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: 28-Dec-04 09:06:11 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_5.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_5.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_5.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_5.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/9a/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:28-Dec-04 01:57:53 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/9a/analyzed_input/analyzed_5.pdb" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 4369.93 COOR>REMARK E-NOE_restraints: 19.0668 COOR>REMARK E-CDIH_restraints: 4.03149 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.712046E-02 COOR>REMARK RMS-CDIH_restraints: 0.67789 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 3 9 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 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:28-Dec-04 08:57:52 created by user: COOR>ATOM 1 HA MET 1 2.154 -1.018 -1.596 1.00 0.00 COOR>ATOM 2 CB MET 1 1.329 0.836 -2.289 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 20:33:06 $ X-PLOR>!$RCSfile: waterrefine5.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 43.313000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -0.486000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 1.935000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -35.176000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 28.383000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -6.868000 X-PLOR>evaluate ($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= 1698(MAXA= 36000) NBOND= 1715(MAXB= 36000) NTHETA= 3071(MAXT= 36000) NGRP= 111(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= 2346(MAXA= 36000) NBOND= 2147(MAXB= 36000) NTHETA= 3287(MAXT= 36000) NGRP= 327(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= 1809(MAXA= 36000) NBOND= 1789(MAXB= 36000) NTHETA= 3108(MAXT= 36000) NGRP= 148(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= 2457(MAXA= 36000) NBOND= 2221(MAXB= 36000) NTHETA= 3324(MAXT= 36000) NGRP= 364(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= 1821(MAXA= 36000) NBOND= 1797(MAXB= 36000) NTHETA= 3112(MAXT= 36000) NGRP= 152(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= 2469(MAXA= 36000) NBOND= 2229(MAXB= 36000) NTHETA= 3328(MAXT= 36000) NGRP= 368(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= 1917(MAXA= 36000) NBOND= 1861(MAXB= 36000) NTHETA= 3144(MAXT= 36000) NGRP= 184(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2115(MAXA= 36000) NBOND= 1993(MAXB= 36000) NTHETA= 3210(MAXT= 36000) NGRP= 250(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= 2763(MAXA= 36000) NBOND= 2425(MAXB= 36000) NTHETA= 3426(MAXT= 36000) NGRP= 466(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= 2127(MAXA= 36000) NBOND= 2001(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 254(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= 2775(MAXA= 36000) NBOND= 2433(MAXB= 36000) NTHETA= 3430(MAXT= 36000) NGRP= 470(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= 2316(MAXA= 36000) NBOND= 2127(MAXB= 36000) NTHETA= 3277(MAXT= 36000) NGRP= 317(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= 2964(MAXA= 36000) NBOND= 2559(MAXB= 36000) NTHETA= 3493(MAXT= 36000) NGRP= 533(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= 2424(MAXA= 36000) NBOND= 2199(MAXB= 36000) NTHETA= 3313(MAXT= 36000) NGRP= 353(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= 3072(MAXA= 36000) NBOND= 2631(MAXB= 36000) NTHETA= 3529(MAXT= 36000) NGRP= 569(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= 2424(MAXA= 36000) NBOND= 2199(MAXB= 36000) NTHETA= 3313(MAXT= 36000) NGRP= 353(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= 3072(MAXA= 36000) NBOND= 2631(MAXB= 36000) NTHETA= 3529(MAXT= 36000) NGRP= 569(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= 2424(MAXA= 36000) NBOND= 2199(MAXB= 36000) NTHETA= 3313(MAXT= 36000) NGRP= 353(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= 3072(MAXA= 36000) NBOND= 2631(MAXB= 36000) NTHETA= 3529(MAXT= 36000) NGRP= 569(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= 2424(MAXA= 36000) NBOND= 2199(MAXB= 36000) NTHETA= 3313(MAXT= 36000) NGRP= 353(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= 3072(MAXA= 36000) NBOND= 2631(MAXB= 36000) NTHETA= 3529(MAXT= 36000) NGRP= 569(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= 2424(MAXA= 36000) NBOND= 2199(MAXB= 36000) NTHETA= 3313(MAXT= 36000) NGRP= 353(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= 3072(MAXA= 36000) NBOND= 2631(MAXB= 36000) NTHETA= 3529(MAXT= 36000) NGRP= 569(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= 2718(MAXA= 36000) NBOND= 2395(MAXB= 36000) NTHETA= 3411(MAXT= 36000) NGRP= 451(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= 3366(MAXA= 36000) NBOND= 2827(MAXB= 36000) NTHETA= 3627(MAXT= 36000) NGRP= 667(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= 2859(MAXA= 36000) NBOND= 2489(MAXB= 36000) NTHETA= 3458(MAXT= 36000) NGRP= 498(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= 3507(MAXA= 36000) NBOND= 2921(MAXB= 36000) NTHETA= 3674(MAXT= 36000) NGRP= 714(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= 3057(MAXA= 36000) NBOND= 2621(MAXB= 36000) NTHETA= 3524(MAXT= 36000) NGRP= 564(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= 3705(MAXA= 36000) NBOND= 3053(MAXB= 36000) NTHETA= 3740(MAXT= 36000) NGRP= 780(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= 3075(MAXA= 36000) NBOND= 2633(MAXB= 36000) NTHETA= 3530(MAXT= 36000) NGRP= 570(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= 3723(MAXA= 36000) NBOND= 3065(MAXB= 36000) NTHETA= 3746(MAXT= 36000) NGRP= 