598 E(kin)=34.701 temperature=2.388 | | Etotal =41.441 grad(E)=0.198 E(BOND)=34.188 E(ANGL)=28.120 | | E(DIHE)=6.356 E(IMPR)=9.718 E(VDW )=37.778 E(ELEC)=65.217 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=5.442 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3461.451 E(kin)=6208.159 temperature=427.226 | | Etotal =-9669.610 grad(E)=33.507 E(BOND)=2143.998 E(ANGL)=1812.967 | | E(DIHE)=2264.663 E(IMPR)=354.963 E(VDW )=362.356 E(ELEC)=-16658.336 | | E(HARM)=0.000 E(CDIH)=16.350 E(NCS )=0.000 E(NOE )=33.429 | | 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 100 steps ----------------------- | E(kin)+E(total)=122.757 E(kin)=57.039 temperature=3.925 | | Etotal =93.006 grad(E)=0.361 E(BOND)=35.805 E(ANGL)=60.358 | | E(DIHE)=7.921 E(IMPR)=24.404 E(VDW )=30.694 E(ELEC)=51.237 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=7.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3630.422 E(kin)=6208.012 temperature=427.216 | | Etotal =-9838.433 grad(E)=33.316 E(BOND)=2074.925 E(ANGL)=1772.030 | | E(DIHE)=2261.179 E(IMPR)=325.946 E(VDW )=459.417 E(ELEC)=-16782.350 | | E(HARM)=0.000 E(CDIH)=16.309 E(NCS )=0.000 E(NOE )=34.112 | | 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)=-3627.293 E(kin)=6181.538 temperature=425.394 | | Etotal =-9808.830 grad(E)=33.313 E(BOND)=2134.043 E(ANGL)=1778.063 | | E(DIHE)=2259.180 E(IMPR)=352.332 E(VDW )=438.046 E(ELEC)=-16814.604 | | E(HARM)=0.000 E(CDIH)=13.822 E(NCS )=0.000 E(NOE )=30.288 | | 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)=22.482 E(kin)=32.603 temperature=2.244 | | Etotal =34.749 grad(E)=0.172 E(BOND)=43.324 E(ANGL)=25.556 | | E(DIHE)=7.931 E(IMPR)=14.727 E(VDW )=24.216 E(ELEC)=31.476 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=4.626 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3516.732 E(kin)=6199.285 temperature=426.615 | | Etotal =-9716.017 grad(E)=33.442 E(BOND)=2140.679 E(ANGL)=1801.332 | | E(DIHE)=2262.836 E(IMPR)=354.086 E(VDW )=387.586 E(ELEC)=-16710.426 | | E(HARM)=0.000 E(CDIH)=15.507 E(NCS )=0.000 E(NOE )=32.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.775 E(kin)=51.777 temperature=3.563 | | Etotal =102.354 grad(E)=0.324 E(BOND)=38.760 E(ANGL)=54.011 | | E(DIHE)=8.335 E(IMPR)=21.699 E(VDW )=45.789 E(ELEC)=86.643 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=7.125 | | 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 612650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3815.375 E(kin)=6151.154 temperature=423.303 | | Etotal =-9966.529 grad(E)=33.027 E(BOND)=2044.099 E(ANGL)=1837.790 | | E(DIHE)=2270.015 E(IMPR)=327.462 E(VDW )=457.114 E(ELEC)=-16942.360 | | E(HARM)=0.000 E(CDIH)=16.365 E(NCS )=0.000 E(NOE )=22.985 | | 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)=-3718.429 E(kin)=6197.478 temperature=426.491 | | Etotal =-9915.907 grad(E)=33.204 E(BOND)=2124.865 E(ANGL)=1754.651 | | E(DIHE)=2260.566 E(IMPR)=338.142 E(VDW )=486.503 E(ELEC)=-16921.875 | | E(HARM)=0.000 E(CDIH)=13.993 E(NCS )=0.000 E(NOE )=27.249 | | 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)=59.637 E(kin)=42.206 temperature=2.904 | | Etotal =73.441 grad(E)=0.363 E(BOND)=42.777 E(ANGL)=33.235 | | E(DIHE)=6.759 E(IMPR)=10.814 E(VDW )=24.864 E(ELEC)=66.238 | | E(HARM)=0.000 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=4.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3567.156 E(kin)=6198.833 temperature=426.584 | | Etotal =-9765.989 grad(E)=33.383 E(BOND)=2136.726 E(ANGL)=1789.662 | | E(DIHE)=2262.268 E(IMPR)=350.100 E(VDW )=412.315 E(ELEC)=-16763.288 | | E(HARM)=0.000 E(CDIH)=15.129 E(NCS )=0.000 E(NOE )=31.099 | | 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 200 steps ----------------------- | E(kin)+E(total)=144.090 E(kin)=49.564 temperature=3.411 | | Etotal =129.219 grad(E)=0.350 E(BOND)=40.387 E(ANGL)=53.597 | | E(DIHE)=8.031 E(IMPR)=20.738 E(VDW )=59.680 E(ELEC)=122.924 | | E(HARM)=0.000 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=6.958 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 velocity [A/ps] : 0.01707 0.02591 -0.00835 ang. mom. [amu A/ps] :-209861.72413-233076.79496 -64942.31395 kin. ener. [Kcal/mol] : 0.30069 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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)=-3933.694 E(kin)=5881.108 temperature=404.719 | | Etotal =-9814.802 grad(E)=32.831 E(BOND)=2009.804 E(ANGL)=1892.827 | | E(DIHE)=2270.015 E(IMPR)=458.447 E(VDW )=457.114 E(ELEC)=-16942.360 | | E(HARM)=0.000 E(CDIH)=16.365 E(NCS )=0.000 E(NOE )=22.985 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 612115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4375.136 E(kin)=5845.597 temperature=402.275 | | Etotal =-10220.733 grad(E)=32.001 E(BOND)=1922.808 E(ANGL)=1720.565 | | E(DIHE)=2267.795 E(IMPR)=351.799 E(VDW )=355.653 E(ELEC)=-16891.244 | | E(HARM)=0.000 E(CDIH)=21.121 E(NCS )=0.000 E(NOE )=30.770 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4218.147 E(kin)=5866.248 temperature=403.696 | | Etotal =-10084.395 grad(E)=32.102 E(BOND)=2025.332 E(ANGL)=1711.984 | | E(DIHE)=2262.764 E(IMPR)=378.341 E(VDW )=393.481 E(ELEC)=-16897.987 | | E(HARM)=0.000 E(CDIH)=13.648 E(NCS )=0.000 E(NOE )=28.044 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.553 E(kin)=48.748 temperature=3.355 | | Etotal =96.829 grad(E)=0.315 E(BOND)=50.426 E(ANGL)=50.307 | | E(DIHE)=3.093 E(IMPR)=26.868 E(VDW )=49.020 E(ELEC)=50.183 | | E(HARM)=0.000 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=6.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4498.257 E(kin)=5812.604 temperature=400.005 | | Etotal =-10310.861 grad(E)=31.948 E(BOND)=2021.384 E(ANGL)=1600.838 | | E(DIHE)=2257.545 E(IMPR)=348.916 E(VDW )=439.912 E(ELEC)=-17018.510 | | E(HARM)=0.000 E(CDIH)=12.044 E(NCS )=0.000 E(NOE )=27.009 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4452.288 E(kin)=5827.138 temperature=401.005 | | Etotal =-10279.425 grad(E)=31.782 E(BOND)=1990.652 E(ANGL)=1670.867 | | E(DIHE)=2261.523 E(IMPR)=364.568 E(VDW )=353.701 E(ELEC)=-16966.594 | | E(HARM)=0.000 E(CDIH)=14.656 E(NCS )=0.000 E(NOE )=31.202 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.721 E(kin)=33.760 temperature=2.323 | | Etotal =40.263 grad(E)=0.151 E(BOND)=39.070 E(ANGL)=35.956 | | E(DIHE)=7.893 E(IMPR)=11.864 E(VDW )=28.489 E(ELEC)=34.065 | | E(HARM)=0.000 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=2.276 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4335.217 E(kin)=5846.693 temperature=402.351 | | Etotal =-10181.910 grad(E)=31.942 E(BOND)=2007.992 E(ANGL)=1691.426 | | E(DIHE)=2262.143 E(IMPR)=371.454 E(VDW )=373.591 E(ELEC)=-16932.291 | | E(HARM)=0.000 E(CDIH)=14.152 E(NCS )=0.000 E(NOE )=29.623 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.809 E(kin)=46.265 temperature=3.184 | | Etotal =122.506 grad(E)=0.294 E(BOND)=48.325 E(ANGL)=48.316 | | E(DIHE)=6.026 E(IMPR)=21.880 E(VDW )=44.754 E(ELEC)=54.919 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=4.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4453.444 E(kin)=5821.328 temperature=400.605 | | Etotal =-10274.773 grad(E)=31.566 E(BOND)=1972.641 E(ANGL)=1651.820 | | E(DIHE)=2255.925 E(IMPR)=358.247 E(VDW )=460.715 E(ELEC)=-17020.969 | | E(HARM)=0.000 E(CDIH)=13.840 E(NCS )=0.000 E(NOE )=33.009 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4480.082 E(kin)=5806.153 temperature=399.561 | | Etotal =-10286.235 grad(E)=31.690 E(BOND)=1987.663 E(ANGL)=1644.476 | | E(DIHE)=2259.623 E(IMPR)=352.530 E(VDW )=450.263 E(ELEC)=-17024.861 | | E(HARM)=0.000 E(CDIH)=15.296 E(NCS )=0.000 E(NOE )=28.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.494 E(kin)=31.543 temperature=2.171 | | Etotal =42.427 grad(E)=0.156 E(BOND)=37.038 E(ANGL)=26.538 | | E(DIHE)=6.376 E(IMPR)=13.304 E(VDW )=18.154 E(ELEC)=55.366 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=3.930 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4383.505 E(kin)=5833.180 temperature=401.421 | | Etotal =-10216.685 grad(E)=31.858 E(BOND)=2001.215 E(ANGL)=1675.776 | | E(DIHE)=2261.303 E(IMPR)=365.146 E(VDW )=399.148 E(ELEC)=-16963.148 | | E(HARM)=0.000 E(CDIH)=14.533 E(NCS )=0.000 E(NOE )=29.341 | | 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 150 steps ----------------------- | E(kin)+E(total)=137.746 E(kin)=46.085 temperature=3.171 | | Etotal =114.122 grad(E)=0.283 E(BOND)=45.891 E(ANGL)=47.759 | | E(DIHE)=6.259 E(IMPR)=21.395 E(VDW )=52.454 E(ELEC)=70.262 | | E(HARM)=0.000 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=4.606 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4562.464 E(kin)=5741.363 temperature=395.102 | | Etotal =-10303.827 grad(E)=31.632 E(BOND)=1981.929 E(ANGL)=1651.853 | | E(DIHE)=2243.330 E(IMPR)=379.567 E(VDW )=508.913 E(ELEC)=-17115.991 | | E(HARM)=0.000 E(CDIH)=14.581 E(NCS )=0.000 E(NOE )=31.991 | | 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)=-4539.964 E(kin)=5824.106 temperature=400.796 | | Etotal =-10364.070 grad(E)=31.582 E(BOND)=1978.711 E(ANGL)=1674.389 | | E(DIHE)=2259.899 E(IMPR)=358.338 E(VDW )=443.420 E(ELEC)=-17122.096 | | E(HARM)=0.000 E(CDIH)=14.253 E(NCS )=0.000 E(NOE )=29.016 | | 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 50 steps ----------------------- | E(kin)+E(total)=42.441 E(kin)=46.932 temperature=3.230 | | Etotal =50.421 grad(E)=0.196 E(BOND)=42.478 E(ANGL)=29.861 | | E(DIHE)=10.938 E(IMPR)=17.492 E(VDW )=20.719 E(ELEC)=32.125 | | E(HARM)=0.000 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=6.124 | | E(COUP)=0.000 E(CARB)=0.000 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)=-4422.620 E(kin)=5830.911 temperature=401.265 | | Etotal =-10253.531 grad(E)=31.789 E(BOND)=1995.589 E(ANGL)=1675.429 | | E(DIHE)=2260.952 E(IMPR)=363.444 E(VDW )=410.216 E(ELEC)=-17002.885 | | E(HARM)=0.000 E(CDIH)=14.463 E(NCS )=0.000 E(NOE )=29.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.818 E(kin)=46.465 temperature=3.198 | | Etotal =120.317 grad(E)=0.290 E(BOND)=46.103 E(ANGL)=43.977 | | E(DIHE)=7.724 E(IMPR)=20.700 E(VDW )=50.383 E(ELEC)=93.262 | | E(HARM)=0.000 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=5.031 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 velocity [A/ps] : 0.00122 -0.00847 0.01559 ang. mom. [amu A/ps] :-178928.12028 142890.50940 -75345.09536 kin. ener. [Kcal/mol] : 0.09207 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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)=-4731.850 E(kin)=5404.628 temperature=371.929 | | Etotal =-10136.479 grad(E)=31.504 E(BOND)=1946.834 E(ANGL)=1702.469 | | E(DIHE)=2243.330 E(IMPR)=531.394 E(VDW )=508.913 E(ELEC)=-17115.991 | | E(HARM)=0.000 E(CDIH)=14.581 E(NCS )=0.000 E(NOE )=31.991 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5263.332 E(kin)=5548.440 temperature=381.826 | | Etotal =-10811.772 grad(E)=29.801 E(BOND)=1880.737 E(ANGL)=1492.696 | | E(DIHE)=2263.426 E(IMPR)=318.896 E(VDW )=485.275 E(ELEC)=-17290.500 | | E(HARM)=0.000 E(CDIH)=15.578 E(NCS )=0.000 E(NOE )=22.120 | | 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)=-5044.546 E(kin)=5516.401 temperature=379.621 | | Etotal =-10560.947 grad(E)=30.535 E(BOND)=1907.324 E(ANGL)=1591.748 | | E(DIHE)=2257.180 E(IMPR)=381.422 E(VDW )=458.229 E(ELEC)=-17197.803 | | E(HARM)=0.000 E(CDIH)=13.799 E(NCS )=0.000 E(NOE )=27.154 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.247 E(kin)=55.826 temperature=3.842 | | Etotal =146.820 grad(E)=0.367 E(BOND)=33.689 E(ANGL)=54.353 | | E(DIHE)=8.124 E(IMPR)=42.757 E(VDW )=17.871 E(ELEC)=66.537 | | E(HARM)=0.000 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=5.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5323.125 E(kin)=5478.919 temperature=377.042 | | Etotal =-10802.045 grad(E)=29.848 E(BOND)=1920.715 E(ANGL)=1451.247 | | E(DIHE)=2258.237 E(IMPR)=353.597 E(VDW )=412.489 E(ELEC)=-17251.470 | | E(HARM)=0.000 E(CDIH)=20.527 E(NCS )=0.000 E(NOE )=32.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5268.905 E(kin)=5454.898 temperature=375.389 | | Etotal =-10723.802 grad(E)=30.214 E(BOND)=1878.504 E(ANGL)=1528.668 | | E(DIHE)=2260.882 E(IMPR)=346.205 E(VDW )=430.249 E(ELEC)=-17217.522 | | E(HARM)=0.000 E(CDIH)=17.477 E(NCS )=0.000 E(NOE )=31.735 | | 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)=33.776 E(kin)=39.222 temperature=2.699 | | Etotal =52.366 grad(E)=0.227 E(BOND)=30.687 E(ANGL)=29.494 | | E(DIHE)=5.954 E(IMPR)=8.043 E(VDW )=29.603 E(ELEC)=28.834 | | E(HARM)=0.000 E(CDIH)=3.688 E(NCS )=0.000 E(NOE )=3.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5156.725 E(kin)=5485.649 temperature=377.505 | | Etotal =-10642.375 grad(E)=30.375 E(BOND)=1892.914 E(ANGL)=1560.208 | | E(DIHE)=2259.031 E(IMPR)=363.813 E(VDW )=444.239 E(ELEC)=-17207.663 | | E(HARM)=0.000 E(CDIH)=15.638 E(NCS )=0.000 E(NOE )=29.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.227 E(kin)=57.211 temperature=3.937 | | Etotal =137.039 grad(E)=0.345 E(BOND)=35.298 E(ANGL)=53.915 | | E(DIHE)=7.358 E(IMPR)=35.447 E(VDW )=28.171 E(ELEC)=52.216 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=5.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5407.015 E(kin)=5473.498 temperature=376.669 | | Etotal =-10880.513 grad(E)=30.064 E(BOND)=1893.572 E(ANGL)=1540.492 | | E(DIHE)=2254.970 E(IMPR)=363.616 E(VDW )=495.931 E(ELEC)=-17474.445 | | E(HARM)=0.000 E(CDIH)=8.567 E(NCS )=0.000 E(NOE )=36.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5337.351 E(kin)=5460.414 temperature=375.768 | | Etotal =-10797.765 grad(E)=30.093 E(BOND)=1868.993 E(ANGL)=1540.696 | | E(DIHE)=2258.416 E(IMPR)=356.724 E(VDW )=484.661 E(ELEC)=-17349.161 | | E(HARM)=0.000 E(CDIH)=11.543 E(NCS )=0.000 E(NOE )=30.363 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.730 E(kin)=35.264 temperature=2.427 | | Etotal =50.834 grad(E)=0.291 E(BOND)=30.305 E(ANGL)=34.371 | | E(DIHE)=9.107 E(IMPR)=11.539 E(VDW )=30.570 E(ELEC)=75.772 | | E(HARM)=0.000 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=4.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5216.934 E(kin)=5477.238 temperature=376.926 | | Etotal =-10694.171 grad(E)=30.281 E(BOND)=1884.940 E(ANGL)=1553.704 | | E(DIHE)=2258.826 E(IMPR)=361.450 E(VDW )=457.713 E(ELEC)=-17254.829 | | E(HARM)=0.000 E(CDIH)=14.273 E(NCS )=0.000 E(NOE )=29.751 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.536 E(kin)=52.327 temperature=3.601 | | Etotal =136.919 grad(E)=0.354 E(BOND)=35.552 E(ANGL)=49.156 | | E(DIHE)=7.989 E(IMPR)=29.886 E(VDW )=34.694 E(ELEC)=90.448 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=5.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5338.668 E(kin)=5410.615 temperature=372.341 | | Etotal =-10749.283 grad(E)=30.435 E(BOND)=1902.822 E(ANGL)=1521.916 | | E(DIHE)=2271.277 E(IMPR)=340.391 E(VDW )=562.735 E(ELEC)=-17385.238 | | E(HARM)=0.000 E(CDIH)=11.600 E(NCS )=0.000 E(NOE )=25.214 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5396.042 E(kin)=5439.880 temperature=374.355 | | Etotal =-10835.922 grad(E)=30.022 E(BOND)=1872.781 E(ANGL)=1525.394 | | E(DIHE)=2264.556 E(IMPR)=341.125 E(VDW )=512.473 E(ELEC)=-17394.373 | | E(HARM)=0.000 E(CDIH)=12.150 E(NCS )=0.000 E(NOE )=29.970 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.091 E(kin)=35.430 temperature=2.438 | | Etotal =52.434 grad(E)=0.186 E(BOND)=31.467 E(ANGL)=29.964 | | E(DIHE)=6.494 E(IMPR)=10.850 E(VDW )=33.226 E(ELEC)=37.004 | | E(HARM)=0.000 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=5.046 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5261.711 E(kin)=5467.898 temperature=376.283 | | Etotal =-10729.609 grad(E)=30.216 E(BOND)=1881.900 E(ANGL)=1546.626 | | E(DIHE)=2260.259 E(IMPR)=356.369 E(VDW )=471.403 E(ELEC)=-17289.715 | | E(HARM)=0.000 E(CDIH)=13.743 E(NCS )=0.000 E(NOE )=29.806 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.026 E(kin)=51.275 temperature=3.529 | | Etotal =136.070 grad(E)=0.339 E(BOND)=34.974 E(ANGL)=46.765 | | E(DIHE)=8.035 E(IMPR)=27.871 E(VDW )=41.725 E(ELEC)=100.643 | | E(HARM)=0.000 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=5.178 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 velocity [A/ps] : 0.01164 0.00075 -0.02060 ang. mom. [amu A/ps] : 49753.98339 -59815.11572 -49948.96726 kin. ener. [Kcal/mol] : 0.16318 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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)=-5421.175 E(kin)=5179.941 temperature=356.467 | | Etotal =-10601.116 grad(E)=30.401 E(BOND)=1869.315 E(ANGL)=1567.433 | | E(DIHE)=2271.277 E(IMPR)=476.547 E(VDW )=562.735 E(ELEC)=-17385.238 | | E(HARM)=0.000 E(CDIH)=11.600 E(NCS )=0.000 E(NOE )=25.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6053.355 E(kin)=5117.153 temperature=352.146 | | Etotal =-11170.508 grad(E)=28.853 E(BOND)=1746.462 E(ANGL)=1462.844 | | E(DIHE)=2248.666 E(IMPR)=354.745 E(VDW )=496.069 E(ELEC)=-17520.346 | | E(HARM)=0.000 E(CDIH)=13.572 E(NCS )=0.000 E(NOE )=27.479 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5827.863 E(kin)=5160.880 temperature=355.155 | | Etotal =-10988.743 grad(E)=29.566 E(BOND)=1795.342 E(ANGL)=1480.172 | | E(DIHE)=2266.077 E(IMPR)=367.425 E(VDW )=494.933 E(ELEC)=-17435.882 | | E(HARM)=0.000 E(CDIH)=13.333 E(NCS )=0.000 E(NOE )=29.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=188.537 E(kin)=55.785 temperature=3.839 | | Etotal =154.283 grad(E)=0.372 E(BOND)=35.705 E(ANGL)=29.420 | | E(DIHE)=9.607 E(IMPR)=28.401 E(VDW )=22.916 E(ELEC)=68.815 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=3.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6042.368 E(kin)=5077.693 temperature=349.431 | | Etotal =-11120.061 grad(E)=29.217 E(BOND)=1809.373 E(ANGL)=1405.404 | | E(DIHE)=2268.596 E(IMPR)=330.566 E(VDW )=458.266 E(ELEC)=-17441.174 | | E(HARM)=0.000 E(CDIH)=17.941 E(NCS )=0.000 E(NOE )=30.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6052.042 E(kin)=5084.542 temperature=349.902 | | Etotal =-11136.584 grad(E)=29.290 E(BOND)=1762.329 E(ANGL)=1428.426 | | E(DIHE)=2253.372 E(IMPR)=344.915 E(VDW )=477.353 E(ELEC)=-17449.300 | | E(HARM)=0.000 E(CDIH)=14.263 E(NCS )=0.000 E(NOE )=32.057 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.054 E(kin)=33.341 temperature=2.294 | | Etotal =34.335 grad(E)=0.272 E(BOND)=32.222 E(ANGL)=35.220 | | E(DIHE)=10.515 E(IMPR)=10.419 E(VDW )=13.378 E(ELEC)=37.657 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=2.533 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5939.953 E(kin)=5122.711 temperature=352.529 | | Etotal =-11062.664 grad(E)=29.428 E(BOND)=1778.836 E(ANGL)=1454.299 | | E(DIHE)=2259.724 E(IMPR)=356.170 E(VDW )=486.143 E(ELEC)=-17442.591 | | E(HARM)=0.000 E(CDIH)=13.798 E(NCS )=0.000 E(NOE )=30.957 | | 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 100 steps ----------------------- | E(kin)+E(total)=174.293 E(kin)=59.738 temperature=4.111 | | Etotal =133.997 grad(E)=0.354 E(BOND)=37.803 E(ANGL)=41.502 | | E(DIHE)=11.907 E(IMPR)=24.171 E(VDW )=20.720 E(ELEC)=55.873 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=3.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6151.028 E(kin)=5131.530 temperature=353.135 | | Etotal =-11282.558 grad(E)=28.988 E(BOND)=1726.184 E(ANGL)=1457.669 | | E(DIHE)=2274.471 E(IMPR)=321.684 E(VDW )=622.592 E(ELEC)=-17734.511 | | E(HARM)=0.000 E(CDIH)=15.923 E(NCS )=0.000 E(NOE )=33.430 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6115.146 E(kin)=5100.695 temperature=351.014 | | Etotal =-11215.841 grad(E)=29.208 E(BOND)=1759.752 E(ANGL)=1446.154 | | E(DIHE)=2268.829 E(IMPR)=317.823 E(VDW )=555.522 E(ELEC)=-17610.485 | | E(HARM)=0.000 E(CDIH)=15.794 E(NCS )=0.000 E(NOE )=30.769 | | 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 50 steps ----------------------- | E(kin)+E(total)=44.083 E(kin)=41.953 temperature=2.887 | | Etotal =54.437 grad(E)=0.312 E(BOND)=34.372 E(ANGL)=35.234 | | E(DIHE)=7.190 E(IMPR)=11.240 E(VDW )=48.926 E(ELEC)=83.026 | | E(HARM)=0.000 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=5.