786(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= 3264(MAXA= 36000) NBOND= 2759(MAXB= 36000) NTHETA= 3593(MAXT= 36000) NGRP= 633(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= 3912(MAXA= 36000) NBOND= 3191(MAXB= 36000) NTHETA= 3809(MAXT= 36000) NGRP= 849(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= 3396(MAXA= 36000) NBOND= 2847(MAXB= 36000) NTHETA= 3637(MAXT= 36000) NGRP= 677(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= 4044(MAXA= 36000) NBOND= 3279(MAXB= 36000) NTHETA= 3853(MAXT= 36000) NGRP= 893(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= 3582(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 3699(MAXT= 36000) NGRP= 739(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= 4230(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 3915(MAXT= 36000) NGRP= 955(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= 3651(MAXA= 36000) NBOND= 3017(MAXB= 36000) NTHETA= 3722(MAXT= 36000) NGRP= 762(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= 4299(MAXA= 36000) NBOND= 3449(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 978(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= 3651(MAXA= 36000) NBOND= 3017(MAXB= 36000) NTHETA= 3722(MAXT= 36000) NGRP= 762(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= 4299(MAXA= 36000) NBOND= 3449(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 978(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= 3651(MAXA= 36000) NBOND= 3017(MAXB= 36000) NTHETA= 3722(MAXT= 36000) NGRP= 762(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= 4299(MAXA= 36000) NBOND= 3449(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 978(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= 3651(MAXA= 36000) NBOND= 3017(MAXB= 36000) NTHETA= 3722(MAXT= 36000) NGRP= 762(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= 4299(MAXA= 36000) NBOND= 3449(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 978(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= 3702(MAXA= 36000) NBOND= 3051(MAXB= 36000) NTHETA= 3739(MAXT= 36000) NGRP= 779(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= 4350(MAXA= 36000) NBOND= 3483(MAXB= 36000) NTHETA= 3955(MAXT= 36000) NGRP= 995(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= 3852(MAXA= 36000) NBOND= 3151(MAXB= 36000) NTHETA= 3789(MAXT= 36000) NGRP= 829(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= 4500(MAXA= 36000) NBOND= 3583(MAXB= 36000) NTHETA= 4005(MAXT= 36000) NGRP= 1045(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= 3918(MAXA= 36000) NBOND= 3195(MAXB= 36000) NTHETA= 3811(MAXT= 36000) NGRP= 851(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= 4566(MAXA= 36000) NBOND= 3627(MAXB= 36000) NTHETA= 4027(MAXT= 36000) NGRP= 1067(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= 4071(MAXA= 36000) NBOND= 3297(MAXB= 36000) NTHETA= 3862(MAXT= 36000) NGRP= 902(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= 4719(MAXA= 36000) NBOND= 3729(MAXB= 36000) NTHETA= 4078(MAXT= 36000) NGRP= 1118(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= 4476(MAXA= 36000) NBOND= 3567(MAXB= 36000) NTHETA= 3997(MAXT= 36000) NGRP= 1037(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= 5124(MAXA= 36000) NBOND= 3999(MAXB= 36000) NTHETA= 4213(MAXT= 36000) NGRP= 1253(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= 4494(MAXA= 36000) NBOND= 3579(MAXB= 36000) NTHETA= 4003(MAXT= 36000) NGRP= 1043(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= 5142(MAXA= 36000) NBOND= 4011(MAXB= 36000) NTHETA= 4219(MAXT= 36000) NGRP= 1259(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= 4689(MAXA= 36000) NBOND= 3709(MAXB= 36000) NTHETA= 4068(MAXT= 36000) NGRP= 1108(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= 5337(MAXA= 36000) NBOND= 4141(MAXB= 36000) NTHETA= 4284(MAXT= 36000) NGRP= 1324(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4836(MAXA= 36000) NBOND= 3807(MAXB= 36000) NTHETA= 4117(MAXT= 36000) NGRP= 1157(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= 5484(MAXA= 36000) NBOND= 4239(MAXB= 36000) NTHETA= 4333(MAXT= 36000) NGRP= 1373(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= 4860(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 4125(MAXT= 36000) NGRP= 1165(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= 5508(MAXA= 36000) NBOND= 4255(MAXB= 36000) NTHETA= 4341(MAXT= 36000) NGRP= 1381(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= 4881(MAXA= 36000) NBOND= 3837(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 1172(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= 5529(MAXA= 36000) NBOND= 4269(MAXB= 36000) NTHETA= 4348(MAXT= 36000) NGRP= 1388(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= 4881(MAXA= 36000) NBOND= 3837(MAXB= 36000) NTHETA= 4132(MAXT= 36000) NGRP= 1172(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= 5529(MAXA= 36000) NBOND= 4269(MAXB= 36000) NTHETA= 4348(MAXT= 36000) NGRP= 1388(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(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= 4905(MAXA= 36000) NBOND= 3853(MAXB= 36000) NTHETA= 4140(MAXT= 36000) NGRP= 1180(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= 5553(MAXA= 36000) NBOND= 4285(MAXB= 36000) NTHETA= 4356(MAXT= 36000) NGRP= 1396(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= 4905(MAXA= 36000) NBOND= 3853(MAXB= 36000) NTHETA= 4140(MAXT= 36000) NGRP= 1180(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= 5553(MAXA= 36000) NBOND= 4285(MAXB= 36000) NTHETA= 4356(MAXT= 36000) NGRP= 1396(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= 4905(MAXA= 36000) NBOND= 3853(MAXB= 36000) NTHETA= 4140(MAXT= 36000) NGRP= 1180(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= 5553(MAXA= 