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5998.351 E(kin)=5115.372 temperature=352.024 | | Etotal =-11113.723 grad(E)=29.355 E(BOND)=1772.475 E(ANGL)=1451.584 | | E(DIHE)=2262.759 E(IMPR)=343.388 E(VDW )=509.269 E(ELEC)=-17498.556 | | E(HARM)=0.000 E(CDIH)=14.464 E(NCS )=0.000 E(NOE )=30.894 | | 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 150 steps ----------------------- | E(kin)+E(total)=166.495 E(kin)=55.439 temperature=3.815 | | Etotal =134.804 grad(E)=0.356 E(BOND)=37.782 E(ANGL)=39.709 | | E(DIHE)=11.409 E(IMPR)=27.539 E(VDW )=46.409 E(ELEC)=103.165 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=4.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6163.242 E(kin)=5041.056 temperature=346.909 | | Etotal =-11204.299 grad(E)=29.478 E(BOND)=1756.218 E(ANGL)=1509.976 | | E(DIHE)=2246.745 E(IMPR)=309.299 E(VDW )=628.772 E(ELEC)=-17693.176 | | E(HARM)=0.000 E(CDIH)=8.668 E(NCS )=0.000 E(NOE )=29.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6172.782 E(kin)=5086.254 temperature=350.020 | | Etotal =-11259.036 grad(E)=29.131 E(BOND)=1764.064 E(ANGL)=1462.707 | | E(DIHE)=2265.197 E(IMPR)=324.320 E(VDW )=609.254 E(ELEC)=-17726.243 | | E(HARM)=0.000 E(CDIH)=12.268 E(NCS )=0.000 E(NOE )=29.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.721 E(kin)=34.930 temperature=2.404 | | Etotal =36.290 grad(E)=0.311 E(BOND)=34.796 E(ANGL)=31.939 | | E(DIHE)=11.395 E(IMPR)=10.906 E(VDW )=16.648 E(ELEC)=32.620 | | E(HARM)=0.000 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=3.993 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6041.959 E(kin)=5108.093 temperature=351.523 | | Etotal =-11150.051 grad(E)=29.299 E(BOND)=1770.372 E(ANGL)=1454.365 | | E(DIHE)=2263.369 E(IMPR)=338.621 E(VDW )=534.266 E(ELEC)=-17555.478 | | E(HARM)=0.000 E(CDIH)=13.915 E(NCS )=0.000 E(NOE )=30.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.862 E(kin)=52.622 temperature=3.621 | | Etotal =133.856 grad(E)=0.359 E(BOND)=37.236 E(ANGL)=38.221 | | E(DIHE)=11.454 E(IMPR)=25.821 E(VDW )=59.658 E(ELEC)=134.047 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=4.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 velocity [A/ps] : 0.00453 -0.00730 0.06237 ang. mom. [amu A/ps] : -76885.13736-255919.89177-124159.56560 kin. ener. [Kcal/mol] : 1.15458 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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)=-6403.340 E(kin)=4657.266 temperature=320.498 | | Etotal =-11060.606 grad(E)=29.543 E(BOND)=1726.800 E(ANGL)=1559.367 | | E(DIHE)=2246.745 E(IMPR)=433.018 E(VDW )=628.772 E(ELEC)=-17693.176 | | E(HARM)=0.000 E(CDIH)=8.668 E(NCS )=0.000 E(NOE )=29.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6770.062 E(kin)=4760.334 temperature=327.591 | | Etotal =-11530.396 grad(E)=28.569 E(BOND)=1625.209 E(ANGL)=1445.179 | | E(DIHE)=2278.549 E(IMPR)=304.297 E(VDW )=595.519 E(ELEC)=-17818.244 | | E(HARM)=0.000 E(CDIH)=10.853 E(NCS )=0.000 E(NOE )=28.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6642.678 E(kin)=4768.962 temperature=328.185 | | Etotal =-11411.640 grad(E)=28.687 E(BOND)=1703.896 E(ANGL)=1445.949 | | E(DIHE)=2265.219 E(IMPR)=333.975 E(VDW )=555.545 E(ELEC)=-17754.516 | | E(HARM)=0.000 E(CDIH)=10.184 E(NCS )=0.000 E(NOE )=28.108 | | 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)=122.197 E(kin)=44.078 temperature=3.033 | | Etotal =103.693 grad(E)=0.303 E(BOND)=38.526 E(ANGL)=38.263 | | E(DIHE)=7.773 E(IMPR)=18.220 E(VDW )=46.501 E(ELEC)=28.069 | | E(HARM)=0.000 E(CDIH)=2.820 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 621693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6911.362 E(kin)=4774.432 temperature=328.561 | | Etotal =-11685.794 grad(E)=28.295 E(BOND)=1632.115 E(ANGL)=1383.668 | | E(DIHE)=2247.681 E(IMPR)=329.600 E(VDW )=588.378 E(ELEC)=-17908.628 | | E(HARM)=0.000 E(CDIH)=11.014 E(NCS )=0.000 E(NOE )=30.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6877.425 E(kin)=4740.766 temperature=326.244 | | Etotal =-11618.191 grad(E)=28.325 E(BOND)=1671.471 E(ANGL)=1390.553 | | E(DIHE)=2260.230 E(IMPR)=310.566 E(VDW )=574.180 E(ELEC)=-17867.735 | | E(HARM)=0.000 E(CDIH)=12.375 E(NCS )=0.000 E(NOE )=30.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.868 E(kin)=34.152 temperature=2.350 | | Etotal =39.848 grad(E)=0.240 E(BOND)=30.422 E(ANGL)=23.272 | | E(DIHE)=7.778 E(IMPR)=7.484 E(VDW )=23.688 E(ELEC)=19.559 | | E(HARM)=0.000 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=3.785 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6760.051 E(kin)=4754.864 temperature=327.215 | | Etotal =-11514.916 grad(E)=28.506 E(BOND)=1687.683 E(ANGL)=1418.251 | | E(DIHE)=2262.725 E(IMPR)=322.270 E(VDW )=564.863 E(ELEC)=-17811.126 | | E(HARM)=0.000 E(CDIH)=11.279 E(NCS )=0.000 E(NOE )=29.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.586 E(kin)=41.873 temperature=2.882 | | Etotal =129.753 grad(E)=0.328 E(BOND)=38.311 E(ANGL)=42.072 | | E(DIHE)=8.165 E(IMPR)=18.193 E(VDW )=38.060 E(ELEC)=61.562 | | E(HARM)=0.000 E(CDIH)=3.079 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 | ------------------------------------------------------------------------------- NBONDS: found 622464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7075.452 E(kin)=4742.178 temperature=326.342 | | Etotal =-11817.631 grad(E)=28.357 E(BOND)=1697.028 E(ANGL)=1381.117 | | E(DIHE)=2242.753 E(IMPR)=295.264 E(VDW )=664.177 E(ELEC)=-18146.421 | | E(HARM)=0.000 E(CDIH)=12.847 E(NCS )=0.000 E(NOE )=35.604 | | 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)=-7006.322 E(kin)=4742.752 temperature=326.381 | | Etotal =-11749.074 grad(E)=28.152 E(BOND)=1666.727 E(ANGL)=1370.021 | | E(DIHE)=2256.364 E(IMPR)=305.410 E(VDW )=645.590 E(ELEC)=-18035.874 | | E(HARM)=0.000 E(CDIH)=11.844 E(NCS )=0.000 E(NOE )=30.843 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.016 E(kin)=33.464 temperature=2.303 | | Etotal =62.562 grad(E)=0.243 E(BOND)=22.266 E(ANGL)=19.461 | | E(DIHE)=8.482 E(IMPR)=10.554 E(VDW )=27.411 E(ELEC)=79.986 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=2.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6842.142 E(kin)=4750.827 temperature=326.937 | | Etotal =-11592.968 grad(E)=28.388 E(BOND)=1680.698 E(ANGL)=1402.174 | | E(DIHE)=2260.604 E(IMPR)=316.650 E(VDW )=591.772 E(ELEC)=-17886.042 | | E(HARM)=0.000 E(CDIH)=11.468 E(NCS )=0.000 E(NOE )=29.707 | | E(COUP)=0.000 E(CARB)=0.000 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)=171.003 E(kin)=39.684 temperature=2.731 | | Etotal =157.204 grad(E)=0.345 E(BOND)=35.232 E(ANGL)=42.699 | | E(DIHE)=8.799 E(IMPR)=17.915 E(VDW )=51.617 E(ELEC)=126.032 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=3.207 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 623724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7083.240 E(kin)=4710.664 temperature=324.173 | | Etotal =-11793.904 grad(E)=28.188 E(BOND)=1663.514 E(ANGL)=1364.904 | | E(DIHE)=2277.703 E(IMPR)=303.934 E(VDW )=697.465 E(ELEC)=-18142.865 | | E(HARM)=0.000 E(CDIH)=11.700 E(NCS )=0.000 E(NOE )=29.740 | | 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)=-7093.589 E(kin)=4722.449 temperature=324.984 | | Etotal =-11816.038 grad(E)=28.014 E(BOND)=1657.360 E(ANGL)=1349.670 | | E(DIHE)=2278.483 E(IMPR)=306.966 E(VDW )=686.957 E(ELEC)=-18138.971 | | E(HARM)=0.000 E(CDIH)=13.084 E(NCS )=0.000 E(NOE )=30.414 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.315 E(kin)=25.796 temperature=1.775 | | Etotal =25.666 grad(E)=0.172 E(BOND)=20.742 E(ANGL)=22.850 | | E(DIHE)=11.459 E(IMPR)=10.969 E(VDW )=23.245 E(ELEC)=31.558 | | E(HARM)=0.000 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=3.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6905.003 E(kin)=4743.732 temperature=326.449 | | Etotal =-11648.736 grad(E)=28.295 E(BOND)=1674.863 E(ANGL)=1389.048 | | E(DIHE)=2265.074 E(IMPR)=314.229 E(VDW )=615.568 E(ELEC)=-17949.274 | | E(HARM)=0.000 E(CDIH)=11.872 E(NCS )=0.000 E(NOE )=29.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.870 E(kin)=38.710 temperature=2.664 | | Etotal =167.420 grad(E)=0.351 E(BOND)=33.774 E(ANGL)=44.886 | | E(DIHE)=12.281 E(IMPR)=16.982 E(VDW )=61.904 E(ELEC)=155.425 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=3.283 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 velocity [A/ps] : 0.00994 0.03489 -0.01543 ang. mom. [amu A/ps] :-101375.89280 -25215.92125 -38979.72921 kin. ener. [Kcal/mol] : 0.45266 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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)=-7351.138 E(kin)=4307.580 temperature=296.434 | | Etotal =-11658.718 grad(E)=28.377 E(BOND)=1636.479 E(ANGL)=1408.287 | | E(DIHE)=2277.703 E(IMPR)=422.773 E(VDW )=697.465 E(ELEC)=-18142.865 | | E(HARM)=0.000 E(CDIH)=11.700 E(NCS )=0.000 E(NOE )=29.740 | | 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 624503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7740.969 E(kin)=4327.295 temperature=297.791 | | Etotal =-12068.264 grad(E)=27.461 E(BOND)=1606.207 E(ANGL)=1345.665 | | E(DIHE)=2287.218 E(IMPR)=291.728 E(VDW )=655.166 E(ELEC)=-18311.370 | | E(HARM)=0.000 E(CDIH)=13.507 E(NCS )=0.000 E(NOE )=43.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7588.943 E(kin)=4407.021 temperature=303.277 | | Etotal =-11995.965 grad(E)=27.430 E(BOND)=1600.454 E(ANGL)=1309.907 | | E(DIHE)=2296.916 E(IMPR)=313.910 E(VDW )=641.152 E(ELEC)=-18206.742 | | E(HARM)=0.000 E(CDIH)=16.208 E(NCS )=0.000 E(NOE )=32.231 | | 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)=122.692 E(kin)=40.073 temperature=2.758 | | Etotal =106.909 grad(E)=0.299 E(BOND)=30.436 E(ANGL)=30.111 | | E(DIHE)=7.462 E(IMPR)=27.972 E(VDW )=32.537 E(ELEC)=39.383 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=3.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7859.525 E(kin)=4317.350 temperature=297.106 | | Etotal =-12176.874 grad(E)=27.358 E(BOND)=1607.126 E(ANGL)=1300.829 | | E(DIHE)=2279.560 E(IMPR)=282.917 E(VDW )=768.587 E(ELEC)=-18461.479 | | E(HARM)=0.000 E(CDIH)=12.848 E(NCS )=0.000 E(NOE )=32.738 | | 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)=-7818.124 E(kin)=4374.228 temperature=301.020 | | Etotal =-12192.353 grad(E)=27.071 E(BOND)=1583.367 E(ANGL)=1281.034 | | E(DIHE)=2284.041 E(IMPR)=302.538 E(VDW )=713.138 E(ELEC)=-18401.550 | | E(HARM)=0.000 E(CDIH)=11.020 E(NCS )=0.000 E(NOE )=34.061 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.712 E(kin)=35.514 temperature=2.444 | | Etotal =43.822 grad(E)=0.301 E(BOND)=27.100 E(ANGL)=27.223 | | E(DIHE)=8.845 E(IMPR)=14.118 E(VDW )=28.654 E(ELEC)=40.386 | | E(HARM)=0.000 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=3.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7703.534 E(kin)=4390.625 temperature=302.149 | | Etotal =-12094.159 grad(E)=27.250 E(BOND)=1591.910 E(ANGL)=1295.471 | | E(DIHE)=2290.478 E(IMPR)=308.224 E(VDW )=677.145 E(ELEC)=-18304.146 | | E(HARM)=0.000 E(CDIH)=13.614 E(NCS )=0.000 E(NOE )=33.146 | | 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 100 steps ----------------------- | E(kin)+E(total)=146.181 E(kin)=41.260 temperature=2.839 | | Etotal =127.738 grad(E)=0.350 E(BOND)=30.056 E(ANGL)=32.130 | | E(DIHE)=10.412 E(IMPR)=22.874 E(VDW )=47.280 E(ELEC)=105.254 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=3.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7831.017 E(kin)=4377.218 temperature=301.226 | | Etotal =-12208.235 grad(E)=26.863 E(BOND)=1573.599 E(ANGL)=1272.422 | | E(DIHE)=2276.705 E(IMPR)=293.927 E(VDW )=753.153 E(ELEC)=-18424.570 | | E(HARM)=0.000 E(CDIH)=14.188 E(NCS )=0.000 E(NOE )=32.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7832.857 E(kin)=4356.554 temperature=299.804 | | Etotal =-12189.411 grad(E)=27.051 E(BOND)=1578.710 E(ANGL)=1285.369 | | E(DIHE)=2273.481 E(IMPR)=291.798 E(VDW )=745.381 E(ELEC)=-18410.816 | | E(HARM)=0.000 E(CDIH)=15.045 E(NCS )=0.000 E(NOE )=31.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.259 E(kin)=33.402 temperature=2.299 | | Etotal =36.460 grad(E)=0.377 E(BOND)=23.008 E(ANGL)=27.419 | | E(DIHE)=9.200 E(IMPR)=10.636 E(VDW )=19.751 E(ELEC)=29.411 | | E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=2.442 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7746.641 E(kin)=4379.268 temperature=301.367 | | Etotal =-12125.909 grad(E)=27.184 E(BOND)=1587.510 E(ANGL)=1292.103 | | E(DIHE)=2284.812 E(IMPR)=302.749 E(VDW )=699.890 E(ELEC)=-18339.703 | | E(HARM)=0.000 E(CDIH)=14.091 E(NCS )=0.000 E(NOE )=32.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.352 E(kin)=42.009 temperature=2.891 | | Etotal =115.487 grad(E)=0.371 E(BOND)=28.591 E(ANGL)=31.008 | | E(DIHE)=12.833 E(IMPR)=21.130 E(VDW )=51.527 E(ELEC)=101.008 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=3.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7909.095 E(kin)=4385.122 temperature=301.770 | | Etotal =-12294.218 grad(E)=26.690 E(BOND)=1583.612 E(ANGL)=1253.601 | | E(DIHE)=2272.713 E(IMPR)=294.505 E(VDW )=738.454 E(ELEC)=-18481.486 | | E(HARM)=0.000 E(CDIH)=11.907 E(NCS )=0.000 E(NOE )=32.477 | | 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)=-7837.247 E(kin)=4368.533 temperature=300.628 | | Etotal =-12205.779 grad(E)=27.096 E(BOND)=1591.563 E(ANGL)=1298.825 | | E(DIHE)=2269.233 E(IMPR)=291.104 E(VDW )=787.468 E(ELEC)=-18489.621 | | E(HARM)=0.000 E(CDIH)=12.798 E(NCS )=0.000 E(NOE )=32.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.244 E(kin)=33.175 temperature=2.283 | | Etotal =49.136 grad(E)=0.272 E(BOND)=24.417 E(ANGL)=29.591 | | E(DIHE)=4.128 E(IMPR)=15.023 E(VDW )=29.711 E(ELEC)=33.611 | | E(HARM)=0.000 E(CDIH)=2.714 E(NCS )=0.000 E(NOE )=7.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7769.293 E(kin)=4376.584 temperature=301.183 | | Etotal =-12145.877 grad(E)=27.162 E(BOND)=1588.523 E(ANGL)=1293.784 | | E(DIHE)=2280.917 E(IMPR)=299.838 E(VDW )=721.785 E(ELEC)=-18377.183 | | E(HARM)=0.000 E(CDIH)=13.768 E(NCS )=0.000 E(NOE )=32.691 | | 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)=123.656 E(kin)=40.253 temperature=2.770 | | Etotal =108.640 grad(E)=0.351 E(BOND)=27.662 E(ANGL)=30.798 | | E(DIHE)=13.164 E(IMPR)=20.413 E(VDW )=60.415 E(ELEC)=110.220 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=4.678 | | E(COUP)=0.000 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] : 9.68184 -4.99182 25.50762 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 velocity [A/ps] : 0.01720 -0.00529 -0.01297 ang. mom. [amu A/ps] : -12176.45466 5924.96406 -76379.81079 kin. ener. [Kcal/mol] : 0.14333 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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)=-8106.597 E(kin)=4078.695 temperature=280.683 | | Etotal =-12185.292 grad(E)=26.978 E(BOND)=1558.397 E(ANGL)=1295.563 | | E(DIHE)=2272.713 E(IMPR)=386.684 E(VDW )=738.454 E(ELEC)=-18481.486 | | E(HARM)=0.000 E(CDIH)=11.907 E(NCS )=0.000 E(NOE )=32.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8589.113 E(kin)=4054.907 temperature=279.046 | | Etotal =-12644.020 grad(E)=25.938 E(BOND)=1452.621 E(ANGL)=1201.156 | | E(DIHE)=2265.771 E(IMPR)=288.606 E(VDW )=677.144 E(ELEC)=-18579.450 | | E(HARM)=0.000 E(CDIH)=12.483 E(NCS )=0.000 E(NOE )=37.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8413.799 E(kin)=4054.488 temperature=279.017 | | Etotal =-12468.287 grad(E)=26.318 E(BOND)=1515.861 E(ANGL)=1226.674 | | E(DIHE)=2271.202 E(IMPR)=300.952 E(VDW )=721.912 E(ELEC)=-18551.776 | | E(HARM)=0.000 E(CDIH)=13.515 E(NCS )=0.000 E(NOE )=33.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.244 E(kin)=40.375 temperature=2.778 | | Etotal =114.044 grad(E)=0.267 E(BOND)=28.266 E(ANGL)=36.242 | | E(DIHE)=5.798 E(IMPR)=19.996 E(VDW )=17.394 E(ELEC)=55.162 | | E(HARM)=0.000 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=3.432 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8676.859 E(kin)=4027.873 temperature=277.185 | | Etotal =-12704.732 grad(E)=25.921 E(BOND)=1456.499 E(ANGL)=1175.826 | | E(DIHE)=2281.527 E(IMPR)=266.728 E(VDW )=800.436 E(ELEC)=-18730.487 | | E(HARM)=0.000 E(CDIH)=13.627 E(NCS )=0.000 E(NOE )=31.112 | | 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)=-8647.537 E(kin)=4006.632 temperature=275.724 | | Etotal =-12654.169 grad(E)=25.950 E(BOND)=1486.192 E(ANGL)=1186.829 | | E(DIHE)=2271.601 E(IMPR)=277.890 E(VDW )=747.743 E(ELEC)=-18667.799 | | E(HARM)=0.000 E(CDIH)=12.304 E(NCS )=0.000 E(NOE )=31.071 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.319 E(kin)=25.045 temperature=1.723 | | Etotal =25.324 grad(E)=0.182 E(BOND)=21.497 E(ANGL)=16.530 | | E(DIHE)=7.385 E(IMPR)=8.286 E(VDW )=36.333 E(ELEC)=48.768 | | E(HARM)=0.000 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=3.319 | | 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)=-8530.668 E(kin)=4030.560 temperature=277.370 | | Etotal =-12561.228 grad(E)=26.134 E(BOND)=1501.026 E(ANGL)=1206.751 | | E(DIHE)=2271.401 E(IMPR)=289.421 E(VDW )=734.828 E(ELEC)=-18609.788 | | E(HARM)=0.000 E(CDIH)=12.910 E(NCS )=0.000 E(NOE )=32.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.798 E(kin)=41.246 temperature=2.838 | | Etotal =124.345 grad(E)=0.293 E(BOND)=29.165 E(ANGL)=34.500 | | E(DIHE)=6.642 E(IMPR)=19.163 E(VDW )=31.275 E(ELEC)=77.948 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=3.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8754.831 E(kin)=3998.771 temperature=275.183 | | Etotal =-12753.602 grad(E)=25.970 E(BOND)=1493.516 E(ANGL)=1132.210 | | E(DIHE)=2277.794 E(IMPR)=299.364 E(VDW )=784.426 E(ELEC)=-18778.266 | | E(HARM)=0.000 E(CDIH)=11.205 E(NCS )=0.000 E(NOE )=26.149 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8700.042 E(kin)=4005.692 temperature=275.659 | | Etotal =-12705.734 grad(E)=25.920 E(BOND)=1491.915 E(ANGL)=1164.767 | | E(DIHE)=2272.826 E(IMPR)=284.132 E(VDW )=799.229 E(ELEC)=-18763.806 | | E(HARM)=0.000 E(CDIH)=12.953 E(NCS )=0.000 E(NOE )=32.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.971 E(kin)=21.551 temperature=1.483 | | Etotal =35.848 grad(E)=0.150 E(BOND)=27.572 E(ANGL)=18.150 | | E(DIHE)=5.149 E(IMPR)=11.744 E(VDW )=8.904 E(ELEC)=30.010 | | E(HARM)=0.000 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=4.069 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8587.126 E(kin)=4022.271 temperature=276.800 | | Etotal =-12609.397 grad(E)=26.063 E(BOND)=1497.989 E(ANGL)=1192.756 | | E(DIHE)=2271.876 E(IMPR)=287.658 E(VDW )=756.295 E(ELEC)=-18661.127 | | E(HARM)=0.000 E(CDIH)=12.924 E(NCS )=0.000 E(NOE )=32.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.663 E(kin)=37.768 temperature=2.599 | | Etotal =124.002 grad(E)=0.274 E(BOND)=28.964 E(ANGL)=35.987 | | E(DIHE)=6.221 E(IMPR)=17.234 E(VDW )=40.002 E(ELEC)=98.093 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=3.742 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8739.748 E(kin)=4008.363 temperature=275.843 | | Etotal =-12748.110 grad(E)=25.450 E(BOND)=1449.950 E(ANGL)=1211.330 | | E(DIHE)=2276.014 E(IMPR)=295.998 E(VDW )=757.484 E(ELEC)=-18783.286 | | E(HARM)=0.000 E(CDIH)=11.881 E(NCS )=0.000 E(NOE )=32.518 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8771.875 E(kin)=3993.183 temperature=274.798 | | Etotal =-12765.058 grad(E)=25.752 E(BOND)=1478.676 E(ANGL)=1179.926 | | E(DIHE)=2278.740 E(IMPR)=276.760 E(VDW )=763.406 E(ELEC)=-18785.761 | | E(HARM)=0.000 E(CDIH)=13.036 E(NCS )=0.000 E(NOE )=30.160 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.451 E(kin)=27.840 temperature=1.916 | | Etotal =31.058 grad(E)=0.219 E(BOND)=27.414 E(ANGL)=32.812 | | E(DIHE)=6.730 E(IMPR)=12.555 E(VDW )=16.813 E(ELEC)=22.311 | | E(HARM)=0.000 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=3.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8633.313 E(kin)=4014.999 temperature=276.299 | | Etotal =-12648.312 grad(E)=25.985 E(BOND)=1493.161 E(ANGL)=1189.549 | | E(DIHE)=2273.592 E(IMPR)=284.933 E(VDW )=758.073 E(ELEC)=-18692.286 | | E(HARM)=0.000 E(CDIH)=12.952 E(NCS )=0.000 E(NOE )=31.714 | | 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 200 steps ----------------------- | E(kin)+E(total)=151.704 E(kin)=37.712 temperature=2.595 | | Etotal =127.737 grad(E)=0.294 E(BOND)=29.783 E(ANGL)=35.655 | | E(DIHE)=7.013 E(IMPR)=16.865 E(VDW )=35.781 E(ELEC)=101.261 | | E(HARM)=0.000 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=3.845 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 velocity [A/ps] : -0.06837 -0.03168 -0.01410 ang. mom. [amu A/ps] :-149766.73736 200444.93832 -43292.80064 kin. ener. [Kcal/mol] : 1.71197 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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)=-8946.368 E(kin)=3688.062 temperature=253.801 | | Etotal =-12634.430 grad(E)=26.007 E(BOND)=1427.160 E(ANGL)=1254.171 | | E(DIHE)=2276.014 E(IMPR)=389.628 E(VDW )=757.484 E(ELEC)=-18783.286 | | E(HARM)=0.000 E(CDIH)=11.881 E(NCS )=0.000 E(NOE )=32.518 | | 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 634944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9480.232 E(kin)=3674.165 temperature=252.844 | | Etotal =-13154.397 grad(E)=24.614 E(BOND)=1418.549 E(ANGL)=1069.947 | | E(DIHE)=2281.097 E(IMPR)=270.507 E(VDW )=757.931 E(ELEC)=-18988.626 | | E(HARM)=0.000 E(CDIH)=10.946 E(NCS )=0.000 E(NOE )=25.250 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9269.204 E(kin)=3697.518 temperature=254.451 | | Etotal =-12966.722 grad(E)=25.154 E(BOND)=1437.548 E(ANGL)=1104.548 | | E(DIHE)=2285.335 E(IMPR)=285.231 E(VDW )=731.236 E(ELEC)=-18856.550 | | E(HARM)=0.000 E(CDIH)=13.172 E(NCS )=0.000 E(NOE )=32.759 | | 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 50 steps ----------------------- | E(kin)+E(total)=152.573 E(kin)=36.419 temperature=2.506 | | Etotal =130.939 grad(E)=0.380 E(BOND)=28.474 E(ANGL)=45.922 | | E(DIHE)=8.422 E(IMPR)=18.155 E(VDW )=18.579 E(ELEC)=77.729 | | E(HARM)=0.000 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=3.047 | | 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 635391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9559.959 E(kin)=3676.544 temperature=253.008 | | Etotal =-13236.503 grad(E)=24.438 E(BOND)=1401.930 E(ANGL)=1067.637 | | E(DIHE)=2272.003 E(IMPR)=257.052 E(VDW )=875.051 E(ELEC)=-19163.648 | | E(HARM)=0.000 E(CDIH)=17.368 E(NCS )=0.000 E(NOE )=36.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9508.417 E(kin)=3642.558 temperature=250.669 | | Etotal =-13150.975 grad(E)=24.819 E(BOND)=1425.871 E(ANGL)=1079.703 | | E(DIHE)=2271.698 E(IMPR)=270.568 E(VDW )=843.961 E(ELEC)=-19086.386 | | E(HARM)=0.000 E(CDIH)=14.814 E(NCS )=0.000 E(NOE )=28.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.841 E(kin)=29.302 temperature=2.016 | | Etotal =38.596 grad(E)=0.362 E(BOND)=29.008 E(ANGL)=22.447 | | E(DIHE)=5.592 E(IMPR)=9.421 E(VDW )=41.873 E(ELEC)=69.171 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=3.803 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9388.811 E(kin)=3670.038 temperature=252.560 | | Etotal =-13058.848 grad(E)=24.986 E(BOND)=1431.709 E(ANGL)=1092.126 | | E(DIHE)=2278.517 E(IMPR)=277.899 E(VDW )=787.598 E(ELEC)=-18971.468 | | E(HARM)=0.000 E(CDIH)=13.993 E(NCS )=0.000 E(NOE )=30.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.514 E(kin)=42.984 temperature=2.958 | | Etotal =133.434 grad(E)=0.407 E(BOND)=29.330 E(ANGL)=38.219 | | E(DIHE)=9.879 E(IMPR)=16.216 E(VDW )=65.008 E(ELEC)=136.453 | | E(HARM)=0.000 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=3.975 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 636457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9607.723 E(kin)=3632.778 temperature=249.996 | | Etotal =-13240.501 grad(E)=24.455 E(BOND)=1353.141 E(ANGL)=1080.938 | | E(DIHE)=2277.975 E(IMPR)=283.949 E(VDW )=854.574 E(ELEC)=-19132.298 | | E(HARM)=0.000 E(CDIH)=9.572 E(NCS )=0.000 E(NOE )=31.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9584.180 E(kin)=3637.412 temperature=250.315 | | Etotal =-13221.592 grad(E)=24.744 E(BOND)=1412.169 E(ANGL)=1075.176 | | E(DIHE)=2273.665 E(IMPR)=270.305 E(VDW )=879.823 E(ELEC)=-19177.724 | | E(HARM)=0.000 E(CDIH)=13.014 E(NCS )=0.000 E(NOE )=31.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.880 E(kin)=24.339 temperature=1.675 | | Etotal =24.987 grad(E)=0.207 E(BOND)=26.952 E(ANGL)=20.915 | | E(DIHE)=7.532 E(IMPR)=7.945 E(VDW )=27.702 E(ELEC)=26.083 | | E(HARM)=0.000 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=3.721 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9453.934 E(kin)=3659.162 temperature=251.812 | | Etotal =-13113.096 grad(E)=24.905 E(BOND)=1425.196 E(ANGL)=1086.476 | | E(DIHE)=2276.900 E(IMPR)=275.368 E(VDW )=818.340 E(ELEC)=-19040.220 | | E(HARM)=0.000 E(CDIH)=13.667 E(NCS )=0.000 E(NOE )=31.178 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.974 E(kin)=40.814 temperature=2.809 | | Etotal =134.028 grad(E)=0.371 E(BOND)=30.008 E(ANGL)=34.401 | | E(DIHE)=9.444 E(IMPR)=14.462 E(VDW )=70.450 E(ELEC)=148.638 | | E(HARM)=0.000 E(CDIH)=3.122 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 | ------------------------------------------------------------------------------- NBONDS: found 637928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9582.339 E(kin)=3637.341 temperature=250.310 | | Etotal =-13219.680 grad(E)=24.898 E(BOND)=1355.073 E(ANGL)=1090.172 | | E(DIHE)=2270.692 E(IMPR)=281.316 E(VDW )=892.665 E(ELEC)=-19158.201 | | E(HARM)=0.000 E(CDIH)=10.453 E(NCS )=0.000 E(NOE )=38.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9592.425 E(kin)=3630.580 temperature=249.845 | | Etotal =-13223.006 grad(E)=24.735 E(BOND)=1413.150 E(ANGL)=1084.843 | | E(DIHE)=2269.092 E(IMPR)=273.627 E(VDW )=829.309 E(ELEC)=-19137.289 | | E(HARM)=0.000 E(CDIH)=11.029 E(NCS )=0.000 E(NOE )=33.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.648 E(kin)=19.878 temperature=1.368 | | Etotal =21.196 grad(E)=0.139 E(BOND)=28.060 E(ANGL)=19.410 | | E(DIHE)=5.969 E(IMPR)=9.425 E(VDW )=29.015 E(ELEC)=22.857 | | E(HARM)=0.000 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=4.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9488.557 E(kin)=3652.017 temperature=251.320 | | Etotal =-13140.574 grad(E)=24.863 E(BOND)=1422.185 E(ANGL)=1086.068 | | E(DIHE)=2274.948 E(IMPR)=274.933 E(VDW )=821.082 E(ELEC)=-19064.487 | | E(HARM)=0.000 E(CDIH)=13.008 E(NCS )=0.000 E(NOE )=31.691 | | 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)=151.870 E(kin)=38.747 temperature=2.666 | | Etotal =125.897 grad(E)=0.337 E(BOND)=29.990 E(ANGL)=31.341 | | E(DIHE)=9.340 E(IMPR)=13.403 E(VDW )=62.892 E(ELEC)=135.894 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=4.094 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 velocity [A/ps] : 0.00024 -0.00916 -0.00574 ang. mom. [amu A/ps] :-175670.03854-239407.93931 -99803.06754 kin. ener. [Kcal/mol] : 0.03406 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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)=-9850.739 E(kin)=3264.716 temperature=224.667 | | Etotal =-13115.455 grad(E)=25.850 E(BOND)=1333.850 E(ANGL)=1130.442 | | E(DIHE)=2270.692 E(IMPR)=366.494 E(VDW )=892.665 E(ELEC)=-19158.201 | | E(HARM)=0.000 E(CDIH)=10.453 E(NCS )=0.000 E(NOE )=38.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10319.050 E(kin)=3319.039 temperature=228.406 | | Etotal =-13638.089 grad(E)=24.074 E(BOND)=1284.756 E(ANGL)=1012.852 | | E(DIHE)=2274.315 E(IMPR)=274.523 E(VDW )=874.928 E(ELEC)=-19396.724 | | E(HARM)=0.000 E(CDIH)=9.447 E(NCS )=0.000 E(NOE )=27.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10134.530 E(kin)=3327.354 temperature=228.978 | | Etotal =-13461.885 grad(E)=24.507 E(BOND)=1356.594 E(ANGL)=1035.795 | | E(DIHE)=2269.886 E(IMPR)=271.723 E(VDW )=853.366 E(ELEC)=-19293.100 | | E(HARM)=0.000 E(CDIH)=10.470 E(NCS )=0.000 E(NOE )=33.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.154 E(kin)=32.590 temperature=2.243 | | Etotal =124.062 grad(E)=0.343 E(BOND)=32.448 E(ANGL)=27.904 | | E(DIHE)=5.431 E(IMPR)=13.821 E(VDW )=31.131 E(ELEC)=82.878 | | E(HARM)=0.000 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=3.789 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 640451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10423.177 E(kin)=3311.190 temperature=227.866 | | Etotal =-13734.367 grad(E)=23.984 E(BOND)=1313.165 E(ANGL)=976.256 | | E(DIHE)=2287.979 E(IMPR)=259.712 E(VDW )=940.235 E(ELEC)=-19551.998 | | E(HARM)=0.000 E(CDIH)=10.368 E(NCS )=0.000 E(NOE )=29.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10366.766 E(kin)=3282.299 temperature=225.877 | | Etotal =-13649.064 grad(E)=24.059 E(BOND)=1330.858 E(ANGL)=1003.223 | | E(DIHE)=2275.973 E(IMPR)=257.840 E(VDW )=926.305 E(ELEC)=-19487.783 | | E(HARM)=0.000 E(CDIH)=13.447 E(NCS )=0.000 E(NOE )=31.074 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.516 E(kin)=22.870 temperature=1.574 | | Etotal =33.746 grad(E)=0.189 E(BOND)=21.437 E(ANGL)=17.394 | | E(DIHE)=7.187 E(IMPR)=9.639 E(VDW )=46.373 E(ELEC)=53.498 | | E(HARM)=0.000 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=3.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10250.648 E(kin)=3304.826 temperature=227.428 | | Etotal =-13555.474 grad(E)=24.283 E(BOND)=1343.726 E(ANGL)=1019.509 | | E(DIHE)=2272.930 E(IMPR)=264.781 E(VDW )=889.835 E(ELEC)=-19390.441 | | E(HARM)=0.000 E(CDIH)=11.958 E(NCS )=0.000 E(NOE )=32.228 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.200 E(kin)=36.056 temperature=2.481 | | Etotal =130.476 grad(E)=0.356 E(BOND)=30.361 E(ANGL)=28.387 | | E(DIHE)=7.060 E(IMPR)=13.790 E(VDW )=53.757 E(ELEC)=119.753 | | E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=3.949 | | 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 641960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10514.490 E(kin)=3263.488 temperature=224.583 | | Etotal =-13777.978 grad(E)=23.563 E(BOND)=1297.531 E(ANGL)=974.124 | | E(DIHE)=2273.076 E(IMPR)=248.127 E(VDW )=977.251 E(ELEC)=-19592.504 | | E(HARM)=0.000 E(CDIH)=13.486 E(NCS )=0.000 E(NOE )=30.931 | | 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)=-10477.004 E(kin)=3278.841 temperature=225.639 | | Etotal =-13755.845 grad(E)=23.807 E(BOND)=1323.434 E(ANGL)=971.983 | | E(DIHE)=2275.960 E(IMPR)=253.922 E(VDW )=944.896 E(ELEC)=-19570.826 | | E(HARM)=0.000 E(CDIH)=13.602 E(NCS )=0.000 E(NOE )=31.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.642 E(kin)=21.881 temperature=1.506 | | Etotal =25.870 grad(E)=0.151 E(BOND)=24.557 E(ANGL)=15.405 | | E(DIHE)=5.581 E(IMPR)=10.096 E(VDW )=16.807 E(ELEC)=28.296 | | E(HARM)=0.000 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=2.475 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10326.100 E(kin)=3296.165 temperature=226.832 | | Etotal =-13622.265 grad(E)=24.124 E(BOND)=1336.962 E(ANGL)=1003.667 | | E(DIHE)=2273.940 E(IMPR)=261.162 E(VDW )=908.189 E(ELEC)=-19450.570 | | E(HARM)=0.000 E(CDIH)=12.506 E(NCS )=0.000 E(NOE )=31.880 | | 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 150 steps ----------------------- | E(kin)+E(total)=165.468 E(kin)=34.298 temperature=2.360 | | Etotal =143.159 grad(E)=0.377 E(BOND)=30.117 E(ANGL)=33.441 | | E(DIHE)=6.756 E(IMPR)=13.673 E(VDW )=51.908 E(ELEC)=130.607 | | E(HARM)=0.000 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=3.561 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 643033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10450.396 E(kin)=3259.315 temperature=224.296 | | Etotal =-13709.711 grad(E)=24.081 E(BOND)=1318.408 E(ANGL)=1008.189 | | E(DIHE)=2279.353 E(IMPR)=270.975 E(VDW )=966.032 E(ELEC)=-19583.544 | | E(HARM)=0.000 E(CDIH)=5.837 E(NCS )=0.000 E(NOE )=25.039 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10489.241 E(kin)=3262.384 temperature=224.507 | | Etotal =-13751.625 grad(E)=23.807 E(BOND)=1324.494 E(ANGL)=982.593 | | E(DIHE)=2274.996 E(IMPR)=247.260 E(VDW )=980.281 E(ELEC)=-19602.417 | | E(HARM)=0.000 E(CDIH)=11.185 E(NCS )=0.000 E(NOE )=29.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.954 E(kin)=16.594 temperature=1.142 | | Etotal =25.968 grad(E)=0.164 E(BOND)=28.491 E(ANGL)=15.387 | | E(DIHE)=7.996 E(IMPR)=7.920 E(VDW )=22.704 E(ELEC)=35.878 | | E(HARM)=0.000 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=3.016 | | 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)=-10366.885 E(kin)=3287.719 temperature=226.250 | | Etotal =-13654.605 grad(E)=24.045 E(BOND)=1333.845 E(ANGL)=998.398 | | E(DIHE)=2274.204 E(IMPR)=257.686 E(VDW )=926.212 E(ELEC)=-19488.531 | | E(HARM)=0.000 E(CDIH)=12.176 E(NCS )=0.000 E(NOE )=31.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=160.018 E(kin)=34.133 temperature=2.349 | | Etotal =136.664 grad(E)=0.364 E(BOND)=30.205 E(ANGL)=31.324 | | E(DIHE)=7.101 E(IMPR)=13.861 E(VDW )=55.894 E(ELEC)=132.056 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=3.530 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 velocity [A/ps] : 0.02526 0.05571 -0.03238 ang. mom. [amu A/ps] : 23833.98023 116714.05139 16314.77814 kin. ener. [Kcal/mol] : 1.39513 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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)=-10772.263 E(kin)=2903.442 temperature=199.806 | | Etotal =-13675.705 grad(E)=24.250 E(BOND)=1296.609 E(ANGL)=1045.945 | | E(DIHE)=2279.353 E(IMPR)=289.024 E(VDW )=966.032 E(ELEC)=-19583.544 | | E(HARM)=0.000 E(CDIH)=5.837 E(NCS )=0.000 E(NOE )=25.039 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 643848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11189.184 E(kin)=2926.503 temperature=201.393 | | Etotal =-14115.687 grad(E)=22.594 E(BOND)=1219.174 E(ANGL)=905.590 | | E(DIHE)=2294.028 E(IMPR)=242.248 E(VDW )=988.824 E(ELEC)=-19803.027 | | E(HARM)=0.000 E(CDIH)=9.579 E(NCS )=0.000 E(NOE )=27.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11013.102 E(kin)=2956.788 temperature=203.477 | | Etotal =-13969.890 grad(E)=23.239 E(BOND)=1268.207 E(ANGL)=932.826 | | E(DIHE)=2280.597 E(IMPR)=239.851 E(VDW )=939.441 E(ELEC)=-19670.991 | | E(HARM)=0.000 E(CDIH)=10.898 E(NCS )=0.000 E(NOE )=29.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.630 E(kin)=23.715 temperature=1.632 | | Etotal =116.499 grad(E)=0.319 E(BOND)=32.902 E(ANGL)=27.476 | | E(DIHE)=4.861 E(IMPR)=11.380 E(VDW )=20.617 E(ELEC)=73.534 | | E(HARM)=0.000 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=3.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11305.750 E(kin)=2915.227 temperature=200.617 | | Etotal =-14220.977 grad(E)=22.619 E(BOND)=1243.839 E(ANGL)=884.430 | | E(DIHE)=2269.569 E(IMPR)=246.791 E(VDW )=1024.894 E(ELEC)=-19929.260 | | E(HARM)=0.000 E(CDIH)=8.487 E(NCS )=0.000 E(NOE )=30.273 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11250.094 E(kin)=2920.336 temperature=200.968 | | Etotal =-14170.430 grad(E)=22.792 E(BOND)=1252.868 E(ANGL)=902.303 | | E(DIHE)=2277.815 E(IMPR)=227.976 E(VDW )=987.575 E(ELEC)=-19857.098 | | E(HARM)=0.000 E(CDIH)=9.696 E(NCS )=0.000 E(NOE )=28.436 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.853 E(kin)=20.851 temperature=1.435 | | Etotal =46.769 grad(E)=0.185 E(BOND)=25.853 E(ANGL)=15.864 | | E(DIHE)=8.533 E(IMPR)=6.097 E(VDW )=23.588 E(ELEC)=53.077 | | E(HARM)=0.000 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=3.055 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11131.598 E(kin)=2938.562 temperature=202.222 | | Etotal =-14070.160 grad(E)=23.015 E(BOND)=1260.538 E(ANGL)=917.564 | | E(DIHE)=2279.206 E(IMPR)=233.913 E(VDW )=963.508 E(ELEC)=-19764.045 | | E(HARM)=0.000 E(CDIH)=10.297 E(NCS )=0.000 E(NOE )=28.858 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.987 E(kin)=28.823 temperature=1.984 | | Etotal =133.917 grad(E)=0.343 E(BOND)=30.566 E(ANGL)=27.133 | | E(DIHE)=7.082 E(IMPR)=10.890 E(VDW )=32.710 E(ELEC)=113.010 | | E(HARM)=0.000 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=3.183 | | 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 642573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11288.959 E(kin)=2918.111 temperature=200.815 | | Etotal =-14207.071 grad(E)=22.753 E(BOND)=1229.881 E(ANGL)=890.764 | | E(DIHE)=2266.702 E(IMPR)=222.692 E(VDW )=1012.601 E(ELEC)=-19862.732 | | E(HARM)=0.000 E(CDIH)=7.680 E(NCS )=0.000 E(NOE )=25.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11289.088 E(kin)=2904.676 temperature=199.891 | | Etotal =-14193.764 grad(E)=22.745 E(BOND)=1238.158 E(ANGL)=894.350 | | E(DIHE)=2265.342 E(IMPR)=230.034 E(VDW )=999.075 E(ELEC)=-19860.858 | | E(HARM)=0.000 E(CDIH)=10.038 E(NCS )=0.000 E(NOE )=30.097 | | 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)=16.502 E(kin)=19.173 temperature=1.319 | | Etotal =23.204 grad(E)=0.142 E(BOND)=22.367 E(ANGL)=15.980 | | E(DIHE)=3.043 E(IMPR)=7.730 E(VDW )=16.680 E(ELEC)=43.550 | | E(HARM)=0.000 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=4.244 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11184.095 E(kin)=2927.267 temperature=201.445 | | Etotal =-14111.362 grad(E)=22.925 E(BOND)=1253.078 E(ANGL)=909.826 | | E(DIHE)=2274.585 E(IMPR)=232.620 E(VDW )=975.364 E(ELEC)=-19796.316 | | E(HARM)=0.000 E(CDIH)=10.211 E(NCS )=0.000 E(NOE )=29.271 | | 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 150 steps ----------------------- | E(kin)+E(total)=145.622 E(kin)=30.521 temperature=2.100 | | Etotal =124.621 grad(E)=0.319 E(BOND)=30.015 E(ANGL)=26.376 | | E(DIHE)=8.902 E(IMPR)=10.115 E(VDW )=32.972 E(ELEC)=105.968 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=3.619 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11291.734 E(kin)=2914.622 temperature=200.575 | | Etotal =-14206.356 grad(E)=22.727 E(BOND)=1226.974 E(ANGL)=888.704 | | E(DIHE)=2271.749 E(IMPR)=240.507 E(VDW )=992.826 E(ELEC)=-19862.874 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=30.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11280.809 E(kin)=2906.221 temperature=199.997 | | Etotal =-14187.030 grad(E)=22.769 E(BOND)=1245.308 E(ANGL)=900.516 | | E(DIHE)=2267.098 E(IMPR)=230.047 E(VDW )=1016.524 E(ELEC)=-19883.137 | | E(HARM)=0.000 E(CDIH)=8.539 E(NCS )=0.000 E(NOE )=28.075 | | 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)=9.881 E(kin)=22.350 temperature=1.538 | | Etotal =22.735 grad(E)=0.186 E(BOND)=29.951 E(ANGL)=16.834 | | E(DIHE)=5.592 E(IMPR)=12.733 E(VDW )=14.128 E(ELEC)=24.137 | | E(HARM)=0.000 E(CDIH)=1.387 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 200 steps ----------------------------- | E(kin)+E(total)=-11208.274 E(kin)=2922.005 temperature=201.083 | | Etotal =-14130.279 grad(E)=22.886 E(BOND)=1251.135 E(ANGL)=907.499 | | E(DIHE)=2272.713 E(IMPR)=231.977 E(VDW )=985.654 E(ELEC)=-19818.021 | | E(HARM)=0.000 E(CDIH)=9.793 E(NCS )=0.000 E(NOE )=28.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.976 E(kin)=30.109 temperature=2.072 | | Etotal =113.361 grad(E)=0.299 E(BOND)=30.187 E(ANGL)=24.675 | | E(DIHE)=8.818 E(IMPR)=10.886 E(VDW )=34.394 E(ELEC)=99.904 | | E(HARM)=0.000 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=4.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 velocity [A/ps] : -0.01326 0.01319 0.00964 ang. mom. [amu A/ps] : 2170.50761 -40306.55246 107337.10910 kin. ener. [Kcal/mol] : 0.12895 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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)=-11588.764 E(kin)=2594.346 temperature=178.535 | | Etotal =-14183.110 grad(E)=22.797 E(BOND)=1210.192 E(ANGL)=921.971 | | E(DIHE)=2271.749 E(IMPR)=247.268 E(VDW )=992.826 E(ELEC)=-19862.874 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=30.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12008.591 E(kin)=2525.619 temperature=173.805 | | Etotal =-14534.209 grad(E)=21.824 E(BOND)=1194.898 E(ANGL)=829.054 | | E(DIHE)=2264.703 E(IMPR)=205.871 E(VDW )=1000.136 E(ELEC)=-20071.126 | | E(HARM)=0.000 E(CDIH)=10.229 E(NCS )=0.000 E(NOE )=32.026 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11855.590 E(kin)=2592.954 temperature=178.439 | | Etotal =-14448.544 grad(E)=21.809 E(BOND)=1192.065 E(ANGL)=847.785 | | E(DIHE)=2269.315 E(IMPR)=209.353 E(VDW )=990.736 E(ELEC)=-19996.435 | | E(HARM)=0.000 E(CDIH)=8.465 E(NCS )=0.000 E(NOE )=30.