36000) NBOND= 4285(MAXB= 36000) NTHETA= 4356(MAXT= 36000) NGRP= 1396(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= 4905(MAXA= 36000) NBOND= 3853(MAXB= 36000) NTHETA= 4140(MAXT= 36000) NGRP= 1180(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= 4905(MAXA= 36000) NBOND= 3853(MAXB= 36000) NTHETA= 4140(MAXT= 36000) NGRP= 1180(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 4905 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/9a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 13 and name HD# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 7.160 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.850 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 13 and name HE# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.920 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.700 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.030 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HN ) (resid 51 and name HA ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HN ) (resid 63 and name HA ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 87 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 9 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 85 and name HN ) (resid 94 and name HA ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 86 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 87 and name HN ) (resid 92 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 44 and name HN ) (resid 50 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 41 and name HA ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 56 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 21 and name HA ) (resid 65 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 91 and name HB ) (resid 92 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 12 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 11 and name HN ) (resid 83 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.910 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 67 and name HN ) (resid 67 and name HE3 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 83 and name HN ) (resid 95 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HB ) (resid 86 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.030 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.930 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.360 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.840 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.920 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.480 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.800 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.540 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.430 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.480 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HB# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.450 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.630 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.910 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.350 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.370 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.890 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.740 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.130 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.270 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.490 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.920 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.670 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.610 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.120 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.720 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.810 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.290 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.500 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.870 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.980 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.940 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.970 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.350 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.400 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.890 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.840 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.640 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.940 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.190 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.780 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.220 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HB# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.790 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.310 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.680 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.110 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.720 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.580 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.230 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.230 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.980 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.050 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.530 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.490 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.080 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.940 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.850 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 83 and name HB# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.870 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.100 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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/9a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -3 17 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PHI 50.0 70.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PSI 7.0 49.0 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4905 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3228 atoms have been selected out of 4905 SELRPN: 3228 atoms have been selected out of 4905 SELRPN: 3228 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4905 SELRPN: 1677 atoms have been selected out of 4905 SELRPN: 1677 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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 4905 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9684 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12625 exclusions, 4287 interactions(1-4) and 8338 GB exclusions NBONDS: found 472975 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8683.413 grad(E)=17.615 E(BOND)=302.826 E(ANGL)=243.409 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=980.937 E(ELEC)=-10953.927 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8770.673 grad(E)=16.597 E(BOND)=307.894 E(ANGL)=250.886 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=973.255 E(ELEC)=-11046.050 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8880.493 grad(E)=16.272 E(BOND)=383.469 E(ANGL)=359.279 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=951.698 E(ELEC)=-11318.281 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9020.694 grad(E)=15.570 E(BOND)=490.316 E(ANGL)=293.138 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=934.212 E(ELEC)=-11481.702 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9081.472 grad(E)=15.751 E(BOND)=689.127 E(ANGL)=251.788 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=914.911 E(ELEC)=-11680.640 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9269.942 grad(E)=15.522 E(BOND)=724.379 E(ANGL)=253.317 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=920.924 E(ELEC)=-11911.904 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9396.705 grad(E)=16.591 E(BOND)=983.313 E(ANGL)=270.314 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=943.652 E(ELEC)=-12337.326 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9728.191 grad(E)=18.141 E(BOND)=872.349 E(ANGL)=316.311 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=984.024 E(ELEC)=-12644.217 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9728.858 grad(E)=18.404 E(BOND)=872.576 E(ANGL)=326.620 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=987.074 E(ELEC)=-12658.470 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10073.233 grad(E)=17.328 E(BOND)=870.794 E(ANGL)=324.405 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=1034.652 E(ELEC)=-13046.426 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10075.693 grad(E)=17.024 E(BOND)=861.581 E(ANGL)=307.861 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=1029.098 E(ELEC)=-13017.575 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10222.728 grad(E)=16.030 E(BOND)=651.025 E(ANGL)=284.904 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=1016.086 E(ELEC)=-12918.086 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10227.548 grad(E)=15.655 E(BOND)=673.911 E(ANGL)=270.660 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=1017.765 E(ELEC)=-12933.226 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10293.928 grad(E)=15.315 E(BOND)=591.478 E(ANGL)=254.439 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=1013.368 E(ELEC)=-12896.555 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10311.914 grad(E)=15.570 E(BOND)=541.645 E(ANGL)=258.134 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=1010.108 E(ELEC)=-12865.144 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10366.218 grad(E)=15.795 E(BOND)=479.835 E(ANGL)=332.950 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=997.664 E(ELEC)=-12920.009 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10370.204 grad(E)=15.491 E(BOND)=489.922 E(ANGL)=305.259 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=999.933 E(ELEC)=-12908.660 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10449.935 grad(E)=15.396 E(BOND)=449.459 E(ANGL)=303.623 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=995.052 E(ELEC)=-12941.410 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10532.265 grad(E)=16.072 E(BOND)=442.963 E(ANGL)=310.529 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=993.046 E(ELEC)=-13022.146 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10704.484 grad(E)=16.519 E(BOND)=570.779 E(ANGL)=288.748 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=972.613 E(ELEC)=-13279.966 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-10705.263 grad(E)=16.671 E(BOND)=584.808 E(ANGL)=293.195 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=972.122 E(ELEC)=-13298.730 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10829.884 grad(E)=15.742 E(BOND)=825.169 E(ANGL)=269.472 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=945.775 E(ELEC)=-13613.643 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-10841.256 grad(E)=15.381 E(BOND)=751.741 E(ANGL)=256.509 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=950.147 E(ELEC)=-13542.996 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-10884.731 grad(E)=15.222 E(BOND)=702.974 E(ANGL)=256.431 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=945.540 E(ELEC)=-13533.018 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10905.749 grad(E)=15.455 E(BOND)=665.963 E(ANGL)=264.993 