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.328 E(kin)=31.746 temperature=2.185 | | Etotal =100.757 grad(E)=0.290 E(BOND)=23.590 E(ANGL)=25.078 | | E(DIHE)=4.936 E(IMPR)=11.197 E(VDW )=10.960 E(ELEC)=62.662 | | E(HARM)=0.000 E(CDIH)=1.378 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 | ------------------------------------------------------------------------------- NBONDS: found 643755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12114.697 E(kin)=2533.436 temperature=174.343 | | Etotal =-14648.133 grad(E)=21.341 E(BOND)=1185.897 E(ANGL)=818.174 | | E(DIHE)=2270.818 E(IMPR)=191.319 E(VDW )=1095.442 E(ELEC)=-20244.058 | | E(HARM)=0.000 E(CDIH)=8.261 E(NCS )=0.000 E(NOE )=26.013 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12088.396 E(kin)=2555.565 temperature=175.866 | | Etotal =-14643.961 grad(E)=21.327 E(BOND)=1168.452 E(ANGL)=804.387 | | E(DIHE)=2267.836 E(IMPR)=201.017 E(VDW )=1050.088 E(ELEC)=-20176.209 | | E(HARM)=0.000 E(CDIH)=9.818 E(NCS )=0.000 E(NOE )=30.650 | | 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)=36.629 E(kin)=24.393 temperature=1.679 | | Etotal =32.287 grad(E)=0.131 E(BOND)=16.374 E(ANGL)=15.031 | | E(DIHE)=2.737 E(IMPR)=7.572 E(VDW )=27.099 E(ELEC)=45.664 | | E(HARM)=0.000 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=3.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11971.993 E(kin)=2574.260 temperature=177.152 | | Etotal =-14546.252 grad(E)=21.568 E(BOND)=1180.258 E(ANGL)=826.086 | | E(DIHE)=2268.575 E(IMPR)=205.185 E(VDW )=1020.412 E(ELEC)=-20086.322 | | E(HARM)=0.000 E(CDIH)=9.142 E(NCS )=0.000 E(NOE )=30.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.734 E(kin)=33.925 temperature=2.335 | | Etotal =123.062 grad(E)=0.330 E(BOND)=23.488 E(ANGL)=29.971 | | E(DIHE)=4.059 E(IMPR)=10.427 E(VDW )=36.165 E(ELEC)=105.287 | | E(HARM)=0.000 E(CDIH)=1.634 E(NCS )=0.000 E(NOE )=3.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12140.319 E(kin)=2505.294 temperature=172.406 | | Etotal =-14645.612 grad(E)=21.246 E(BOND)=1184.256 E(ANGL)=811.826 | | E(DIHE)=2280.734 E(IMPR)=202.553 E(VDW )=1110.099 E(ELEC)=-20275.742 | | E(HARM)=0.000 E(CDIH)=7.805 E(NCS )=0.000 E(NOE )=32.857 | | 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)=-12136.424 E(kin)=2545.547 temperature=175.176 | | Etotal =-14681.971 grad(E)=21.206 E(BOND)=1168.926 E(ANGL)=808.580 | | E(DIHE)=2274.647 E(IMPR)=200.598 E(VDW )=1095.512 E(ELEC)=-20265.678 | | E(HARM)=0.000 E(CDIH)=8.711 E(NCS )=0.000 E(NOE )=26.733 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.603 E(kin)=16.101 temperature=1.108 | | Etotal =17.296 grad(E)=0.123 E(BOND)=15.144 E(ANGL)=12.317 | | E(DIHE)=5.715 E(IMPR)=5.455 E(VDW )=14.277 E(ELEC)=26.261 | | E(HARM)=0.000 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=2.654 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12026.803 E(kin)=2564.689 temperature=176.494 | | Etotal =-14591.492 grad(E)=21.447 E(BOND)=1176.481 E(ANGL)=820.251 | | E(DIHE)=2270.599 E(IMPR)=203.656 E(VDW )=1045.445 E(ELEC)=-20146.107 | | E(HARM)=0.000 E(CDIH)=8.998 E(NCS )=0.000 E(NOE )=29.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.567 E(kin)=32.201 temperature=2.216 | | Etotal =119.537 grad(E)=0.327 E(BOND)=21.743 E(ANGL)=26.787 | | E(DIHE)=5.483 E(IMPR)=9.332 E(VDW )=46.832 E(ELEC)=121.527 | | E(HARM)=0.000 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=3.822 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12117.674 E(kin)=2578.713 temperature=177.459 | | Etotal =-14696.387 grad(E)=20.888 E(BOND)=1173.403 E(ANGL)=816.158 | | E(DIHE)=2268.872 E(IMPR)=186.811 E(VDW )=1068.796 E(ELEC)=-20245.512 | | E(HARM)=0.000 E(CDIH)=7.262 E(NCS )=0.000 E(NOE )=27.823 | | 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)=-12119.098 E(kin)=2541.609 temperature=174.905 | | Etotal =-14660.707 grad(E)=21.203 E(BOND)=1165.256 E(ANGL)=807.311 | | E(DIHE)=2265.947 E(IMPR)=202.140 E(VDW )=1102.517 E(ELEC)=-20238.528 | | E(HARM)=0.000 E(CDIH)=7.671 E(NCS )=0.000 E(NOE )=26.979 | | 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)=8.450 E(kin)=19.307 temperature=1.329 | | Etotal =18.593 grad(E)=0.107 E(BOND)=17.046 E(ANGL)=10.565 | | E(DIHE)=5.792 E(IMPR)=6.594 E(VDW )=28.312 E(ELEC)=31.726 | | E(HARM)=0.000 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=2.786 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12049.877 E(kin)=2558.919 temperature=176.097 | | Etotal =-14608.796 grad(E)=21.386 E(BOND)=1173.675 E(ANGL)=817.016 | | E(DIHE)=2269.436 E(IMPR)=203.277 E(VDW )=1059.713 E(ELEC)=-20169.212 | | E(HARM)=0.000 E(CDIH)=8.666 E(NCS )=0.000 E(NOE )=28.634 | | 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 200 steps ----------------------- | E(kin)+E(total)=130.667 E(kin)=31.157 temperature=2.144 | | Etotal =108.174 grad(E)=0.307 E(BOND)=21.233 E(ANGL)=24.443 | | E(DIHE)=5.915 E(IMPR)=8.753 E(VDW )=49.558 E(ELEC)=113.709 | | E(HARM)=0.000 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=3.716 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 velocity [A/ps] : -0.01757 0.01608 0.01987 ang. mom. [amu A/ps] : -9828.63195 198678.47884 -35107.81055 kin. ener. [Kcal/mol] : 0.28024 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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)=-12466.340 E(kin)=2201.965 temperature=151.532 | | Etotal =-14668.305 grad(E)=21.014 E(BOND)=1163.848 E(ANGL)=846.833 | | E(DIHE)=2268.872 E(IMPR)=193.772 E(VDW )=1068.796 E(ELEC)=-20245.512 | | E(HARM)=0.000 E(CDIH)=7.262 E(NCS )=0.000 E(NOE )=27.823 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12878.413 E(kin)=2176.659 temperature=149.791 | | Etotal =-15055.072 grad(E)=19.829 E(BOND)=1089.449 E(ANGL)=743.844 | | E(DIHE)=2257.464 E(IMPR)=185.292 E(VDW )=1104.374 E(ELEC)=-20474.149 | | E(HARM)=0.000 E(CDIH)=7.252 E(NCS )=0.000 E(NOE )=31.402 | | 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)=-12713.697 E(kin)=2229.575 temperature=153.432 | | Etotal =-14943.272 grad(E)=19.955 E(BOND)=1087.709 E(ANGL)=748.318 | | E(DIHE)=2261.889 E(IMPR)=183.532 E(VDW )=1076.559 E(ELEC)=-20335.444 | | E(HARM)=0.000 E(CDIH)=6.450 E(NCS )=0.000 E(NOE )=27.716 | | 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)=120.382 E(kin)=26.304 temperature=1.810 | | Etotal =103.891 grad(E)=0.360 E(BOND)=24.618 E(ANGL)=28.608 | | E(DIHE)=3.104 E(IMPR)=7.025 E(VDW )=24.088 E(ELEC)=86.699 | | E(HARM)=0.000 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=2.229 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12958.619 E(kin)=2167.763 temperature=149.179 | | Etotal =-15126.382 grad(E)=19.783 E(BOND)=1102.186 E(ANGL)=712.484 | | E(DIHE)=2257.875 E(IMPR)=186.513 E(VDW )=1177.912 E(ELEC)=-20600.856 | | E(HARM)=0.000 E(CDIH)=11.998 E(NCS )=0.000 E(NOE )=25.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12928.255 E(kin)=2189.235 temperature=150.656 | | Etotal =-15117.490 grad(E)=19.511 E(BOND)=1074.247 E(ANGL)=721.262 | | E(DIHE)=2260.026 E(IMPR)=183.299 E(VDW )=1151.445 E(ELEC)=-20541.736 | | E(HARM)=0.000 E(CDIH)=7.859 E(NCS )=0.000 E(NOE )=26.108 | | 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)=20.803 E(kin)=17.207 temperature=1.184 | | Etotal =22.730 grad(E)=0.171 E(BOND)=21.264 E(ANGL)=15.914 | | E(DIHE)=3.719 E(IMPR)=6.315 E(VDW )=33.727 E(ELEC)=46.926 | | E(HARM)=0.000 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=2.281 | | E(COUP)=0.000 E(CARB)=0.000 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)=-12820.976 E(kin)=2209.405 temperature=152.044 | | Etotal =-15030.381 grad(E)=19.733 E(BOND)=1080.978 E(ANGL)=734.790 | | E(DIHE)=2260.957 E(IMPR)=183.415 E(VDW )=1114.002 E(ELEC)=-20438.590 | | E(HARM)=0.000 E(CDIH)=7.154 E(NCS )=0.000 E(NOE )=26.912 | | 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 100 steps ----------------------- | E(kin)+E(total)=137.736 E(kin)=30.013 temperature=2.065 | | Etotal =115.078 grad(E)=0.359 E(BOND)=23.967 E(ANGL)=26.811 | | E(DIHE)=3.550 E(IMPR)=6.680 E(VDW )=47.548 E(ELEC)=124.493 | | E(HARM)=0.000 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=2.394 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12978.317 E(kin)=2210.630 temperature=152.128 | | Etotal =-15188.947 grad(E)=19.413 E(BOND)=1038.000 E(ANGL)=715.463 | | E(DIHE)=2256.741 E(IMPR)=171.936 E(VDW )=1128.344 E(ELEC)=-20536.536 | | E(HARM)=0.000 E(CDIH)=6.539 E(NCS )=0.000 E(NOE )=30.565 | | 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)=-12985.593 E(kin)=2182.938 temperature=150.223 | | Etotal =-15168.530 grad(E)=19.372 E(BOND)=1061.797 E(ANGL)=714.867 | | E(DIHE)=2262.069 E(IMPR)=180.014 E(VDW )=1146.098 E(ELEC)=-20569.947 | | E(HARM)=0.000 E(CDIH)=9.313 E(NCS )=0.000 E(NOE )=27.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.407 E(kin)=17.644 temperature=1.214 | | Etotal =17.994 grad(E)=0.153 E(BOND)=21.335 E(ANGL)=12.413 | | E(DIHE)=3.651 E(IMPR)=4.408 E(VDW )=12.420 E(ELEC)=24.559 | | E(HARM)=0.000 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=4.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12875.848 E(kin)=2200.583 temperature=151.437 | | Etotal =-15076.431 grad(E)=19.612 E(BOND)=1074.584 E(ANGL)=728.149 | | E(DIHE)=2261.328 E(IMPR)=182.282 E(VDW )=1124.701 E(ELEC)=-20482.376 | | E(HARM)=0.000 E(CDIH)=7.874 E(NCS )=0.000 E(NOE )=27.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.823 E(kin)=29.325 temperature=2.018 | | Etotal =114.794 grad(E)=0.350 E(BOND)=24.828 E(ANGL)=24.876 | | E(DIHE)=3.622 E(IMPR)=6.229 E(VDW )=42.280 E(ELEC)=119.866 | | E(HARM)=0.000 E(CDIH)=1.977 E(NCS )=0.000 E(NOE )=3.114 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 651626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12998.997 E(kin)=2205.669 temperature=151.787 | | Etotal =-15204.666 grad(E)=19.294 E(BOND)=1054.761 E(ANGL)=742.281 | | E(DIHE)=2244.208 E(IMPR)=186.610 E(VDW )=1143.448 E(ELEC)=-20617.011 | | E(HARM)=0.000 E(CDIH)=7.989 E(NCS )=0.000 E(NOE )=33.048 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12980.565 E(kin)=2182.189 temperature=150.171 | | Etotal =-15162.754 grad(E)=19.375 E(BOND)=1065.658 E(ANGL)=727.503 | | E(DIHE)=2249.414 E(IMPR)=180.265 E(VDW )=1133.059 E(ELEC)=-20558.617 | | E(HARM)=0.000 E(CDIH)=8.375 E(NCS )=0.000 E(NOE )=31.591 | | 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)=10.134 E(kin)=16.961 temperature=1.167 | | Etotal =20.404 grad(E)=0.174 E(BOND)=18.535 E(ANGL)=13.092 | | E(DIHE)=4.315 E(IMPR)=7.859 E(VDW )=13.756 E(ELEC)=40.712 | | E(HARM)=0.000 E(CDIH)=1.353 E(NCS )=0.000 E(NOE )=2.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12902.027 E(kin)=2195.984 temperature=151.121 | | Etotal =-15098.012 grad(E)=19.553 E(BOND)=1072.352 E(ANGL)=727.987 | | E(DIHE)=2258.349 E(IMPR)=181.778 E(VDW )=1126.790 E(ELEC)=-20501.436 | | E(HARM)=0.000 E(CDIH)=7.999 E(NCS )=0.000 E(NOE )=28.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.973 E(kin)=27.935 temperature=1.922 | | Etotal =106.698 grad(E)=0.332 E(BOND)=23.731 E(ANGL)=22.517 | | E(DIHE)=6.412 E(IMPR)=6.731 E(VDW )=37.431 E(ELEC)=110.816 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=3.571 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 velocity [A/ps] : 0.02215 -0.01919 0.00883 ang. mom. [amu A/ps] : -76518.39400 113057.76469 -14809.37818 kin. ener. [Kcal/mol] : 0.27296 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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)=-13330.546 E(kin)=1839.268 temperature=126.573 | | Etotal =-15169.814 grad(E)=19.483 E(BOND)=1054.761 E(ANGL)=773.195 | | E(DIHE)=2244.208 E(IMPR)=190.547 E(VDW )=1143.448 E(ELEC)=-20617.011 | | E(HARM)=0.000 E(CDIH)=7.989 E(NCS )=0.000 E(NOE )=33.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13704.882 E(kin)=1824.169 temperature=125.533 | | Etotal =-15529.051 grad(E)=18.142 E(BOND)=991.941 E(ANGL)=652.204 | | E(DIHE)=2247.421 E(IMPR)=173.308 E(VDW )=1142.148 E(ELEC)=-20768.029 | | E(HARM)=0.000 E(CDIH)=6.388 E(NCS )=0.000 E(NOE )=25.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13568.408 E(kin)=1861.657 temperature=128.113 | | Etotal =-15430.065 grad(E)=18.524 E(BOND)=1015.527 E(ANGL)=664.977 | | E(DIHE)=2244.026 E(IMPR)=181.704 E(VDW )=1131.969 E(ELEC)=-20706.095 | | E(HARM)=0.000 E(CDIH)=8.799 E(NCS )=0.000 E(NOE )=29.027 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.176 E(kin)=27.602 temperature=1.900 | | Etotal =95.278 grad(E)=0.378 E(BOND)=22.187 E(ANGL)=33.324 | | E(DIHE)=2.349 E(IMPR)=7.501 E(VDW )=12.031 E(ELEC)=52.986 | | E(HARM)=0.000 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=3.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13807.907 E(kin)=1819.550 temperature=125.216 | | Etotal =-15627.457 grad(E)=17.940 E(BOND)=1030.126 E(ANGL)=617.175 | | E(DIHE)=2257.027 E(IMPR)=169.645 E(VDW )=1255.131 E(ELEC)=-20996.659 | | E(HARM)=0.000 E(CDIH)=11.361 E(NCS )=0.000 E(NOE )=28.737 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13767.500 E(kin)=1828.872 temperature=125.857 | | Etotal =-15596.372 grad(E)=18.058 E(BOND)=997.255 E(ANGL)=631.390 | | E(DIHE)=2258.210 E(IMPR)=171.969 E(VDW )=1189.469 E(ELEC)=-20879.644 | | E(HARM)=0.000 E(CDIH)=8.449 E(NCS )=0.000 E(NOE )=26.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.908 E(kin)=15.622 temperature=1.075 | | Etotal =37.126 grad(E)=0.245 E(BOND)=14.025 E(ANGL)=11.866 | | E(DIHE)=3.536 E(IMPR)=6.499 E(VDW )=46.949 E(ELEC)=77.613 | | E(HARM)=0.000 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=3.500 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13667.954 E(kin)=1845.265 temperature=126.985 | | Etotal =-15513.219 grad(E)=18.291 E(BOND)=1006.391 E(ANGL)=648.183 | | E(DIHE)=2251.118 E(IMPR)=176.836 E(VDW )=1160.719 E(ELEC)=-20792.870 | | E(HARM)=0.000 E(CDIH)=8.624 E(NCS )=0.000 E(NOE )=27.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.380 E(kin)=27.779 temperature=1.912 | | Etotal =110.193 grad(E)=0.395 E(BOND)=20.687 E(ANGL)=30.127 | | E(DIHE)=7.701 E(IMPR)=8.540 E(VDW )=44.733 E(ELEC)=109.296 | | E(HARM)=0.000 E(CDIH)=1.529 E(NCS )=0.000 E(NOE )=3.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13797.140 E(kin)=1839.277 temperature=126.573 | | Etotal =-15636.417 grad(E)=17.769 E(BOND)=994.879 E(ANGL)=626.993 | | E(DIHE)=2251.591 E(IMPR)=164.605 E(VDW )=1237.108 E(ELEC)=-20947.736 | | E(HARM)=0.000 E(CDIH)=11.655 E(NCS )=0.000 E(NOE )=24.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13810.526 E(kin)=1815.422 temperature=124.932 | | Etotal =-15625.948 grad(E)=17.955 E(BOND)=993.949 E(ANGL)=620.867 | | E(DIHE)=2259.049 E(IMPR)=169.707 E(VDW )=1265.098 E(ELEC)=-20967.673 | | E(HARM)=0.000 E(CDIH)=8.036 E(NCS )=0.000 E(NOE )=25.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.706 E(kin)=12.666 temperature=0.872 | | Etotal =15.175 grad(E)=0.196 E(BOND)=14.087 E(ANGL)=11.246 | | E(DIHE)=3.769 E(IMPR)=4.539 E(VDW )=12.640 E(ELEC)=20.722 | | E(HARM)=0.000 E(CDIH)=1.293 E(NCS )=0.000 E(NOE )=2.314 | | 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)=-13715.478 E(kin)=1835.317 temperature=126.301 | | Etotal =-15550.795 grad(E)=18.179 E(BOND)=1002.244 E(ANGL)=639.078 | | E(DIHE)=2253.762 E(IMPR)=174.460 E(VDW )=1195.512 E(ELEC)=-20851.137 | | E(HARM)=0.000 E(CDIH)=8.428 E(NCS )=0.000 E(NOE )=26.858 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.665 E(kin)=27.674 temperature=1.904 | | Etotal =104.861 grad(E)=0.377 E(BOND)=19.643 E(ANGL)=28.515 | | E(DIHE)=7.632 E(IMPR)=8.172 E(VDW )=61.712 E(ELEC)=122.054 | | E(HARM)=0.000 E(CDIH)=1.481 E(NCS )=0.000 E(NOE )=3.468 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 654984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13771.856 E(kin)=1829.137 temperature=125.875 | | Etotal =-15600.993 grad(E)=17.926 E(BOND)=994.197 E(ANGL)=640.799 | | E(DIHE)=2248.094 E(IMPR)=181.949 E(VDW )=1237.963 E(ELEC)=-20938.455 | | E(HARM)=0.000 E(CDIH)=7.219 E(NCS )=0.000 E(NOE )=27.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13775.581 E(kin)=1813.161 temperature=124.776 | | Etotal =-15588.741 grad(E)=18.040 E(BOND)=1002.115 E(ANGL)=636.393 | | E(DIHE)=2250.103 E(IMPR)=169.230 E(VDW )=1228.870 E(ELEC)=-20911.872 | | E(HARM)=0.000 E(CDIH)=8.598 E(NCS )=0.000 E(NOE )=27.821 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.968 E(kin)=15.929 temperature=1.096 | | Etotal =21.108 grad(E)=0.126 E(BOND)=16.865 E(ANGL)=13.294 | | E(DIHE)=4.888 E(IMPR)=6.855 E(VDW )=8.121 E(ELEC)=20.919 | | E(HARM)=0.000 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=1.618 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13730.504 E(kin)=1829.778 temperature=125.919 | | Etotal =-15560.282 grad(E)=18.144 E(BOND)=1002.212 E(ANGL)=638.407 | | E(DIHE)=2252.847 E(IMPR)=173.152 E(VDW )=1203.852 E(ELEC)=-20866.321 | | E(HARM)=0.000 E(CDIH)=8.471 E(NCS )=0.000 E(NOE )=27.099 | | 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 200 steps ----------------------- | E(kin)+E(total)=113.097 E(kin)=27.016 temperature=1.859 | | Etotal =92.888 grad(E)=0.338 E(BOND)=18.987 E(ANGL)=25.600 | | E(DIHE)=7.223 E(IMPR)=8.183 E(VDW )=55.511 E(ELEC)=109.425 | | E(HARM)=0.000 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=3.138 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 velocity [A/ps] : -0.00475 -0.01314 -0.00552 ang. mom. [amu A/ps] : -35299.25108 -73718.46706 -92710.43191 kin. ener. [Kcal/mol] : 0.06575 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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)=-14127.857 E(kin)=1449.085 temperature=99.721 | | Etotal =-15576.942 grad(E)=18.064 E(BOND)=994.197 E(ANGL)=664.850 | | E(DIHE)=2248.094 E(IMPR)=181.949 E(VDW )=1237.963 E(ELEC)=-20938.455 | | E(HARM)=0.000 E(CDIH)=7.219 E(NCS )=0.000 E(NOE )=27.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14527.610 E(kin)=1472.847 temperature=101.357 | | Etotal =-16000.457 grad(E)=16.124 E(BOND)=912.065 E(ANGL)=562.728 | | E(DIHE)=2254.564 E(IMPR)=159.829 E(VDW )=1263.450 E(ELEC)=-21185.291 | | E(HARM)=0.000 E(CDIH)=9.244 E(NCS )=0.000 E(NOE )=22.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14371.758 E(kin)=1501.850 temperature=103.353 | | Etotal =-15873.608 grad(E)=16.622 E(BOND)=932.716 E(ANGL)=576.395 | | E(DIHE)=2251.189 E(IMPR)=155.609 E(VDW )=1202.281 E(ELEC)=-21027.796 | | E(HARM)=0.000 E(CDIH)=8.861 E(NCS )=0.000 E(NOE )=27.136 | | 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)=125.141 E(kin)=23.645 temperature=1.627 | | Etotal =107.461 grad(E)=0.377 E(BOND)=23.235 E(ANGL)=22.973 | | E(DIHE)=4.089 E(IMPR)=5.771 E(VDW )=28.143 E(ELEC)=90.057 | | E(HARM)=0.000 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=1.537 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 656054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14576.711 E(kin)=1455.880 temperature=100.189 | | Etotal =-16032.591 grad(E)=16.144 E(BOND)=926.365 E(ANGL)=560.302 | | E(DIHE)=2259.704 E(IMPR)=155.830 E(VDW )=1339.582 E(ELEC)=-21314.359 | | E(HARM)=0.000 E(CDIH)=11.648 E(NCS )=0.000 E(NOE )=28.336 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14552.356 E(kin)=1458.689 temperature=100.382 | | Etotal =-16011.045 grad(E)=16.174 E(BOND)=912.834 E(ANGL)=548.986 | | E(DIHE)=2256.147 E(IMPR)=153.429 E(VDW )=1337.391 E(ELEC)=-21253.819 | | E(HARM)=0.000 E(CDIH)=7.515 E(NCS )=0.000 E(NOE )=26.472 | | 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)=16.923 E(kin)=9.099 temperature=0.626 | | Etotal =19.394 grad(E)=0.159 E(BOND)=16.702 E(ANGL)=9.467 | | E(DIHE)=2.827 E(IMPR)=5.811 E(VDW )=24.753 E(ELEC)=46.473 | | E(HARM)=0.000 E(CDIH)=1.582 E(NCS )=0.000 E(NOE )=3.091 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14462.057 E(kin)=1480.270 temperature=101.867 | | Etotal =-15942.326 grad(E)=16.398 E(BOND)=922.775 E(ANGL)=562.691 | | E(DIHE)=2253.668 E(IMPR)=154.519 E(VDW )=1269.836 E(ELEC)=-21140.807 | | E(HARM)=0.000 E(CDIH)=8.188 E(NCS )=0.000 E(NOE )=26.