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=939.935 E(ELEC)=-13519.983 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473278 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10960.231 grad(E)=15.852 E(BOND)=589.466 E(ANGL)=290.061 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=944.355 E(ELEC)=-13527.456 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10962.061 grad(E)=15.614 E(BOND)=598.464 E(ANGL)=279.024 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=943.377 E(ELEC)=-13526.268 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-11039.743 grad(E)=15.565 E(BOND)=557.577 E(ANGL)=289.148 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=963.021 E(ELEC)=-13592.831 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-11052.165 grad(E)=15.890 E(BOND)=553.554 E(ANGL)=307.163 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=979.713 E(ELEC)=-13635.937 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-11096.453 grad(E)=15.997 E(BOND)=534.967 E(ANGL)=287.935 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=994.738 E(ELEC)=-13657.435 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-11110.690 grad(E)=15.335 E(BOND)=536.892 E(ANGL)=269.961 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=989.208 E(ELEC)=-13650.093 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11150.950 grad(E)=15.216 E(BOND)=545.653 E(ANGL)=264.400 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=992.872 E(ELEC)=-13697.217 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0014 ----------------------- | Etotal =-11218.933 grad(E)=15.838 E(BOND)=646.727 E(ANGL)=281.682 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=1016.832 E(ELEC)=-13907.516 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-11221.939 grad(E)=15.559 E(BOND)=622.563 E(ANGL)=272.062 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=1011.886 E(ELEC)=-13871.793 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0009 ----------------------- | Etotal =-11266.449 grad(E)=16.439 E(BOND)=794.971 E(ANGL)=319.851 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=1055.607 E(ELEC)=-14180.220 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0003 ----------------------- | Etotal =-11288.508 grad(E)=15.565 E(BOND)=717.350 E(ANGL)=281.890 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=1037.129 E(ELEC)=-14068.219 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-11375.811 grad(E)=15.278 E(BOND)=680.144 E(ANGL)=260.157 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=1069.084 E(ELEC)=-14128.539 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-11392.111 grad(E)=15.494 E(BOND)=677.666 E(ANGL)=261.005 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=1094.877 E(ELEC)=-14169.002 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473945 intra-atom interactions --------------- cycle= 39 ------ stepsize= 0.0009 ----------------------- | Etotal =-11235.286 grad(E)=18.827 E(BOND)=808.590 E(ANGL)=437.224 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=1183.200 E(ELEC)=-14407.641 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-11417.899 grad(E)=15.412 E(BOND)=692.161 E(ANGL)=268.191 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=1117.124 E(ELEC)=-14238.716 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4905 X-PLOR> vector do (refx=x) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refy=y) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refz=z) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1925 atoms have been selected out of 4905 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4905 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4905 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4905 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4905 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4905 SELRPN: 0 atoms have been selected out of 4905 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14715 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12625 exclusions, 4287 interactions(1-4) and 8338 GB exclusions NBONDS: found 473772 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 =-11417.899 grad(E)=15.412 E(BOND)=692.161 E(ANGL)=268.191 | | E(DIHE)=682.101 E(IMPR)=38.143 E(VDW )=1117.124 E(ELEC)=-14238.716 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11433.148 grad(E)=15.087 E(BOND)=679.652 E(ANGL)=266.962 | | E(DIHE)=682.048 E(IMPR)=38.154 E(VDW )=1115.461 E(ELEC)=-14238.450 | | E(HARM)=0.001 E(CDIH)=3.995 E(NCS )=0.000 E(NOE )=19.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11555.735 grad(E)=12.240 E(BOND)=580.285 E(ANGL)=257.036 | | E(DIHE)=681.575 E(IMPR)=38.278 E(VDW )=1100.710 E(ELEC)=-14236.058 | | E(HARM)=0.054 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=18.692 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11782.770 grad(E)=6.860 E(BOND)=422.212 E(ANGL)=237.421 | | E(DIHE)=679.664 E(IMPR)=39.215 E(VDW )=1043.447 E(ELEC)=-14226.146 | | E(HARM)=1.219 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=17.333 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11900.793 grad(E)=5.003 E(BOND)=364.183 E(ANGL)=228.634 | | E(DIHE)=678.403 E(IMPR)=38.291 E(VDW )=995.219 E(ELEC)=-14225.355 | | E(HARM)=1.778 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=15.686 | | 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= 6 ------ stepsize= 0.0004 ----------------------- | Etotal =-11980.606 grad(E)=6.994 E(BOND)=361.148 E(ANGL)=226.804 | | E(DIHE)=676.256 E(IMPR)=37.969 E(VDW )=921.871 E(ELEC)=-14223.856 | | E(HARM)=3.892 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=13.