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.993 E(kin)=28.047 temperature=1.930 | | Etotal =103.364 grad(E)=0.366 E(BOND)=22.544 E(ANGL)=22.282 | | E(DIHE)=4.301 E(IMPR)=5.893 E(VDW )=72.567 E(ELEC)=133.816 | | E(HARM)=0.000 E(CDIH)=1.608 E(NCS )=0.000 E(NOE )=2.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14575.530 E(kin)=1463.028 temperature=100.681 | | Etotal =-16038.558 grad(E)=16.017 E(BOND)=892.273 E(ANGL)=561.703 | | E(DIHE)=2255.620 E(IMPR)=140.801 E(VDW )=1236.961 E(ELEC)=-21158.177 | | E(HARM)=0.000 E(CDIH)=9.077 E(NCS )=0.000 E(NOE )=23.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14583.147 E(kin)=1453.133 temperature=100.000 | | Etotal =-16036.281 grad(E)=16.072 E(BOND)=911.726 E(ANGL)=547.077 | | E(DIHE)=2261.195 E(IMPR)=155.920 E(VDW )=1286.238 E(ELEC)=-21229.859 | | E(HARM)=0.000 E(CDIH)=7.460 E(NCS )=0.000 E(NOE )=23.962 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.343 E(kin)=7.957 temperature=0.548 | | Etotal =8.580 grad(E)=0.096 E(BOND)=18.878 E(ANGL)=10.345 | | E(DIHE)=2.184 E(IMPR)=5.183 E(VDW )=32.142 E(ELEC)=43.130 | | E(HARM)=0.000 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=3.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14502.420 E(kin)=1471.224 temperature=101.245 | | Etotal =-15973.644 grad(E)=16.290 E(BOND)=919.092 E(ANGL)=557.486 | | E(DIHE)=2256.177 E(IMPR)=154.986 E(VDW )=1275.303 E(ELEC)=-21170.491 | | E(HARM)=0.000 E(CDIH)=7.945 E(NCS )=0.000 E(NOE )=25.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.390 E(kin)=26.630 temperature=1.833 | | Etotal =95.441 grad(E)=0.341 E(BOND)=22.017 E(ANGL)=20.515 | | E(DIHE)=5.149 E(IMPR)=5.705 E(VDW )=62.569 E(ELEC)=119.667 | | E(HARM)=0.000 E(CDIH)=1.672 E(NCS )=0.000 E(NOE )=3.219 | | 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 658359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14573.766 E(kin)=1431.706 temperature=98.525 | | Etotal =-16005.472 grad(E)=16.256 E(BOND)=893.985 E(ANGL)=568.093 | | E(DIHE)=2252.391 E(IMPR)=153.156 E(VDW )=1259.612 E(ELEC)=-21168.106 | | E(HARM)=0.000 E(CDIH)=6.765 E(NCS )=0.000 E(NOE )=28.633 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14573.442 E(kin)=1452.418 temperature=99.951 | | Etotal =-16025.860 grad(E)=16.094 E(BOND)=909.611 E(ANGL)=556.360 | | E(DIHE)=2250.895 E(IMPR)=156.608 E(VDW )=1248.335 E(ELEC)=-21180.889 | | E(HARM)=0.000 E(CDIH)=8.033 E(NCS )=0.000 E(NOE )=25.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.093 E(kin)=9.941 temperature=0.684 | | Etotal =10.060 grad(E)=0.108 E(BOND)=24.066 E(ANGL)=12.498 | | E(DIHE)=3.242 E(IMPR)=7.081 E(VDW )=19.258 E(ELEC)=32.561 | | E(HARM)=0.000 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=2.458 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14520.176 E(kin)=1466.523 temperature=100.921 | | Etotal =-15986.698 grad(E)=16.241 E(BOND)=916.722 E(ANGL)=557.204 | | E(DIHE)=2254.857 E(IMPR)=155.391 E(VDW )=1268.561 E(ELEC)=-21173.091 | | E(HARM)=0.000 E(CDIH)=7.967 E(NCS )=0.000 E(NOE )=25.690 | | 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 200 steps ----------------------- | E(kin)+E(total)=107.061 E(kin)=24.958 temperature=1.718 | | Etotal =85.839 grad(E)=0.312 E(BOND)=22.917 E(ANGL)=18.840 | | E(DIHE)=5.267 E(IMPR)=6.118 E(VDW )=56.260 E(ELEC)=105.002 | | E(HARM)=0.000 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=3.061 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 velocity [A/ps] : 0.01165 0.00299 -0.02033 ang. mom. [amu A/ps] : 108316.54950 96151.99394 -21694.13186 kin. ener. [Kcal/mol] : 0.16251 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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)=-14911.408 E(kin)=1094.065 temperature=75.290 | | Etotal =-16005.472 grad(E)=16.256 E(BOND)=893.985 E(ANGL)=568.093 | | E(DIHE)=2252.391 E(IMPR)=153.156 E(VDW )=1259.612 E(ELEC)=-21168.106 | | E(HARM)=0.000 E(CDIH)=6.765 E(NCS )=0.000 E(NOE )=28.633 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 659318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15324.533 E(kin)=1105.136 temperature=76.052 | | Etotal =-16429.669 grad(E)=14.066 E(BOND)=817.338 E(ANGL)=476.775 | | E(DIHE)=2244.530 E(IMPR)=123.888 E(VDW )=1289.368 E(ELEC)=-21410.010 | | E(HARM)=0.000 E(CDIH)=6.979 E(NCS )=0.000 E(NOE )=21.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15168.665 E(kin)=1139.967 temperature=78.449 | | Etotal =-16308.631 grad(E)=14.610 E(BOND)=842.583 E(ANGL)=493.674 | | E(DIHE)=2244.387 E(IMPR)=140.243 E(VDW )=1245.252 E(ELEC)=-21305.242 | | E(HARM)=0.000 E(CDIH)=7.178 E(NCS )=0.000 E(NOE )=23.293 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.114 E(kin)=26.715 temperature=1.838 | | Etotal =103.106 grad(E)=0.453 E(BOND)=19.166 E(ANGL)=24.840 | | E(DIHE)=3.165 E(IMPR)=5.266 E(VDW )=15.206 E(ELEC)=65.301 | | E(HARM)=0.000 E(CDIH)=0.634 E(NCS )=0.000 E(NOE )=1.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15378.063 E(kin)=1103.213 temperature=75.920 | | Etotal =-16481.277 grad(E)=13.971 E(BOND)=834.291 E(ANGL)=466.149 | | E(DIHE)=2248.168 E(IMPR)=132.984 E(VDW )=1402.620 E(ELEC)=-21603.174 | | E(HARM)=0.000 E(CDIH)=10.116 E(NCS )=0.000 E(NOE )=27.570 | | 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)=-15359.049 E(kin)=1096.361 temperature=75.448 | | Etotal =-16455.409 grad(E)=14.033 E(BOND)=829.230 E(ANGL)=459.456 | | E(DIHE)=2250.524 E(IMPR)=134.792 E(VDW )=1367.454 E(ELEC)=-21527.710 | | E(HARM)=0.000 E(CDIH)=7.022 E(NCS )=0.000 E(NOE )=23.824 | | 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)=15.354 E(kin)=8.804 temperature=0.606 | | Etotal =15.233 grad(E)=0.156 E(BOND)=8.912 E(ANGL)=8.034 | | E(DIHE)=2.580 E(IMPR)=3.794 E(VDW )=30.444 E(ELEC)=49.554 | | E(HARM)=0.000 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=2.279 | | E(COUP)=0.000 E(CARB)=0.000 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)=-15263.857 E(kin)=1118.164 temperature=76.948 | | Etotal =-16382.020 grad(E)=14.322 E(BOND)=835.906 E(ANGL)=476.565 | | E(DIHE)=2247.455 E(IMPR)=137.517 E(VDW )=1306.353 E(ELEC)=-21416.476 | | E(HARM)=0.000 E(CDIH)=7.100 E(NCS )=0.000 E(NOE )=23.559 | | 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)=129.929 E(kin)=29.512 temperature=2.031 | | Etotal =104.007 grad(E)=0.445 E(BOND)=16.369 E(ANGL)=25.170 | | E(DIHE)=4.213 E(IMPR)=5.338 E(VDW )=65.669 E(ELEC)=125.431 | | E(HARM)=0.000 E(CDIH)=1.038 E(NCS )=0.000 E(NOE )=2.077 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 659857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15386.917 E(kin)=1107.958 temperature=76.246 | | Etotal =-16494.876 grad(E)=13.843 E(BOND)=825.873 E(ANGL)=461.341 | | E(DIHE)=2255.123 E(IMPR)=132.699 E(VDW )=1346.225 E(ELEC)=-21547.072 | | E(HARM)=0.000 E(CDIH)=8.059 E(NCS )=0.000 E(NOE )=22.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15388.701 E(kin)=1090.994 temperature=75.079 | | Etotal =-16479.695 grad(E)=13.958 E(BOND)=830.682 E(ANGL)=459.469 | | E(DIHE)=2253.464 E(IMPR)=133.800 E(VDW )=1398.323 E(ELEC)=-21586.295 | | E(HARM)=0.000 E(CDIH)=6.956 E(NCS )=0.000 E(NOE )=23.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.523 E(kin)=8.796 temperature=0.605 | | Etotal =8.302 grad(E)=0.113 E(BOND)=7.682 E(ANGL)=9.578 | | E(DIHE)=4.023 E(IMPR)=3.287 E(VDW )=16.276 E(ELEC)=21.326 | | E(HARM)=0.000 E(CDIH)=1.222 E(NCS )=0.000 E(NOE )=1.817 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15305.471 E(kin)=1109.107 temperature=76.325 | | Etotal =-16414.578 grad(E)=14.201 E(BOND)=834.165 E(ANGL)=470.866 | | E(DIHE)=2249.458 E(IMPR)=136.278 E(VDW )=1337.009 E(ELEC)=-21473.083 | | E(HARM)=0.000 E(CDIH)=7.052 E(NCS )=0.000 E(NOE )=23.674 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.334 E(kin)=27.758 temperature=1.910 | | Etotal =96.719 grad(E)=0.407 E(BOND)=14.296 E(ANGL)=22.757 | | E(DIHE)=5.025 E(IMPR)=5.066 E(VDW )=69.591 E(ELEC)=130.571 | | E(HARM)=0.000 E(CDIH)=1.105 E(NCS )=0.000 E(NOE )=2.001 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 660929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15357.553 E(kin)=1073.741 temperature=73.891 | | Etotal =-16431.294 grad(E)=14.113 E(BOND)=830.667 E(ANGL)=476.950 | | E(DIHE)=2257.687 E(IMPR)=134.935 E(VDW )=1282.951 E(ELEC)=-21445.830 | | E(HARM)=0.000 E(CDIH)=6.275 E(NCS )=0.000 E(NOE )=25.072 | | 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)=-15377.237 E(kin)=1085.574 temperature=74.706 | | Etotal =-16462.811 grad(E)=13.985 E(BOND)=824.442 E(ANGL)=466.610 | | E(DIHE)=2248.261 E(IMPR)=131.730 E(VDW )=1283.714 E(ELEC)=-21449.568 | | E(HARM)=0.000 E(CDIH)=7.096 E(NCS )=0.000 E(NOE )=24.904 | | 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)=11.230 E(kin)=7.218 temperature=0.497 | | Etotal =14.330 grad(E)=0.102 E(BOND)=10.016 E(ANGL)=9.676 | | E(DIHE)=3.259 E(IMPR)=3.519 E(VDW )=23.676 E(ELEC)=33.345 | | E(HARM)=0.000 E(CDIH)=0.849 E(NCS )=0.000 E(NOE )=1.144 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15323.413 E(kin)=1103.224 temperature=75.920 | | Etotal =-16426.637 grad(E)=14.147 E(BOND)=831.734 E(ANGL)=469.802 | | E(DIHE)=2249.159 E(IMPR)=135.141 E(VDW )=1323.686 E(ELEC)=-21467.204 | | E(HARM)=0.000 E(CDIH)=7.063 E(NCS )=0.000 E(NOE )=23.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.721 E(kin)=26.358 temperature=1.814 | | Etotal =86.623 grad(E)=0.368 E(BOND)=14.003 E(ANGL)=20.376 | | E(DIHE)=4.676 E(IMPR)=5.121 E(VDW )=65.612 E(ELEC)=114.753 | | E(HARM)=0.000 E(CDIH)=1.047 E(NCS )=0.000 E(NOE )=1.901 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 velocity [A/ps] : 0.00903 0.01070 0.01086 ang. mom. [amu A/ps] : 12448.06794 -65290.90834 -19940.39799 kin. ener. [Kcal/mol] : 0.09145 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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)=-15705.561 E(kin)=725.732 temperature=49.943 | | Etotal =-16431.294 grad(E)=14.113 E(BOND)=830.667 E(ANGL)=476.950 | | E(DIHE)=2257.687 E(IMPR)=134.935 E(VDW )=1282.951 E(ELEC)=-21445.830 | | E(HARM)=0.000 E(CDIH)=6.275 E(NCS )=0.000 E(NOE )=25.072 | | 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 661735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16125.411 E(kin)=744.795 temperature=51.254 | | Etotal =-16870.206 grad(E)=11.330 E(BOND)=751.864 E(ANGL)=377.985 | | E(DIHE)=2241.625 E(IMPR)=118.838 E(VDW )=1377.094 E(ELEC)=-21765.107 | | E(HARM)=0.000 E(CDIH)=7.362 E(NCS )=0.000 E(NOE )=20.133 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15959.942 E(kin)=777.659 temperature=53.516 | | Etotal =-16737.601 grad(E)=12.003 E(BOND)=757.818 E(ANGL)=409.107 | | E(DIHE)=2244.521 E(IMPR)=117.625 E(VDW )=1291.044 E(ELEC)=-21586.546 | | E(HARM)=0.000 E(CDIH)=6.005 E(NCS )=0.000 E(NOE )=22.823 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.763 E(kin)=24.497 temperature=1.686 | | Etotal =109.824 grad(E)=0.545 E(BOND)=16.397 E(ANGL)=20.872 | | E(DIHE)=5.352 E(IMPR)=3.665 E(VDW )=37.081 E(ELEC)=100.443 | | E(HARM)=0.000 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=1.379 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 662238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16181.705 E(kin)=732.337 temperature=50.397 | | Etotal =-16914.041 grad(E)=11.027 E(BOND)=737.106 E(ANGL)=382.448 | | E(DIHE)=2246.377 E(IMPR)=110.845 E(VDW )=1432.906 E(ELEC)=-21858.515 | | E(HARM)=0.000 E(CDIH)=9.560 E(NCS )=0.000 E(NOE )=25.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16154.628 E(kin)=732.937 temperature=50.438 | | Etotal =-16887.564 grad(E)=11.293 E(BOND)=742.429 E(ANGL)=381.932 | | E(DIHE)=2247.542 E(IMPR)=111.782 E(VDW )=1421.881 E(ELEC)=-21820.867 | | E(HARM)=0.000 E(CDIH)=5.756 E(NCS )=0.000 E(NOE )=21.981 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.765 E(kin)=8.152 temperature=0.561 | | Etotal =14.990 grad(E)=0.181 E(BOND)=9.221 E(ANGL)=7.753 | | E(DIHE)=1.962 E(IMPR)=2.618 E(VDW )=15.081 E(ELEC)=31.389 | | E(HARM)=0.000 E(CDIH)=0.937 E(NCS )=0.000 E(NOE )=1.696 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16057.285 E(kin)=755.298 temperature=51.977 | | Etotal =-16812.583 grad(E)=11.648 E(BOND)=750.123 E(ANGL)=395.520 | | E(DIHE)=2246.032 E(IMPR)=114.703 E(VDW )=1356.463 E(ELEC)=-21703.706 | | E(HARM)=0.000 E(CDIH)=5.881 E(NCS )=0.000 E(NOE )=22.402 | | 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 100 steps ----------------------- | E(kin)+E(total)=133.112 E(kin)=28.867 temperature=1.987 | | Etotal =108.467 grad(E)=0.540 E(BOND)=15.367 E(ANGL)=20.796 | | E(DIHE)=4.304 E(IMPR)=4.322 E(VDW )=71.280 E(ELEC)=138.793 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=1.602 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 663826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16168.244 E(kin)=731.195 temperature=50.319 | | Etotal =-16899.440 grad(E)=11.231 E(BOND)=735.842 E(ANGL)=383.367 | | E(DIHE)=2241.380 E(IMPR)=103.893 E(VDW )=1376.201 E(ELEC)=-21766.822 | | E(HARM)=0.000 E(CDIH)=5.144 E(NCS )=0.000 E(NOE )=21.556 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16179.437 E(kin)=725.008 temperature=49.893 | | Etotal =-16904.445 grad(E)=11.189 E(BOND)=736.309 E(ANGL)=382.091 | | E(DIHE)=2246.687 E(IMPR)=109.094 E(VDW )=1417.027 E(ELEC)=-21823.398 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=22.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.861 E(kin)=5.505 temperature=0.379 | | Etotal =8.143 grad(E)=0.138 E(BOND)=8.953 E(ANGL)=5.749 | | E(DIHE)=1.737 E(IMPR)=2.061 E(VDW )=18.873 E(ELEC)=28.526 | | E(HARM)=0.000 E(CDIH)=1.101 E(NCS )=0.000 E(NOE )=1.945 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16098.002 E(kin)=745.201 temperature=51.282 | | Etotal =-16843.204 grad(E)=11.495 E(BOND)=745.519 E(ANGL)=391.043 | | E(DIHE)=2246.250 E(IMPR)=112.834 E(VDW )=1376.651 E(ELEC)=-21743.604 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=22.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.029 E(kin)=27.740 temperature=1.909 | | Etotal =98.696 grad(E)=0.497 E(BOND)=15.052 E(ANGL)=18.423 | | E(DIHE)=3.668 E(IMPR)=4.567 E(VDW )=65.734 E(ELEC)=127.661 | | E(HARM)=0.000 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=1.724 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 664149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16144.255 E(kin)=710.293 temperature=48.880 | | Etotal =-16854.548 grad(E)=11.560 E(BOND)=735.117 E(ANGL)=402.000 | | E(DIHE)=2245.149 E(IMPR)=115.790 E(VDW )=1383.013 E(ELEC)=-21765.004 | | E(HARM)=0.000 E(CDIH)=6.071 E(NCS )=0.000 E(NOE )=23.317 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16164.323 E(kin)=723.444 temperature=49.785 | | Etotal =-16887.767 grad(E)=11.238 E(BOND)=736.606 E(ANGL)=386.345 | | E(DIHE)=2241.544 E(IMPR)=111.486 E(VDW )=1361.070 E(ELEC)=-21752.820 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=22.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.178 E(kin)=6.456 temperature=0.444 | | Etotal =11.999 grad(E)=0.165 E(BOND)=9.877 E(ANGL)=7.286 | | E(DIHE)=1.659 E(IMPR)=3.183 E(VDW )=10.345 E(ELEC)=11.873 | | E(HARM)=0.000 E(CDIH)=0.700 E(NCS )=0.000 E(NOE )=1.712 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16114.582 E(kin)=739.762 temperature=50.908 | | Etotal =-16854.344 grad(E)=11.431 E(BOND)=743.290 E(ANGL)=389.869 | | E(DIHE)=2245.074 E(IMPR)=112.497 E(VDW )=1372.756 E(ELEC)=-21745.908 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=22.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.407 E(kin)=26.006 temperature=1.790 | | Etotal =87.829 grad(E)=0.452 E(BOND)=14.464 E(ANGL)=16.492 | | E(DIHE)=3.864 E(IMPR)=4.303 E(VDW )=57.559 E(ELEC)=110.788 | | E(HARM)=0.000 E(CDIH)=0.927 E(NCS )=0.000 E(NOE )=1.723 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 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: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 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: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 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: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 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= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 velocity [A/ps] : 0.01016 0.00303 -0.01119 ang. mom. [amu A/ps] : 1892.99552 55763.81741 -41252.04145 kin. ener. [Kcal/mol] : 0.06917 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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)=-16489.827 E(kin)=364.721 temperature=25.099 | | Etotal =-16854.548 grad(E)=11.560 E(BOND)=735.117 E(ANGL)=402.000 | | E(DIHE)=2245.149 E(IMPR)=115.790 E(VDW )=1383.013 E(ELEC)=-21765.004 | | E(HARM)=0.000 E(CDIH)=6.071 E(NCS )=0.000 E(NOE )=23.317 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16895.237 E(kin)=377.108 temperature=25.951 | | Etotal =-17272.345 grad(E)=7.982 E(BOND)=650.232 E(ANGL)=307.214 | | E(DIHE)=2243.465 E(IMPR)=88.119 E(VDW )=1405.819 E(ELEC)=-21992.373 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=20.091 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16748.794 E(kin)=412.614 temperature=28.395 | | Etotal =-17161.408 grad(E)=8.711 E(BOND)=663.174 E(ANGL)=327.615 | | E(DIHE)=2241.079 E(IMPR)=98.470 E(VDW )=1380.374 E(ELEC)=-21898.874 | | E(HARM)=0.000 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=21.601 | | 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)=123.941 E(kin)=27.988 temperature=1.926 | | Etotal =101.530 grad(E)=0.749 E(BOND)=15.645 E(ANGL)=21.014 | | E(DIHE)=1.376 E(IMPR)=5.597 E(VDW )=12.354 E(ELEC)=72.235 | | E(HARM)=0.000 E(CDIH)=0.511 E(NCS )=0.000 E(NOE )=1.365 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 665297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16945.845 E(kin)=368.249 temperature=25.342 | | Etotal =-17314.094 grad(E)=7.565 E(BOND)=648.091 E(ANGL)=301.574 | | E(DIHE)=2242.687 E(IMPR)=92.701 E(VDW )=1480.539 E(ELEC)=-22106.947 | | E(HARM)=0.000 E(CDIH)=6.246 E(NCS )=0.000 E(NOE )=21.014 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16923.377 E(kin)=369.089 temperature=25.400 | | Etotal =-17292.466 grad(E)=7.844 E(BOND)=647.917 E(ANGL)=305.492 | | E(DIHE)=2243.455 E(IMPR)=92.335 E(VDW )=1453.025 E(ELEC)=-22061.921 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=22.105 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.300 E(kin)=6.931 temperature=0.477 | | Etotal =14.298 grad(E)=0.258 E(BOND)=7.026 E(ANGL)=5.415 | | E(DIHE)=0.973 E(IMPR)=1.382 E(VDW )=21.039 E(ELEC)=33.409 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=1.711 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16836.085 E(kin)=390.852 temperature=26.897 | | Etotal =-17226.937 grad(E)=8.278 E(BOND)=655.546 E(ANGL)=316.554 | | E(DIHE)=2242.267 E(IMPR)=95.403 E(VDW )=1416.700 E(ELEC)=-21980.397 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=21.853 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.052 E(kin)=29.821 temperature=2.052 | | Etotal =97.726 grad(E)=0.708 E(BOND)=14.327 E(ANGL)=18.916 | | E(DIHE)=1.683 E(IMPR)=5.102 E(VDW )=40.214 E(ELEC)=99.061 | | E(HARM)=0.000 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=1.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16938.594 E(kin)=366.983 temperature=25.255 | | Etotal =-17305.576 grad(E)=7.613 E(BOND)=644.696 E(ANGL)=300.868 | | E(DIHE)=2239.052 E(IMPR)=93.971 E(VDW )=1437.350 E(ELEC)=-22048.030 | | E(HARM)=0.000 E(CDIH)=6.100 E(NCS )=0.000 E(NOE )=20.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16945.723 E(kin)=362.398 temperature=24.939 | | Etotal =-17308.121 grad(E)=7.732 E(BOND)=647.153 E(ANGL)=305.123 | | E(DIHE)=2241.073 E(IMPR)=93.937 E(VDW )=1468.268 E(ELEC)=-22089.726 | | E(HARM)=0.000 E(CDIH)=4.565 E(NCS )=0.000 E(NOE )=21.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.423 E(kin)=5.352 temperature=0.368 | | Etotal =6.787 grad(E)=0.176 E(BOND)=5.304 E(ANGL)=3.843 | | E(DIHE)=1.864 E(IMPR)=2.355 E(VDW )=14.351 E(ELEC)=19.554 | | E(HARM)=0.000 E(CDIH)=0.501 E(NCS )=0.000 E(NOE )=1.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16872.631 E(kin)=381.367 temperature=26.244 | | Etotal =-17253.998 grad(E)=8.096 E(BOND)=652.748 E(ANGL)=312.743 | | E(DIHE)=2241.869 E(IMPR)=94.914 E(VDW )=1433.889 E(ELEC)=-22016.840 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=21.731 | | 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 150 steps ----------------------- | E(kin)+E(total)=113.730 E(kin)=27.970 temperature=1.925 | | Etotal =88.583 grad(E)=0.641 E(BOND)=12.723 E(ANGL)=16.508 | | E(DIHE)=1.834 E(IMPR)=4.436 E(VDW )=41.686 E(ELEC)=96.570 | | E(HARM)=0.000 E(CDIH)=0.605 E(NCS )=0.000 E(NOE )=1.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16897.070 E(kin)=354.757 temperature=24.413 | | Etotal =-17251.826 grad(E)=8.195 E(BOND)=649.356 E(ANGL)=317.767 | | E(DIHE)=2244.099 E(IMPR)=95.354 E(VDW )=1438.638 E(ELEC)=-22025.119 | | E(HARM)=0.000 E(CDIH)=5.250 E(NCS )=0.000 E(NOE )=22.828 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16923.874 E(kin)=358.129 temperature=24.645 | | Etotal =-17282.003 grad(E)=7.847 E(BOND)=646.275 E(ANGL)=309.915 | | E(DIHE)=2239.850 E(IMPR)=92.910 E(VDW )=1421.397 E(ELEC)=-22019.144 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=21.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.546 E(kin)=4.298 temperature=0.296 | | Etotal =15.288 grad(E)=0.117 E(BOND)=4.286 E(ANGL)=4.331 | | E(DIHE)=1.598 E(IMPR)=1.947 E(VDW )=8.634 E(ELEC)=8.874 | | E(HARM)=0.000 E(CDIH)=0.438 E(NCS )=0.000 E(NOE )=0.670 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16885.442 E(kin)=375.558 temperature=25.845 | | Etotal =-17261.000 grad(E)=8.033 E(BOND)=651.130 E(ANGL)=312.036 | | E(DIHE)=2241.364 E(IMPR)=94.413 E(VDW )=1430.766 E(ELEC)=-22017.416 | | E(HARM)=0.000 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=21.766 | | 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 200 steps ----------------------- | E(kin)+E(total)=101.156 E(kin)=26.318 temperature=1.811 | | Etotal =78.043 grad(E)=0.569 E(BOND)=11.570 E(ANGL)=14.511 | | E(DIHE)=1.981 E(IMPR)=4.057 E(VDW )=36.758 E(ELEC)=83.755 | | E(HARM)=0.000 E(CDIH)=0.568 E(NCS )=0.000 E(NOE )=1.350 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.68184 -4.99182 25.50762 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= 14625 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17251.826 grad(E)=8.195 E(BOND)=649.356 E(ANGL)=317.767 | | E(DIHE)=2244.099 E(IMPR)=95.354 E(VDW )=1438.638 E(ELEC)=-22025.119 | | E(HARM)=0.000 E(CDIH)=5.250 E(NCS )=0.000 E(NOE )=22.828 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17259.874 grad(E)=7.902 E(BOND)=645.710 E(ANGL)=314.313 | | E(DIHE)=2244.036 E(IMPR)=94.617 E(VDW )=1438.496 E(ELEC)=-22025.088 | | E(HARM)=0.000 E(CDIH)=5.223 E(NCS )=0.000 E(NOE )=22.818 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17319.045 grad(E)=5.509 E(BOND)=617.841 E(ANGL)=289.281 | | E(DIHE)=2243.513 E(IMPR)=90.042 E(VDW )=1437.312 E(ELEC)=-22024.810 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=22.734 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17365.821 grad(E)=4.650 E(BOND)=588.932 E(ANGL)=271.842 | | E(DIHE)=2242.728 E(IMPR)=91.888 E(VDW )=1435.457 E(ELEC)=-22024.240 | | E(HARM)=0.000 E(CDIH)=4.990 E(NCS )=0.000 E(NOE )=22.582 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17382.560 grad(E)=6.982 E(BOND)=570.729 E(ANGL)=265.660 | | E(DIHE)=2242.349 E(IMPR)=102.282 E(VDW )=1433.476 E(ELEC)=-22024.437 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=22.259 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17389.595 grad(E)=4.216 E(BOND)=575.107 E(ANGL)=267.156 | | E(DIHE)=2242.450 E(IMPR)=88.509 E(VDW )=1434.130 E(ELEC)=-22024.368 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=22.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-17416.333 grad(E)=2.336 E(BOND)=564.501 E(ANGL)=259.785 | | E(DIHE)=2242.118 E(IMPR)=83.284 E(VDW )=1432.673 E(ELEC)=-22025.925 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=22.076 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17420.520 grad(E)=2.763 E(BOND)=563.320 E(ANGL)=257.705 | | E(DIHE)=2241.974 E(IMPR)=84.184 E(VDW )=1431.933 E(ELEC)=-22026.836 | | E(HARM)=0.000 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=21.915 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17431.665 grad(E)=3.223 E(BOND)=561.072 E(ANGL)=254.193 | | E(DIHE)=2241.527 E(IMPR)=85.051 E(VDW )=1430.163 E(ELEC)=-22030.153 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=21.661 | | E(COUP)=0.000 E(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 =-17431.960 grad(E)=2.751 E(BOND)=561.082 E(ANGL)=254.472 | | E(DIHE)=2241.581 E(IMPR)=83.642 E(VDW )=1430.395 E(ELEC)=-22029.694 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=21.695 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17443.756 grad(E)=2.805 E(BOND)=559.330 E(ANGL)=251.760 | | E(DIHE)=2240.962 E(IMPR)=83.053 E(VDW )=1428.166 E(ELEC)=-22033.130 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=21.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17443.775 grad(E)=2.919 E(BOND)=559.357 E(ANGL)=251.706 | | E(DIHE)=2240.938 E(IMPR)=83.330 E(VDW )=1428.078 E(ELEC)=-22033.273 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=21.436 | | 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= 0.0002 ----------------------- | Etotal =-17457.800 grad(E)=2.294 E(BOND)=558.952 E(ANGL)=249.974 | | E(DIHE)=2240.324 E(IMPR)=80.063 E(VDW )=1425.059 E(ELEC)=-22037.981 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=21.180 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17458.309 grad(E)=2.741 E(BOND)=559.500 E(ANGL)=250.014 | | E(DIHE)=2240.195 E(IMPR)=80.868 E(VDW )=1424.416 E(ELEC)=-22039.060 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=21.127 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17467.826 grad(E)=3.085 E(BOND)=560.754 E(ANGL)=249.452 | | E(DIHE)=2240.082 E(IMPR)=81.536 E(VDW )=1421.183 E(ELEC)=-22046.572 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=20.915 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17468.499 grad(E)=2.390 E(BOND)=560.032 E(ANGL)=249.257 | | E(DIHE)=2240.098 E(IMPR)=79.644 E(VDW )=1421.799 E(ELEC)=-22045.043 | | E(HARM)=0.000 E(CDIH)=4.761 E(NCS )=0.000 E(NOE )=20.953 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17479.950 grad(E)=1.719 E(BOND)=560.115 E(ANGL)=247.532 | | E(DIHE)=2239.920 E(IMPR)=77.735 E(VDW )=1419.750 E(ELEC)=-22050.590 | | E(HARM)=0.000 E(CDIH)=4.717 E(NCS )=0.000 E(NOE )=20.871 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17483.340 grad(E)=2.461 E(BOND)=562.499 E(ANGL)=247.282 | | E(DIHE)=2239.811 E(IMPR)=79.077 E(VDW )=1418.096 E(ELEC)=-22055.638 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=20.819 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17498.854 grad(E)=2.471 E(BOND)=563.830 E(ANGL)=245.877 | | E(DIHE)=2238.743 E(IMPR)=80.319 E(VDW )=1415.137 E(ELEC)=-22068.235 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=20.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17498.885 grad(E)=2.586 E(BOND)=564.082 E(ANGL)=245.962 | | E(DIHE)=2238.696 E(IMPR)=80.698 E(VDW )=1415.024 E(ELEC)=-22068.827 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=20.817 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17503.652 grad(E)=4.629 E(BOND)=566.522 E(ANGL)=246.895 | | E(DIHE)=2238.038 E(IMPR)=87.585 E(VDW )=1412.575 E(ELEC)=-22080.936 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=20.896 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17508.066 grad(E)=2.521 E(BOND)=564.256 E(ANGL)=245.888 | | E(DIHE)=2238.289 E(IMPR)=80.524 E(VDW )=1413.417 E(ELEC)=-22076.000 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=20.856 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17517.722 grad(E)=1.615 E(BOND)=564.486 E(ANGL)=245.464 | | E(DIHE)=2237.832 E(IMPR)=78.374 E(VDW )=1412.101 E(ELEC)=-22081.561 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=20.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17517.833 grad(E)=1.782 E(BOND)=564.829 E(ANGL)=245.562 | | E(DIHE)=2237.781 E(IMPR)=78.643 E(VDW )=1411.976 E(ELEC)=-22082.219 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=20.888 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17524.121 grad(E)=1.373 E(BOND)=563.984 E(ANGL)=244.687 | | E(DIHE)=2237.570 E(IMPR)=77.757 E(VDW )=1411.183 E(ELEC)=-22084.562 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=20.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17524.694 grad(E)=1.790 E(BOND)=564.185 E(ANGL)=244.682 | | E(DIHE)=2237.495 E(IMPR)=78.390 E(VDW )=1410.909 E(ELEC)=-22085.508 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=20.851 | | 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= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-17530.465 grad(E)=2.657 E(BOND)=563.078 E(ANGL)=244.132 | | E(DIHE)=2237.325 E(IMPR)=79.106 E(VDW )=1410.362 E(ELEC)=-22089.609 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=20.869 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17530.614 grad(E)=2.280 E(BOND)=563.064 E(ANGL)=244.091 | | E(DIHE)=2237.345 E(IMPR)=78.382 E(VDW )=1410.415 E(ELEC)=-22089.049 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=20.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17537.637 grad(E)=1.661 E(BOND)=562.073 E(ANGL)=244.115 | | E(DIHE)=2237.158 E(IMPR)=76.888 E(VDW )=1410.100 E(ELEC)=-22093.346 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=20.930 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17537.888 grad(E)=1.972 E(BOND)=562.128 E(ANGL)=244.321 | | E(DIHE)=2237.121 E(IMPR)=77.355 E(VDW )=1410.069 E(ELEC)=-22094.322 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=20.947 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17544.721 grad(E)=1.481 E(BOND)=560.795 E(ANGL)=244.297 | | E(DIHE)=2237.044 E(IMPR)=76.293 E(VDW )=1410.019 E(ELEC)=-22098.848 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=21.027 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-17545.197 grad(E)=1.870 E(BOND)=560.822 E(ANGL)=244.555 | | E(DIHE)=2237.026 E(IMPR)=76.951 E(VDW )=1410.063 E(ELEC)=-22100.393 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=21.059 | | E(COUP)=0.000 E(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 =-17549.388 grad(E)=2.093 E(BOND)=560.483 E(ANGL)=244.058 | | E(DIHE)=2237.177 E(IMPR)=78.207 E(VDW )=1410.179 E(ELEC)=-22105.081 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=21.128 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-17550.020 grad(E)=1.454 E(BOND)=560.165 E(ANGL)=243.975 | | E(DIHE)=2237.130 E(IMPR)=76.813 E(VDW )=1410.109 E(ELEC)=-22103.839 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=21.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17554.005 grad(E)=1.030 E(BOND)=559.250 E(ANGL)=242.925 | | E(DIHE)=2237.050 E(IMPR)=76.378 E(VDW )=1410.181 E(ELEC)=-22105.254 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=21.114 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17554.626 grad(E)=1.392 E(BOND)=559.161 E(ANGL)=242.621 | | E(DIHE)=2237.015 E(IMPR)=76.980 E(VDW )=1410.264 E(ELEC)=-22106.071 | | E(HARM)=0.000 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=21.121 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17559.155 grad(E)=1.801 E(BOND)=558.328 E(ANGL)=241.616 | | E(DIHE)=2236.890 E(IMPR)=77.147 E(VDW )=1410.615 E(ELEC)=-22109.417 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=21.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17559.179 grad(E)=1.938 E(BOND)=558.332 E(ANGL)=241.590 | | E(DIHE)=2236.882 E(IMPR)=77.349 E(VDW )=1410.650 E(ELEC)=-22109.675 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=21.204 | | E(COUP)=0.000 E(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 =-17564.129 grad(E)=1.307 E(BOND)=559.012 E(ANGL)=241.696 | | E(DIHE)=2236.909 E(IMPR)=75.705 E(VDW )=1411.095 E(ELEC)=-22114.597 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=21.316 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17564.167 grad(E)=1.419 E(BOND)=559.176 E(ANGL)=241.775 | | E(DIHE)=2236.914 E(IMPR)=75.793 E(VDW )=1411.150 E(ELEC)=-22115.065 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=21.328 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17568.198 grad(E)=1.071 E(BOND)=559.505 E(ANGL)=241.437 | | E(DIHE)=2236.844 E(IMPR)=75.808 E(VDW )=1411.389 E(ELEC)=-22119.039 | | E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=21.379 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-17569.589 grad(E)=1.606 E(BOND)=560.776 E(ANGL)=241.629 | | E(DIHE)=2236.794 E(IMPR)=76.813 E(VDW )=1411.730 E(ELEC)=-22123.096 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=21.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-17570.963 grad(E)=3.020 E(BOND)=562.329 E(ANGL)=241.278 | | E(DIHE)=2236.636 E(IMPR)=79.780 E(VDW )=1412.692 E(ELEC)=-22129.548 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=21.518 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17572.693 grad(E)=1.588 E(BOND)=561.316 E(ANGL)=241.227 | | E(DIHE)=2236.697 E(IMPR)=76.816 E(VDW )=1412.232 E(ELEC)=-22126.800 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=21.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17576.720 grad(E)=1.040 E(BOND)=560.921 E(ANGL)=240.346 | | E(DIHE)=2236.631 E(IMPR)=75.828 E(VDW )=1412.832 E(ELEC)=-22129.340 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=21.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17577.214 grad(E)=1.339 E(BOND)=561.167 E(ANGL)=240.205 | | E(DIHE)=2236.611 E(IMPR)=75.957 E(VDW )=1413.177 E(ELEC)=-22130.585 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=21.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17580.841 grad(E)=1.293 E(BOND)=560.916 E(ANGL)=239.433 | | E(DIHE)=2236.470 E(IMPR)=75.774 E(VDW )=1413.892 E(ELEC)=-22133.409 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=21.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17580.901 grad(E)=1.469 E(BOND)=560.997 E(ANGL)=239.388 | | E(DIHE)=2236.453 E(IMPR)=76.008 E(VDW )=1414.011 E(ELEC)=-22133.820 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=21.494 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17583.397 grad(E)=1.684 E(BOND)=561.901 E(ANGL)=239.393 | | E(DIHE)=2236.323 E(IMPR)=76.444 E(VDW )=1414.949 E(ELEC)=-22138.198 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=21.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-17583.688 grad(E)=1.221 E(BOND)=561.514 E(ANGL)=239.278 | | E(DIHE)=2236.351 E(IMPR)=75.767 E(VDW )=1414.699 E(ELEC)=-22137.134 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=21.457 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17586.504 grad(E)=0.899 E(BOND)=561.742 E(ANGL)=239.233 | | E(DIHE)=2236.452 E(IMPR)=75.120 E(VDW )=1415.217 E(ELEC)=-22140.099 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=21.415 | | 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= 52 ------ stepsize= 0.0002 ----------------------- | Etotal =-17587.286 grad(E)=1.304 E(BOND)=562.399 E(ANGL)=239.507 | | E(DIHE)=2236.560 E(IMPR)=75.368 E(VDW )=1415.721 E(ELEC)=-22142.677 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=21.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17589.992 grad(E)=1.725 E(BOND)=562.348 E(ANGL)=239.471 | | E(DIHE)=2236.552 E(IMPR)=75.498 E(VDW )=1416.975 E(ELEC)=-22146.945 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=21.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-17590.169 grad(E)=1.357 E(BOND)=562.226 E(ANGL)=239.387 | | E(DIHE)=2236.550 E(IMPR)=75.019 E(VDW )=1416.708 E(ELEC)=-22146.101 | | E(HARM)=0.000 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=21.319 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17593.481 grad(E)=0.939 E(BOND)=561.367 E(ANGL)=238.541 | | E(DIHE)=2236.288 E(IMPR)=74.663 E(VDW )=1417.782 E(ELEC)=-22148.241 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=21.252 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17593.556 grad(E)=1.078 E(BOND)=561.361 E(ANGL)=238.485 | | E(DIHE)=2236.248 E(IMPR)=74.840 E(VDW )=1417.986 E(ELEC)=-22148.612 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=21.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17595.871 grad(E)=1.101 E(BOND)=560.586 E(ANGL)=237.567 | | E(DIHE)=2236.451 E(IMPR)=75.086 E(VDW )=1418.909 E(ELEC)=-22150.316 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=21.181 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17595.887 grad(E)=1.197 E(BOND)=560.565 E(ANGL)=237.516 | | E(DIHE)=2236.472 E(IMPR)=75.208 E(VDW )=1418.997 E(ELEC)=-22150.472 | | E(HARM)=0.000 E(CDIH)=4.651 E(NCS )=0.000 E(NOE )=21.176 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17597.006 grad(E)=1.660 E(BOND)=560.600 E(ANGL)=237.613 | | E(DIHE)=2236.591 E(IMPR)=75.664 E(VDW )=1420.400 E(ELEC)=-22153.499 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=21.107 | | 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= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-17597.420 grad(E)=1.013 E(BOND)=560.468 E(ANGL)=237.492 | | E(DIHE)=2236.548 E(IMPR)=74.940 E(VDW )=1419.907 E(ELEC)=-22152.464 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=21.129 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-17599.096 grad(E)=0.702 E(BOND)=560.578 E(ANGL)=237.768 | | E(DIHE)=2236.380 E(IMPR)=74.513 E(VDW )=1420.654 E(ELEC)=-22154.677 | | E(HARM)=0.000 E(CDIH)=4.600 E(NCS )=0.000 E(NOE )=21.088 | | 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= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-17599.734 grad(E)=0.964 E(BOND)=561.064 E(ANGL)=238.307 | | E(DIHE)=2236.214 E(IMPR)=74.554 E(VDW )=1421.512 E(ELEC)=-22157.124 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=21.043 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17602.111 grad(E)=1.013 E(BOND)=561.570 E(ANGL)=238.057 | | E(DIHE)=2236.157 E(IMPR)=74.762 E(VDW )=1423.086 E(ELEC)=-22161.255 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=20.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17602.155 grad(E)=1.160 E(BOND)=561.734 E(ANGL)=238.078 | | E(DIHE)=2236.154 E(IMPR)=74.953 E(VDW )=1423.339 E(ELEC)=-22161.893 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=20.910 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17603.717 grad(E)=1.535 E(BOND)=562.235 E(ANGL)=237.684 | | E(DIHE)=2236.093 E(IMPR)=75.618 E(VDW )=1425.281 E(ELEC)=-22165.881 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=20.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-17603.942 grad(E)=1.092 E(BOND)=562.004 E(ANGL)=237.713 | | E(DIHE)=2236.106 E(IMPR)=75.012 E(VDW )=1424.758 E(ELEC)=-22164.838 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=20.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17606.002 grad(E)=0.724 E(BOND)=561.950 E(ANGL)=237.138 | | E(DIHE)=2236.066 E(IMPR)=74.731 E(VDW )=1426.108 E(ELEC)=-22167.218 | | E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=20.708 | | 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= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-17606.210 grad(E)=0.924 E(BOND)=562.126 E(ANGL)=237.012 | | E(DIHE)=2236.061 E(IMPR)=74.928 E(VDW )=1426.716 E(ELEC)=-22168.251 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=20.668 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-17608.185 grad(E)=0.822 E(BOND)=562.540 E(ANGL)=236.558 | | E(DIHE)=2236.117 E(IMPR)=74.839 E(VDW )=1428.302 E(ELEC)=-22171.738 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=20.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-17608.282 grad(E)=1.017 E(BOND)=562.771 E(ANGL)=236.509 | | E(DIHE)=2236.136 E(IMPR)=75.040 E(VDW )=1428.752 E(ELEC)=-22172.699 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=20.523 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-17609.933 grad(E)=1.239 E(BOND)=563.665 E(ANGL)=236.437 | | E(DIHE)=2236.050 E(IMPR)=75.770 E(VDW )=1431.009 E(ELEC)=-22177.899 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=20.