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-12199.587 grad(E)=6.056 E(BOND)=304.245 E(ANGL)=203.241 | | E(DIHE)=672.480 E(IMPR)=54.655 E(VDW )=803.420 E(ELEC)=-14260.683 | | E(HARM)=11.351 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=8.207 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-12202.228 grad(E)=6.806 E(BOND)=311.799 E(ANGL)=206.398 | | E(DIHE)=672.041 E(IMPR)=56.942 E(VDW )=791.483 E(ELEC)=-14265.112 | | E(HARM)=12.700 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=7.724 | | 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= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-12321.144 grad(E)=8.057 E(BOND)=319.198 E(ANGL)=232.034 | | E(DIHE)=666.812 E(IMPR)=72.623 E(VDW )=686.851 E(ELEC)=-14338.693 | | E(HARM)=30.659 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=4.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =-12346.243 grad(E)=5.565 E(BOND)=273.006 E(ANGL)=215.356 | | E(DIHE)=668.251 E(IMPR)=67.633 E(VDW )=713.225 E(ELEC)=-14317.524 | | E(HARM)=24.346 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=5.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-12443.655 grad(E)=5.077 E(BOND)=277.651 E(ANGL)=206.888 | | E(DIHE)=665.514 E(IMPR)=71.291 E(VDW )=681.064 E(ELEC)=-14385.900 | | E(HARM)=32.516 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=4.390 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-12446.007 grad(E)=5.688 E(BOND)=290.179 E(ANGL)=207.724 | | E(DIHE)=665.045 E(IMPR)=72.097 E(VDW )=675.764 E(ELEC)=-14398.236 | | E(HARM)=34.239 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=4.285 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-12534.416 grad(E)=5.390 E(BOND)=328.743 E(ANGL)=200.378 | | E(DIHE)=662.137 E(IMPR)=77.168 E(VDW )=646.037 E(ELEC)=-14500.590 | | E(HARM)=45.444 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=3.840 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12535.592 grad(E)=4.800 E(BOND)=316.052 E(ANGL)=200.109 | | E(DIHE)=662.426 E(IMPR)=76.567 E(VDW )=648.880 E(ELEC)=-14490.083 | | E(HARM)=44.167 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=3.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-12615.677 grad(E)=3.227 E(BOND)=350.014 E(ANGL)=193.686 | | E(DIHE)=660.236 E(IMPR)=79.817 E(VDW )=624.208 E(ELEC)=-14585.519 | | E(HARM)=56.186 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=3.608 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-12620.982 grad(E)=3.981 E(BOND)=377.533 E(ANGL)=194.716 | | E(DIHE)=659.547 E(IMPR)=81.123 E(VDW )=616.815 E(ELEC)=-14617.197 | | E(HARM)=60.722 E(CDIH)=2.209 E(NCS )=0.000 E(NOE )=3.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12695.039 grad(E)=3.129 E(BOND)=374.877 E(ANGL)=186.641 | | E(DIHE)=657.897 E(IMPR)=87.057 E(VDW )=594.236 E(ELEC)=-14675.753 | | E(HARM)=74.965 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=3.479 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-12700.822 grad(E)=4.000 E(BOND)=389.058 E(ANGL)=187.569 | | E(DIHE)=657.335 E(IMPR)=89.561 E(VDW )=586.784 E(ELEC)=-14697.146 | | E(HARM)=80.864 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=3.486 | | 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= 19 ------ stepsize= 0.0007 ----------------------- | Etotal =-12763.943 grad(E)=4.891 E(BOND)=369.089 E(ANGL)=192.094 | | E(DIHE)=655.208 E(IMPR)=93.528 E(VDW )=559.644 E(ELEC)=-14744.832 | | E(HARM)=104.091 E(CDIH)=3.560 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-12766.814 grad(E)=3.984 E(BOND)=362.402 E(ANGL)=188.968 | | E(DIHE)=655.550 E(IMPR)=92.653 E(VDW )=563.893 E(ELEC)=-14736.694 | | E(HARM)=99.705 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=3.626 | | 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= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12828.512 grad(E)=3.426 E(BOND)=292.771 E(ANGL)=193.793 | | E(DIHE)=654.492 E(IMPR)=94.877 E(VDW )=551.065 E(ELEC)=-14738.756 | | E(HARM)=116.493 E(CDIH)=2.778 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12828.713 grad(E)=3.229 E(BOND)=293.952 E(ANGL)=192.850 | | E(DIHE)=654.544 E(IMPR)=94.718 E(VDW )=551.672 E(ELEC)=-14738.656 | | E(HARM)=115.498 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=3.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-12873.883 grad(E)=2.853 E(BOND)=262.597 E(ANGL)=192.227 | | E(DIHE)=653.707 E(IMPR)=93.905 E(VDW )=546.849 E(ELEC)=-14757.970 | | E(HARM)=128.430 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=4.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-12874.433 grad(E)=3.185 E(BOND)=262.669 E(ANGL)=192.880 | | E(DIHE)=653.608 E(IMPR)=93.850 E(VDW )=546.359 E(ELEC)=-14760.335 | | E(HARM)=130.148 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=4.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12922.563 grad(E)=3.201 E(BOND)=268.600 E(ANGL)=187.629 | | E(DIHE)=652.953 E(IMPR)=93.333 E(VDW )=545.266 E(ELEC)=-14821.832 | | E(HARM)=145.522 E(CDIH)=1.227 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-12922.882 grad(E)=3.473 E(BOND)=272.005 E(ANGL)=187.889 | | E(DIHE)=652.901 E(IMPR)=93.324 E(VDW )=545.260 E(ELEC)=-14827.262 | | E(HARM)=147.001 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=4.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-12985.783 grad(E)=2.855 E(BOND)=285.888 E(ANGL)=174.846 | | E(DIHE)=652.510 E(IMPR)=90.462 E(VDW )=546.007 E(ELEC)=-14903.349 | | E(HARM)=161.388 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=5.158 | | 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= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-12991.889 grad(E)=3.777 E(BOND)=305.166 E(ANGL)=174.325 | | E(DIHE)=652.386 E(IMPR)=89.604 E(VDW )=547.073 E(ELEC)=-14935.695 | | E(HARM)=168.348 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=5.