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17610.004 grad(E)=1.016 E(BOND)=563.445 E(ANGL)=236.403 | | E(DIHE)=2236.062 E(IMPR)=75.431 E(VDW )=1430.619 E(ELEC)=-22177.023 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=20.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17611.723 grad(E)=0.956 E(BOND)=563.701 E(ANGL)=236.486 | | E(DIHE)=2236.128 E(IMPR)=75.450 E(VDW )=1432.530 E(ELEC)=-22180.943 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=20.371 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17611.723 grad(E)=0.958 E(BOND)=563.703 E(ANGL)=236.487 | | E(DIHE)=2236.128 E(IMPR)=75.452 E(VDW )=1432.534 E(ELEC)=-22180.951 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=20.371 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17612.977 grad(E)=1.201 E(BOND)=563.245 E(ANGL)=236.300 | | E(DIHE)=2236.320 E(IMPR)=75.394 E(VDW )=1434.275 E(ELEC)=-22183.461 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=20.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17613.019 grad(E)=1.008 E(BOND)=563.275 E(ANGL)=236.302 | | E(DIHE)=2236.290 E(IMPR)=75.246 E(VDW )=1434.005 E(ELEC)=-22183.079 | | E(HARM)=0.000 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=20.385 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17614.606 grad(E)=0.685 E(BOND)=562.576 E(ANGL)=235.921 | | E(DIHE)=2236.393 E(IMPR)=74.829 E(VDW )=1435.430 E(ELEC)=-22184.815 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=20.432 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-17614.690 grad(E)=0.834 E(BOND)=562.464 E(ANGL)=235.876 | | E(DIHE)=2236.426 E(IMPR)=74.901 E(VDW )=1435.853 E(ELEC)=-22185.315 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=20.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17616.248 grad(E)=0.646 E(BOND)=562.037 E(ANGL)=235.570 | | E(DIHE)=2236.372 E(IMPR)=74.991 E(VDW )=1437.217 E(ELEC)=-22187.484 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=20.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-17616.487 grad(E)=0.896 E(BOND)=561.996 E(ANGL)=235.538 | | E(DIHE)=2236.347 E(IMPR)=75.307 E(VDW )=1438.021 E(ELEC)=-22188.726 | | E(HARM)=0.000 E(CDIH)=4.503 E(NCS )=0.000 E(NOE )=20.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-17616.977 grad(E)=1.606 E(BOND)=562.468 E(ANGL)=235.834 | | E(DIHE)=2236.183 E(IMPR)=76.481 E(VDW )=1440.330 E(ELEC)=-22193.342 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=20.635 | | 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= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-17617.527 grad(E)=0.849 E(BOND)=562.156 E(ANGL)=235.627 | | E(DIHE)=2236.248 E(IMPR)=75.450 E(VDW )=1439.343 E(ELEC)=-22191.400 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=20.590 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17618.809 grad(E)=0.564 E(BOND)=562.348 E(ANGL)=235.726 | | E(DIHE)=2236.141 E(IMPR)=75.387 E(VDW )=1440.591 E(ELEC)=-22194.124 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=20.658 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-17619.032 grad(E)=0.743 E(BOND)=562.654 E(ANGL)=235.897 | | E(DIHE)=2236.079 E(IMPR)=75.596 E(VDW )=1441.389 E(ELEC)=-22195.828 | | E(HARM)=0.000 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=20.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-17620.358 grad(E)=0.746 E(BOND)=562.761 E(ANGL)=235.412 | | E(DIHE)=2236.143 E(IMPR)=75.714 E(VDW )=1442.957 E(ELEC)=-22198.579 | | E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=20.787 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17620.385 grad(E)=0.861 E(BOND)=562.824 E(ANGL)=235.363 | | E(DIHE)=2236.156 E(IMPR)=75.839 E(VDW )=1443.221 E(ELEC)=-22199.033 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=20.801 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17621.549 grad(E)=1.008 E(BOND)=563.041 E(ANGL)=234.936 | | E(DIHE)=2236.186 E(IMPR)=76.141 E(VDW )=1445.129 E(ELEC)=-22202.248 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=20.874 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17621.572 grad(E)=0.879 E(BOND)=562.984 E(ANGL)=234.966 | | E(DIHE)=2236.181 E(IMPR)=76.000 E(VDW )=1444.892 E(ELEC)=-22201.856 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=20.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17622.880 grad(E)=0.765 E(BOND)=563.363 E(ANGL)=234.976 | | E(DIHE)=2235.994 E(IMPR)=75.856 E(VDW )=1446.781 E(ELEC)=-22205.161 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=20.901 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17622.894 grad(E)=0.846 E(BOND)=563.435 E(ANGL)=234.997 | | E(DIHE)=2235.974 E(IMPR)=75.919 E(VDW )=1446.998 E(ELEC)=-22205.535 | | E(HARM)=0.000 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=20.906 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17623.960 grad(E)=0.979 E(BOND)=564.140 E(ANGL)=235.307 | | E(DIHE)=2235.872 E(IMPR)=75.918 E(VDW )=1449.086 E(ELEC)=-22209.674 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=20.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17623.979 grad(E)=0.859 E(BOND)=564.030 E(ANGL)=235.252 | | E(DIHE)=2235.883 E(IMPR)=75.827 E(VDW )=1448.838 E(ELEC)=-22209.189 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=20.921 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17625.081 grad(E)=0.736 E(BOND)=564.595 E(ANGL)=235.564 | | E(DIHE)=2236.000 E(IMPR)=75.710 E(VDW )=1450.767 E(ELEC)=-22213.084 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=20.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17625.081 grad(E)=0.748 E(BOND)=564.608 E(ANGL)=235.571 | | E(DIHE)=2236.002 E(IMPR)=75.719 E(VDW )=1450.799 E(ELEC)=-22213.147 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=20.911 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17626.093 grad(E)=0.693 E(BOND)=564.554 E(ANGL)=235.477 | | E(DIHE)=2236.033 E(IMPR)=75.962 E(VDW )=1452.249 E(ELEC)=-22215.562 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=20.872 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-17626.140 grad(E)=0.853 E(BOND)=564.591 E(ANGL)=235.482 | | E(DIHE)=2236.043 E(IMPR)=76.156 E(VDW )=1452.637 E(ELEC)=-22216.199 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=20.862 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17627.185 grad(E)=0.756 E(BOND)=564.452 E(ANGL)=235.139 | | E(DIHE)=2236.053 E(IMPR)=76.412 E(VDW )=1454.480 E(ELEC)=-22218.687 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=20.783 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17627.185 grad(E)=0.747 E(BOND)=564.451 E(ANGL)=235.141 | | E(DIHE)=2236.053 E(IMPR)=76.402 E(VDW )=1454.458 E(ELEC)=-22218.658 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=20.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17628.363 grad(E)=0.519 E(BOND)=564.300 E(ANGL)=234.813 | | E(DIHE)=2236.096 E(IMPR)=76.201 E(VDW )=1455.947 E(ELEC)=-22220.673 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=20.707 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-17628.709 grad(E)=0.720 E(BOND)=564.389 E(ANGL)=234.662 | | E(DIHE)=2236.148 E(IMPR)=76.312 E(VDW )=1457.326 E(ELEC)=-22222.501 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=20.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0004 ----------------------- | Etotal =-17629.954 grad(E)=0.901 E(BOND)=565.015 E(ANGL)=235.265 | | E(DIHE)=2236.080 E(IMPR)=76.196 E(VDW )=1459.939 E(ELEC)=-22227.287 | | E(HARM)=0.000 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=20.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17629.973 grad(E)=0.798 E(BOND)=564.906 E(ANGL)=235.172 | | E(DIHE)=2236.084 E(IMPR)=76.130 E(VDW )=1459.648 E(ELEC)=-22226.763 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=20.513 | | 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= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17630.475 grad(E)=1.324 E(BOND)=565.388 E(ANGL)=235.613 | | E(DIHE)=2236.093 E(IMPR)=76.533 E(VDW )=1461.916 E(ELEC)=-22230.692 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=20.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-17630.761 grad(E)=0.769 E(BOND)=565.132 E(ANGL)=235.396 | | E(DIHE)=2236.088 E(IMPR)=76.047 E(VDW )=1461.055 E(ELEC)=-22229.217 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=20.444 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17631.670 grad(E)=0.548 E(BOND)=564.995 E(ANGL)=235.368 | | E(DIHE)=2236.111 E(IMPR)=75.875 E(VDW )=1462.402 E(ELEC)=-22231.075 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=20.392 | | 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= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-17631.727 grad(E)=0.680 E(BOND)=565.008 E(ANGL)=235.394 | | E(DIHE)=2236.122 E(IMPR)=75.950 E(VDW )=1462.838 E(ELEC)=-22231.668 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=20.376 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17632.622 grad(E)=0.645 E(BOND)=564.545 E(ANGL)=235.254 | | E(DIHE)=2235.977 E(IMPR)=75.989 E(VDW )=1464.215 E(ELEC)=-22233.241 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=20.334 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-17632.654 grad(E)=0.776 E(BOND)=564.478 E(ANGL)=235.248 | | E(DIHE)=2235.945 E(IMPR)=76.098 E(VDW )=1464.530 E(ELEC)=-22233.596 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=20.325 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17633.550 grad(E)=0.731 E(BOND)=564.340 E(ANGL)=235.174 | | E(DIHE)=2235.770 E(IMPR)=75.999 E(VDW )=1466.299 E(ELEC)=-22235.773 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=20.285 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17633.551 grad(E)=0.707 E(BOND)=564.339 E(ANGL)=235.172 | | E(DIHE)=2235.776 E(IMPR)=75.984 E(VDW )=1466.241 E(ELEC)=-22235.704 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=20.286 | | E(COUP)=0.000 E(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 =-17634.533 grad(E)=0.579 E(BOND)=564.782 E(ANGL)=235.139 | | E(DIHE)=2235.772 E(IMPR)=75.889 E(VDW )=1467.635 E(ELEC)=-22238.307 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=20.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-17634.643 grad(E)=0.783 E(BOND)=565.079 E(ANGL)=235.185 | | E(DIHE)=2235.773 E(IMPR)=76.023 E(VDW )=1468.290 E(ELEC)=-22239.514 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=20.254 | | E(COUP)=0.000 E(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 =-17635.412 grad(E)=0.949 E(BOND)=566.109 E(ANGL)=235.198 | | E(DIHE)=2235.716 E(IMPR)=76.332 E(VDW )=1470.421 E(ELEC)=-22243.678 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=20.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-17635.485 grad(E)=0.710 E(BOND)=565.832 E(ANGL)=235.167 | | E(DIHE)=2235.727 E(IMPR)=76.091 E(VDW )=1469.930 E(ELEC)=-22242.728 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=20.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17636.498 grad(E)=0.468 E(BOND)=566.057 E(ANGL)=235.030 | | E(DIHE)=2235.673 E(IMPR)=75.811 E(VDW )=1471.247 E(ELEC)=-22244.882 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=20.255 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-17636.768 grad(E)=0.619 E(BOND)=566.442 E(ANGL)=235.046 | | E(DIHE)=2235.632 E(IMPR)=75.799 E(VDW )=1472.379 E(ELEC)=-22246.699 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=20.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17637.877 grad(E)=0.670 E(BOND)=566.030 E(ANGL)=234.684 | | E(DIHE)=2235.660 E(IMPR)=75.833 E(VDW )=1474.289 E(ELEC)=-22248.916 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=20.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17637.898 grad(E)=0.769 E(BOND)=566.015 E(ANGL)=234.657 | | E(DIHE)=2235.665 E(IMPR)=75.904 E(VDW )=1474.594 E(ELEC)=-22249.263 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=20.276 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17638.217 grad(E)=1.312 E(BOND)=566.225 E(ANGL)=234.673 | | E(DIHE)=2235.756 E(IMPR)=76.424 E(VDW )=1476.768 E(ELEC)=-22252.465 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=20.282 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-17638.556 grad(E)=0.694 E(BOND)=566.069 E(ANGL)=234.622 | | E(DIHE)=2235.716 E(IMPR)=75.860 E(VDW )=1475.852 E(ELEC)=-22251.131 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=20.279 | | E(COUP)=0.000 E(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 =-17639.351 grad(E)=0.501 E(BOND)=566.303 E(ANGL)=234.711 | | E(DIHE)=2235.764 E(IMPR)=75.743 E(VDW )=1476.808 E(ELEC)=-22253.109 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=20.282 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17639.590 grad(E)=0.720 E(BOND)=566.658 E(ANGL)=234.884 | | E(DIHE)=2235.811 E(IMPR)=75.872 E(VDW )=1477.706 E(ELEC)=-22254.938 | | E(HARM)=0.000 E(CDIH)=4.131 E(NCS )=0.000 E(NOE )=20.286 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-17640.310 grad(E)=1.000 E(BOND)=567.064 E(ANGL)=235.227 | | E(DIHE)=2235.901 E(IMPR)=75.875 E(VDW )=1479.623 E(ELEC)=-22258.480 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=20.311 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-17640.383 grad(E)=0.748 E(BOND)=566.928 E(ANGL)=235.120 | | E(DIHE)=2235.879 E(IMPR)=75.709 E(VDW )=1479.171 E(ELEC)=-22257.655 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=20.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17641.309 grad(E)=0.577 E(BOND)=566.674 E(ANGL)=235.154 | | E(DIHE)=2235.940 E(IMPR)=75.449 E(VDW )=1480.693 E(ELEC)=-22259.750 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=20.339 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17641.336 grad(E)=0.676 E(BOND)=566.661 E(ANGL)=235.184 | | E(DIHE)=2235.953 E(IMPR)=75.486 E(VDW )=1481.003 E(ELEC)=-22260.171 | | E(HARM)=0.000 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=20.347 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17642.166 grad(E)=0.594 E(BOND)=566.130 E(ANGL)=234.929 | | E(DIHE)=2235.985 E(IMPR)=75.380 E(VDW )=1482.468 E(ELEC)=-22261.662 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=20.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17642.169 grad(E)=0.633 E(BOND)=566.106 E(ANGL)=234.920 | | E(DIHE)=2235.988 E(IMPR)=75.403 E(VDW )=1482.568 E(ELEC)=-22261.763 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=20.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17642.856 grad(E)=0.699 E(BOND)=565.873 E(ANGL)=234.750 | | E(DIHE)=2235.956 E(IMPR)=75.565 E(VDW )=1483.869 E(ELEC)=-22263.513 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=20.434 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17642.858 grad(E)=0.659 E(BOND)=565.878 E(ANGL)=234.755 | | E(DIHE)=2235.958 E(IMPR)=75.530 E(VDW )=1483.796 E(ELEC)=-22263.416 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=20.432 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17643.689 grad(E)=0.501 E(BOND)=566.094 E(ANGL)=234.787 | | E(DIHE)=2235.909 E(IMPR)=75.516 E(VDW )=1485.019 E(ELEC)=-22265.686 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=20.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17643.726 grad(E)=0.608 E(BOND)=566.198 E(ANGL)=234.826 | | E(DIHE)=2235.898 E(IMPR)=75.606 E(VDW )=1485.341 E(ELEC)=-22266.277 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=20.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17644.418 grad(E)=0.781 E(BOND)=566.574 E(ANGL)=234.854 | | E(DIHE)=2235.970 E(IMPR)=75.781 E(VDW )=1486.601 E(ELEC)=-22268.907 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=20.555 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17644.420 grad(E)=0.732 E(BOND)=566.541 E(ANGL)=234.846 | | E(DIHE)=2235.966 E(IMPR)=75.743 E(VDW )=1486.523 E(ELEC)=-22268.745 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=20.551 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 667205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17645.104 grad(E)=0.614 E(BOND)=566.855 E(ANGL)=234.893 | | E(DIHE)=2236.072 E(IMPR)=75.578 E(VDW )=1487.739 E(ELEC)=-22270.986 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=20.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17645.104 grad(E)=0.605 E(BOND)=566.848 E(ANGL)=234.891 | | E(DIHE)=2236.070 E(IMPR)=75.575 E(VDW )=1487.721 E(ELEC)=-22270.953 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=20.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17645.785 grad(E)=0.462 E(BOND)=566.804 E(ANGL)=234.789 | | E(DIHE)=2236.120 E(IMPR)=75.363 E(VDW )=1488.443 E(ELEC)=-22272.075 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=20.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17645.962 grad(E)=0.680 E(BOND)=566.873 E(ANGL)=234.770 | | E(DIHE)=2236.164 E(IMPR)=75.387 E(VDW )=1489.050 E(ELEC)=-22273.003 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=20.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17646.464 grad(E)=0.963 E(BOND)=567.136 E(ANGL)=234.727 | | E(DIHE)=2236.260 E(IMPR)=75.376 E(VDW )=1490.307 E(ELEC)=-22275.092 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=20.645 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-17646.568 grad(E)=0.652 E(BOND)=567.015 E(ANGL)=234.712 | | E(DIHE)=2236.231 E(IMPR)=75.208 E(VDW )=1489.936 E(ELEC)=-22274.483 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=20.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17647.279 grad(E)=0.445 E(BOND)=567.263 E(ANGL)=234.763 | | E(DIHE)=2236.263 E(IMPR)=75.094 E(VDW )=1490.704 E(ELEC)=-22276.166 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=20.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17647.340 grad(E)=0.564 E(BOND)=567.413 E(ANGL)=234.817 | | E(DIHE)=2236.279 E(IMPR)=75.166 E(VDW )=1491.008 E(ELEC)=-22276.820 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=20.621 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17648.095 grad(E)=0.438 E(BOND)=567.642 E(ANGL)=235.026 | | E(DIHE)=2236.242 E(IMPR)=75.128 E(VDW )=1491.828 E(ELEC)=-22278.755 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=20.595 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17648.173 grad(E)=0.580 E(BOND)=567.822 E(ANGL)=235.168 | | E(DIHE)=2236.228 E(IMPR)=75.223 E(VDW )=1492.194 E(ELEC)=-22279.605 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=20.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-17648.741 grad(E)=0.851 E(BOND)=567.803 E(ANGL)=235.221 | | E(DIHE)=2236.138 E(IMPR)=75.296 E(VDW )=1493.279 E(ELEC)=-22281.238 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=20.521 | | 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= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-17648.805 grad(E)=0.630 E(BOND)=567.767 E(ANGL)=235.183 | | E(DIHE)=2236.159 E(IMPR)=75.152 E(VDW )=1493.015 E(ELEC)=-22280.846 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=20.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17649.542 grad(E)=0.461 E(BOND)=567.437 E(ANGL)=234.931 | | E(DIHE)=2236.172 E(IMPR)=75.112 E(VDW )=1493.802 E(ELEC)=-22281.697 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=20.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17649.564 grad(E)=0.539 E(BOND)=567.407 E(ANGL)=234.902 | | E(DIHE)=2236.176 E(IMPR)=75.168 E(VDW )=1493.963 E(ELEC)=-22281.867 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=20.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17650.272 grad(E)=0.500 E(BOND)=566.986 E(ANGL)=234.570 | | E(DIHE)=2236.169 E(IMPR)=75.253 E(VDW )=1494.639 E(ELEC)=-22282.516 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=20.411 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17650.329 grad(E)=0.657 E(BOND)=566.889 E(ANGL)=234.486 | | E(DIHE)=2236.167 E(IMPR)=75.382 E(VDW )=1494.898 E(ELEC)=-22282.758 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=20.392 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17650.661 grad(E)=0.960 E(BOND)=566.781 E(ANGL)=234.415 | | E(DIHE)=2236.204 E(IMPR)=75.615 E(VDW )=1495.847 E(ELEC)=-22284.137 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=20.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-17650.817 grad(E)=0.565 E(BOND)=566.779 E(ANGL)=234.413 | | E(DIHE)=2236.190 E(IMPR)=75.331 E(VDW )=1495.500 E(ELEC)=-22283.640 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=20.