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0007 ----------------------- | Etotal =-13021.838 grad(E)=5.090 E(BOND)=368.002 E(ANGL)=182.895 | | E(DIHE)=651.697 E(IMPR)=84.298 E(VDW )=552.497 E(ELEC)=-15060.840 | | E(HARM)=191.985 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=5.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0002 ----------------------- | Etotal =-13035.992 grad(E)=2.983 E(BOND)=326.889 E(ANGL)=175.177 | | E(DIHE)=651.920 E(IMPR)=85.909 E(VDW )=549.888 E(ELEC)=-15015.562 | | E(HARM)=182.735 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=5.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-13071.928 grad(E)=2.208 E(BOND)=329.508 E(ANGL)=174.497 | | E(DIHE)=651.438 E(IMPR)=85.221 E(VDW )=554.122 E(ELEC)=-15066.703 | | E(HARM)=192.982 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=5.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-13075.431 grad(E)=2.869 E(BOND)=339.939 E(ANGL)=175.799 | | E(DIHE)=651.243 E(IMPR)=85.040 E(VDW )=556.157 E(ELEC)=-15088.466 | | E(HARM)=197.665 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=5.678 | | 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= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-13113.074 grad(E)=3.055 E(BOND)=336.965 E(ANGL)=172.764 | | E(DIHE)=650.402 E(IMPR)=83.880 E(VDW )=561.240 E(ELEC)=-15138.505 | | E(HARM)=212.913 E(CDIH)=1.586 E(NCS )=0.000 E(NOE )=5.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-13113.123 grad(E)=3.168 E(BOND)=337.876 E(ANGL)=172.892 | | E(DIHE)=650.372 E(IMPR)=83.853 E(VDW )=561.457 E(ELEC)=-15140.388 | | E(HARM)=213.526 E(CDIH)=1.603 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-13158.040 grad(E)=2.597 E(BOND)=321.917 E(ANGL)=176.675 | | E(DIHE)=648.717 E(IMPR)=84.123 E(VDW )=564.078 E(ELEC)=-15190.982 | | E(HARM)=229.788 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=5.658 | | 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 474301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-13159.754 grad(E)=3.126 E(BOND)=324.332 E(ANGL)=179.464 | | E(DIHE)=648.341 E(IMPR)=84.318 E(VDW )=564.951 E(ELEC)=-15203.022 | | E(HARM)=233.996 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=5.685 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13196.533 grad(E)=3.435 E(BOND)=311.643 E(ANGL)=192.532 | | E(DIHE)=646.564 E(IMPR)=85.501 E(VDW )=568.888 E(ELEC)=-15266.972 | | E(HARM)=257.605 E(CDIH)=1.973 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-13197.967 grad(E)=2.833 E(BOND)=308.161 E(ANGL)=189.143 | | E(DIHE)=646.837 E(IMPR)=85.233 E(VDW )=568.077 E(ELEC)=-15256.570 | | E(HARM)=253.523 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=5.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-13231.798 grad(E)=2.554 E(BOND)=301.970 E(ANGL)=193.856 | | E(DIHE)=645.107 E(IMPR)=86.421 E(VDW )=570.328 E(ELEC)=-15309.853 | | E(HARM)=273.328 E(CDIH)=1.423 E(NCS )=0.000 E(NOE )=5.621 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-13232.058 grad(E)=2.778 E(BOND)=303.569 E(ANGL)=194.849 | | E(DIHE)=644.948 E(IMPR)=86.563 E(VDW )=570.617 E(ELEC)=-15314.967 | | E(HARM)=275.326 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=5.621 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14715 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13507.384 grad(E)=2.843 E(BOND)=303.569 E(ANGL)=194.849 | | E(DIHE)=644.948 E(IMPR)=86.563 E(VDW )=570.617 E(ELEC)=-15314.967 | | E(HARM)=0.000 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=5.621 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13516.017 grad(E)=2.144 E(BOND)=299.886 E(ANGL)=193.895 | | E(DIHE)=644.906 E(IMPR)=86.610 E(VDW )=570.258 E(ELEC)=-15318.495 | | E(HARM)=0.006 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=5.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13525.654 grad(E)=2.096 E(BOND)=301.749 E(ANGL)=192.772 | | E(DIHE)=644.799 E(IMPR)=86.744 E(VDW )=569.347 E(ELEC)=-15327.860 | | E(HARM)=0.079 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=5.424 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13540.989 grad(E)=1.579 E(BOND)=302.786 E(ANGL)=187.726 | | E(DIHE)=644.622 E(IMPR)=86.576 E(VDW )=568.718 E(ELEC)=-15337.988 | | E(HARM)=0.191 E(CDIH)=1.169 E(NCS )=0.000 E(NOE )=5.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13547.474 grad(E)=2.381 E(BOND)=313.213 E(ANGL)=183.672 | | E(DIHE)=644.419 E(IMPR)=86.460 E(VDW )=568.092 E(ELEC)=-15350.079 | | E(HARM)=0.462 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=4.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-13572.639 grad(E)=2.150 E(BOND)=320.963 E(ANGL)=176.081 | | E(DIHE)=644.044 E(IMPR)=87.136 E(VDW )=566.791 E(ELEC)=-15375.400 | | E(HARM)=1.401 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=4.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13573.268 grad(E)=2.513 E(BOND)=325.185 E(ANGL)=175.643 | | E(DIHE)=643.978 E(IMPR)=87.321 E(VDW )=566.620 E(ELEC)=-15380.093 | | E(HARM)=1.651 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=4.520 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13602.119 grad(E)=2.218 E(BOND)=332.968 E(ANGL)=183.622 | | E(DIHE)=642.965 E(IMPR)=88.807 E(VDW )=563.420 E(ELEC)=-15424.183 | | E(HARM)=3.915 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=4.221 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13602.513 grad(E)=2.488 E(BOND)=336.160 E(ANGL)=185.620 | | E(DIHE)=642.834 E(IMPR)=89.065 E(VDW )=563.089 E(ELEC)=-15429.980 | | E(HARM)=4.307 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=4.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13626.797 grad(E)=2.711 E(BOND)=333.112 E(ANGL)=196.610 | | E(DIHE)=641.756 E(IMPR)=91.397 E(VDW )=562.575 E(ELEC)=-15466.226 | | E(HARM)=8.495 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=4.089 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-13627.368 grad(E)=2.333 E(BOND)=330.689 E(ANGL)=194.519 | | E(DIHE)=641.898 E(IMPR)=91.043 E(VDW )=562.556 E(ELEC)=-15461.445 | | E(HARM)=7.838 E(CDIH)=1.443 E(NCS )=0.000 E(NOE )=4.