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17651.364 grad(E)=0.394 E(BOND)=566.804 E(ANGL)=234.508 | | E(DIHE)=2236.229 E(IMPR)=75.231 E(VDW )=1495.886 E(ELEC)=-22284.658 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=20.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-17651.564 grad(E)=0.548 E(BOND)=566.960 E(ANGL)=234.687 | | E(DIHE)=2236.274 E(IMPR)=75.282 E(VDW )=1496.308 E(ELEC)=-22285.745 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=20.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17651.849 grad(E)=1.031 E(BOND)=567.025 E(ANGL)=234.672 | | E(DIHE)=2236.324 E(IMPR)=75.612 E(VDW )=1497.045 E(ELEC)=-22287.136 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=20.347 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-17652.005 grad(E)=0.613 E(BOND)=566.959 E(ANGL)=234.652 | | E(DIHE)=2236.304 E(IMPR)=75.302 E(VDW )=1496.767 E(ELEC)=-22286.619 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=20.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17652.554 grad(E)=0.417 E(BOND)=566.815 E(ANGL)=234.398 | | E(DIHE)=2236.305 E(IMPR)=75.273 E(VDW )=1497.149 E(ELEC)=-22287.065 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=20.333 | | 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= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17652.589 grad(E)=0.515 E(BOND)=566.805 E(ANGL)=234.340 | | E(DIHE)=2236.306 E(IMPR)=75.338 E(VDW )=1497.275 E(ELEC)=-22287.207 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=20.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17653.122 grad(E)=0.403 E(BOND)=566.598 E(ANGL)=234.106 | | E(DIHE)=2236.313 E(IMPR)=75.223 E(VDW )=1497.605 E(ELEC)=-22287.538 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=20.309 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17653.173 grad(E)=0.531 E(BOND)=566.554 E(ANGL)=234.033 | | E(DIHE)=2236.318 E(IMPR)=75.271 E(VDW )=1497.748 E(ELEC)=-22287.677 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=20.301 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-17653.668 grad(E)=0.614 E(BOND)=566.709 E(ANGL)=234.054 | | E(DIHE)=2236.462 E(IMPR)=75.148 E(VDW )=1498.175 E(ELEC)=-22288.858 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=20.291 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17653.680 grad(E)=0.527 E(BOND)=566.670 E(ANGL)=234.039 | | E(DIHE)=2236.442 E(IMPR)=75.119 E(VDW )=1498.117 E(ELEC)=-22288.701 | | E(HARM)=0.000 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=20.292 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17654.193 grad(E)=0.483 E(BOND)=567.104 E(ANGL)=234.208 | | E(DIHE)=2236.477 E(IMPR)=75.030 E(VDW )=1498.445 E(ELEC)=-22290.093 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=20.292 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17654.193 grad(E)=0.496 E(BOND)=567.119 E(ANGL)=234.214 | | E(DIHE)=2236.478 E(IMPR)=75.035 E(VDW )=1498.454 E(ELEC)=-22290.129 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=20.292 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17654.737 grad(E)=0.465 E(BOND)=567.391 E(ANGL)=234.288 | | E(DIHE)=2236.477 E(IMPR)=74.950 E(VDW )=1498.738 E(ELEC)=-22291.216 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=20.302 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-17654.760 grad(E)=0.567 E(BOND)=567.491 E(ANGL)=234.326 | | E(DIHE)=2236.477 E(IMPR)=74.986 E(VDW )=1498.811 E(ELEC)=-22291.487 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=20.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17655.091 grad(E)=0.802 E(BOND)=567.582 E(ANGL)=234.358 | | E(DIHE)=2236.470 E(IMPR)=75.006 E(VDW )=1499.108 E(ELEC)=-22292.312 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=20.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-17655.160 grad(E)=0.541 E(BOND)=567.529 E(ANGL)=234.332 | | E(DIHE)=2236.472 E(IMPR)=74.882 E(VDW )=1499.018 E(ELEC)=-22292.071 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=20.326 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17655.667 grad(E)=0.377 E(BOND)=567.361 E(ANGL)=234.276 | | E(DIHE)=2236.414 E(IMPR)=74.726 E(VDW )=1499.155 E(ELEC)=-22292.336 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=20.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17655.760 grad(E)=0.514 E(BOND)=567.326 E(ANGL)=234.282 | | E(DIHE)=2236.378 E(IMPR)=74.730 E(VDW )=1499.249 E(ELEC)=-22292.506 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=20.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17656.108 grad(E)=0.789 E(BOND)=567.389 E(ANGL)=234.234 | | E(DIHE)=2236.299 E(IMPR)=75.007 E(VDW )=1499.471 E(ELEC)=-22293.257 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=20.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-17656.159 grad(E)=0.566 E(BOND)=567.347 E(ANGL)=234.230 | | E(DIHE)=2236.319 E(IMPR)=74.839 E(VDW )=1499.410 E(ELEC)=-22293.060 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=20.425 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17656.642 grad(E)=0.378 E(BOND)=567.530 E(ANGL)=234.180 | | E(DIHE)=2236.278 E(IMPR)=74.929 E(VDW )=1499.527 E(ELEC)=-22293.813 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=20.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17656.665 grad(E)=0.455 E(BOND)=567.608 E(ANGL)=234.187 | | E(DIHE)=2236.268 E(IMPR)=75.006 E(VDW )=1499.560 E(ELEC)=-22294.014 | | E(HARM)=0.000 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=20.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17657.129 grad(E)=0.338 E(BOND)=567.626 E(ANGL)=234.155 | | E(DIHE)=2236.209 E(IMPR)=74.944 E(VDW )=1499.642 E(ELEC)=-22294.499 | | E(HARM)=0.000 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=20.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-17657.227 grad(E)=0.479 E(BOND)=567.713 E(ANGL)=234.177 | | E(DIHE)=2236.168 E(IMPR)=75.003 E(VDW )=1499.706 E(ELEC)=-22294.845 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=20.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-17657.554 grad(E)=0.756 E(BOND)=567.486 E(ANGL)=234.058 | | E(DIHE)=2236.113 E(IMPR)=75.208 E(VDW )=1499.803 E(ELEC)=-22295.138 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=20.628 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-17657.624 grad(E)=0.514 E(BOND)=567.517 E(ANGL)=234.070 | | E(DIHE)=2236.128 E(IMPR)=75.045 E(VDW )=1499.772 E(ELEC)=-22295.053 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=20.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17658.019 grad(E)=0.450 E(BOND)=567.288 E(ANGL)=233.891 | | E(DIHE)=2236.110 E(IMPR)=75.044 E(VDW )=1499.808 E(ELEC)=-22295.036 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=20.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17658.019 grad(E)=0.448 E(BOND)=567.289 E(ANGL)=233.892 | | E(DIHE)=2236.110 E(IMPR)=75.043 E(VDW )=1499.808 E(ELEC)=-22295.036 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=20.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17658.426 grad(E)=0.348 E(BOND)=567.241 E(ANGL)=233.809 | | E(DIHE)=2236.109 E(IMPR)=74.977 E(VDW )=1499.793 E(ELEC)=-22295.232 | | E(HARM)=0.000 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=20.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17658.488 grad(E)=0.483 E(BOND)=567.264 E(ANGL)=233.790 | | E(DIHE)=2236.110 E(IMPR)=75.022 E(VDW )=1499.787 E(ELEC)=-22295.342 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=20.687 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17658.810 grad(E)=0.647 E(BOND)=567.537 E(ANGL)=233.999 | | E(DIHE)=2236.015 E(IMPR)=75.094 E(VDW )=1499.770 E(ELEC)=-22296.198 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=20.724 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-17658.846 grad(E)=0.479 E(BOND)=567.451 E(ANGL)=233.936 | | E(DIHE)=2236.037 E(IMPR)=75.002 E(VDW )=1499.773 E(ELEC)=-22295.994 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=20.715 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17659.275 grad(E)=0.384 E(BOND)=567.677 E(ANGL)=234.089 | | E(DIHE)=2235.915 E(IMPR)=74.815 E(VDW )=1499.751 E(ELEC)=-22296.555 | | E(HARM)=0.000 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=20.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17659.297 grad(E)=0.475 E(BOND)=567.772 E(ANGL)=234.151 | | E(DIHE)=2235.881 E(IMPR)=74.810 E(VDW )=1499.747 E(ELEC)=-22296.716 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=20.758 | | 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= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-17659.499 grad(E)=0.793 E(BOND)=567.908 E(ANGL)=233.905 | | E(DIHE)=2235.802 E(IMPR)=75.092 E(VDW )=1499.642 E(ELEC)=-22296.915 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=20.814 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-17659.585 grad(E)=0.485 E(BOND)=567.836 E(ANGL)=233.977 | | E(DIHE)=2235.829 E(IMPR)=74.879 E(VDW )=1499.677 E(ELEC)=-22296.846 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=20.794 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17659.971 grad(E)=0.309 E(BOND)=567.751 E(ANGL)=233.585 | | E(DIHE)=2235.842 E(IMPR)=74.981 E(VDW )=1499.606 E(ELEC)=-22296.795 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=20.837 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17660.023 grad(E)=0.396 E(BOND)=567.755 E(ANGL)=233.408 | | E(DIHE)=2235.850 E(IMPR)=75.099 E(VDW )=1499.572 E(ELEC)=-22296.767 | | E(HARM)=0.000 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=20.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17660.426 grad(E)=0.314 E(BOND)=567.650 E(ANGL)=233.246 | | E(DIHE)=2235.889 E(IMPR)=74.960 E(VDW )=1499.535 E(ELEC)=-22296.872 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=20.900 | | 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= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-17660.496 grad(E)=0.447 E(BOND)=567.646 E(ANGL)=233.184 | | E(DIHE)=2235.916 E(IMPR)=74.935 E(VDW )=1499.515 E(ELEC)=-22296.936 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=20.925 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-17660.756 grad(E)=0.729 E(BOND)=567.879 E(ANGL)=233.257 | | E(DIHE)=2235.876 E(IMPR)=75.113 E(VDW )=1499.430 E(ELEC)=-22297.563 | | E(HARM)=0.000 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=20.969 | | 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= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-17660.823 grad(E)=0.483 E(BOND)=567.778 E(ANGL)=233.218 | | E(DIHE)=2235.888 E(IMPR)=74.960 E(VDW )=1499.455 E(ELEC)=-22297.369 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=20.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17661.186 grad(E)=0.363 E(BOND)=567.965 E(ANGL)=233.380 | | E(DIHE)=2235.901 E(IMPR)=74.925 E(VDW )=1499.345 E(ELEC)=-22297.886 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=20.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17661.190 grad(E)=0.404 E(BOND)=568.000 E(ANGL)=233.408 | | E(DIHE)=2235.903 E(IMPR)=74.941 E(VDW )=1499.332 E(ELEC)=-22297.952 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=20.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17661.513 grad(E)=0.347 E(BOND)=567.882 E(ANGL)=233.433 | | E(DIHE)=2235.847 E(IMPR)=74.840 E(VDW )=1499.242 E(ELEC)=-22297.966 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=20.988 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17661.535 grad(E)=0.444 E(BOND)=567.864 E(ANGL)=233.455 | | E(DIHE)=2235.829 E(IMPR)=74.854 E(VDW )=1499.213 E(ELEC)=-22297.970 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=20.992 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17661.862 grad(E)=0.448 E(BOND)=567.556 E(ANGL)=233.395 | | E(DIHE)=2235.728 E(IMPR)=74.687 E(VDW )=1499.135 E(ELEC)=-22297.657 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=20.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17661.863 grad(E)=0.424 E(BOND)=567.568 E(ANGL)=233.395 | | E(DIHE)=2235.733 E(IMPR)=74.685 E(VDW )=1499.139 E(ELEC)=-22297.673 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=20.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.018, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.3)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.3)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.710 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.260 E(NOE)= 3.384 NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 1 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 1 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (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 2 ========== set-i-atoms 5 GLY HA2 set-j-atoms 6 GLU HN R= 3.409 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.109 E(NOE)= 0.599 ========== spectrum 1 restraint 19 ========== set-i-atoms 68 GLU HA set-j-atoms 71 VAL HB R= 3.520 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.130 E(NOE)= 0.843 ========== spectrum 1 restraint 26 ========== set-i-atoms 15 SER HA set-j-atoms 17 LYS HN R= 3.688 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.108 E(NOE)= 0.580 ========== spectrum 1 restraint 80 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.147 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.107 E(NOE)= 0.576 ========== spectrum 1 restraint 85 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.748 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.138 E(NOE)= 0.955 ========== spectrum 1 restraint 204 ========== set-i-atoms 20 LYS HA set-j-atoms 68 GLU HG1 R= 5.637 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.137 E(NOE)= 0.938 ========== spectrum 1 restraint 539 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB1 R= 3.487 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.127 E(NOE)= 0.805 ========== spectrum 1 restraint 582 ========== set-i-atoms 67 TRP HN set-j-atoms 70 PHE HN R= 4.750 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.120 E(NOE)= 0.719 ========== spectrum 1 restraint 594 ========== set-i-atoms 75 ASN HA set-j-atoms 76 LEU HN R= 3.402 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.102 E(NOE)= 0.520 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.427 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.197 E(NOE)= 1.946 ========== spectrum 1 restraint 629 ========== set-i-atoms 77 GLU HB1 set-j-atoms 78 ASP HN R= 3.685 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.105 E(NOE)= 0.551 ========== spectrum 1 restraint 729 ========== set-i-atoms 76 LEU HN set-j-atoms 76 LEU HG R= 4.611 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.191 E(NOE)= 1.833 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.710 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.260 E(NOE)= 3.384 ========== spectrum 1 restraint 832 ========== set-i-atoms 67 TRP HZ2 set-j-atoms 71 VAL HB R= 4.432 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.112 E(NOE)= 0.622 NOEPRI: RMS diff. = 0.018, #(violat.> 0.1)= 14 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.1)= 14 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 14.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.183831E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 141 overall scale = 200.0000 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 0 RMS deviation= 0.708 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.707810 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 43 C | 44 N ) 1.279 1.329 -0.050 0.627 250.000 ( 56 C | 57 N ) 1.265 1.329 -0.064 1.023 250.000 ( 75 N | 75 CA ) 1.509 1.458 0.051 0.642 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187059E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 40 N | 40 CA | 40 C ) 105.852 111.140 -5.288 2.129 250.000 ( 57 HH11| 57 NH1 | 57 HH12) 114.900 120.002 -5.101 0.396 50.000 ( 63 N | 63 CA | 63 C ) 105.793 111.140 -5.347 2.177 250.000 ( 76 CB | 76 CG | 76 HG ) 103.488 109.249 -5.760 0.505 50.000 ( 75 C | 76 N | 76 HN ) 114.131 119.249 -5.118 0.399 50.000 ( 87 N | 87 CA | 87 C ) 104.238 111.140 -6.902 3.628 250.000 ( 88 HH11| 88 NH1 | 88 HH12) 114.006 120.002 -5.995 0.547 50.000 ( 89 N | 89 CA | 89 C ) 105.075 111.140 -6.065 2.801 250.000 ( 100 N | 100 CA | 100 C ) 104.837 111.140 -6.302 3.025 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 9 RMS deviation= 1.065 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06523 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 9.00000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 1 CA | 1 C | 2 N | 2 CA ) 171.388 180.000 8.612 2.259 100.000 0 ( 2 CA | 2 C | 3 N | 3 CA ) -174.413 180.000 -5.587 0.951 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) 174.349 180.000 5.651 0.973 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 174.747 180.000 5.253 0.841 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 171.725 180.000 8.275 2.086 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -173.751 180.000 -6.249 1.189 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) 174.783 180.000 5.217 0.829 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 171.531 180.000 8.469 2.185 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 174.363 180.000 5.637 0.968 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) -174.981 180.000 -5.019 0.767 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 174.693 180.000 5.307 0.858 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) -172.903 180.000 -7.097 1.534 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 174.070 180.000 5.930 1.071 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) -174.966 180.000 -5.034 0.772 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 174.428 180.000 5.572 0.946 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -172.514 180.000 -7.486 1.707 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 173.742 180.000 6.258 1.193 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) 174.164 180.000 5.836 1.038 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -174.408 180.000 -5.592 0.952 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -172.365 180.000 -7.635 1.776 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -174.472 180.000 -5.528 0.931 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) -174.207 180.000 -5.793 1.022 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 170.813 180.000 9.187 2.571 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) -173.867 180.000 -6.133 1.146 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 171.981 180.000 8.019 1.959 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 170.604 180.000 9.396 2.690 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 174.578 180.000 5.422 0.896 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -171.948 180.000 -8.052 1.975 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.382 180.000 -5.618 0.962 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 172.903 180.000 7.097 1.534 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 30 RMS deviation= 1.473 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.47289 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 30.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4875 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4875 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9397 exclusions, 4287 interactions(1-4) and 5110 GB exclusions NBONDS: found 175697 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3551.934 grad(E)=2.689 E(BOND)=52.003 E(ANGL)=192.141 | | E(DIHE)=447.147 E(IMPR)=74.685 E(VDW )=-488.500 E(ELEC)=-3854.700 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=20.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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: 1677 atoms have been selected out of 4875 ASSFIL: file /u/volkman/at1g16640/9valid/7e/refined_input/refined_7.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= 4875 current= 0 HEAP: maximum use= 2482923 current use= 822672 X-PLOR: total CPU time= 1876.9500 s X-PLOR: entry time at 00:04:58 27-Dec-04 X-PLOR: exit time at 00:36:15 27-Dec-04