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-13651.709 grad(E)=2.320 E(BOND)=315.128 E(ANGL)=199.265 | | E(DIHE)=641.093 E(IMPR)=93.649 E(VDW )=565.944 E(ELEC)=-15484.135 | | E(HARM)=12.065 E(CDIH)=1.225 E(NCS )=0.000 E(NOE )=4.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13652.042 grad(E)=2.607 E(BOND)=315.272 E(ANGL)=200.354 | | E(DIHE)=640.985 E(IMPR)=94.017 E(VDW )=566.453 E(ELEC)=-15487.131 | | E(HARM)=12.713 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=4.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13683.376 grad(E)=2.090 E(BOND)=303.060 E(ANGL)=209.736 | | E(DIHE)=640.002 E(IMPR)=96.440 E(VDW )=571.837 E(ELEC)=-15528.907 | | E(HARM)=19.202 E(CDIH)=1.246 E(NCS )=0.000 E(NOE )=4.008 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-13685.781 grad(E)=2.690 E(BOND)=305.038 E(ANGL)=214.953 | | E(DIHE)=639.636 E(IMPR)=97.392 E(VDW )=574.087 E(ELEC)=-15544.270 | | E(HARM)=22.018 E(CDIH)=1.347 E(NCS )=0.000 E(NOE )=4.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13718.175 grad(E)=2.766 E(BOND)=305.069 E(ANGL)=224.783 | | E(DIHE)=638.337 E(IMPR)=100.547 E(VDW )=583.038 E(ELEC)=-15609.799 | | E(HARM)=34.238 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=3.897 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-13718.226 grad(E)=2.660 E(BOND)=304.132 E(ANGL)=224.169 | | E(DIHE)=638.387 E(IMPR)=100.418 E(VDW )=582.660 E(ELEC)=-15607.288 | | E(HARM)=33.709 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=3.898 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13751.456 grad(E)=2.704 E(BOND)=320.289 E(ANGL)=227.417 | | E(DIHE)=637.163 E(IMPR)=102.130 E(VDW )=590.959 E(ELEC)=-15682.978 | | E(HARM)=47.532 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=3.782 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-13751.535 grad(E)=2.839 E(BOND)=322.316 E(ANGL)=227.882 | | E(DIHE)=637.099 E(IMPR)=102.230 E(VDW )=591.434 E(ELEC)=-15686.900 | | E(HARM)=48.328 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=3.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13791.159 grad(E)=2.662 E(BOND)=344.277 E(ANGL)=233.012 | | E(DIHE)=635.583 E(IMPR)=103.324 E(VDW )=601.681 E(ELEC)=-15780.991 | | E(HARM)=65.892 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=3.778 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13792.507 grad(E)=3.189 E(BOND)=354.529 E(ANGL)=235.487 | | E(DIHE)=635.244 E(IMPR)=103.641 E(VDW )=604.232 E(ELEC)=-15802.125 | | E(HARM)=70.284 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=3.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13834.704 grad(E)=2.876 E(BOND)=366.821 E(ANGL)=236.339 | | E(DIHE)=633.539 E(IMPR)=103.314 E(VDW )=621.373 E(ELEC)=-15898.271 | | E(HARM)=96.153 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=3.995 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13834.738 grad(E)=2.956 E(BOND)=368.022 E(ANGL)=236.581 | | E(DIHE)=633.490 E(IMPR)=103.318 E(VDW )=621.925 E(ELEC)=-15901.117 | | E(HARM)=96.990 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=4.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13870.794 grad(E)=2.723 E(BOND)=360.068 E(ANGL)=235.600 | | E(DIHE)=632.005 E(IMPR)=102.110 E(VDW )=639.475 E(ELEC)=-15967.744 | | E(HARM)=121.876 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=4.245 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13870.795 grad(E)=2.714 E(BOND)=360.003 E(ANGL)=235.585 | | E(DIHE)=632.010 E(IMPR)=102.113 E(VDW )=639.413 E(ELEC)=-15967.523 | | E(HARM)=121.788 E(CDIH)=1.572 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13902.788 grad(E)=2.720 E(BOND)=342.372 E(ANGL)=234.521 | | E(DIHE)=630.828 E(IMPR)=100.420 E(VDW )=652.301 E(ELEC)=-16013.107 | | E(HARM)=143.789 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=4.397 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13902.877 grad(E)=2.867 E(BOND)=342.668 E(ANGL)=234.731 | | E(DIHE)=630.765 E(IMPR)=100.337 E(VDW )=653.077 E(ELEC)=-16015.673 | | E(HARM)=145.095 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=4.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13939.862 grad(E)=2.269 E(BOND)=316.305 E(ANGL)=228.900 | | E(DIHE)=629.939 E(IMPR)=97.623 E(VDW )=663.778 E(ELEC)=-16051.368 | | E(HARM)=169.055 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=4.459 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-13940.736 grad(E)=2.625 E(BOND)=315.426 E(ANGL)=229.115 | | E(DIHE)=629.803 E(IMPR)=97.204 E(VDW )=665.878 E(ELEC)=-16057.828 | | E(HARM)=173.660 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=4.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13964.950 grad(E)=2.921 E(BOND)=312.888 E(ANGL)=226.912 | | E(DIHE)=628.793 E(IMPR)=94.826 E(VDW )=673.509 E(ELEC)=-16106.338 | | E(HARM)=197.716 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=4.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-13966.383 grad(E)=2.309 E(BOND)=308.938 E(ANGL)=226.199 | | E(DIHE)=628.976 E(IMPR)=95.215 E(VDW )=671.922 E(ELEC)=-16097.033 | | E(HARM)=192.898 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=4.759 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13986.350 grad(E)=2.075 E(BOND)=319.439 E(ANGL)=223.084 | | E(DIHE)=628.080 E(IMPR)=93.397 E(VDW )=675.355 E(ELEC)=-16139.433 | | E(HARM)=207.140 E(CDIH)=1.528 E(NCS )=0.000 E(NOE )=5.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13986.351 grad(E)=2.092 E(BOND)=319.645 E(ANGL)=223.085 | | E(DIHE)=628.073 E(IMPR)=93.384 E(VDW )=675.387 E(ELEC)=-16139.774 | | E(HARM)=207.259 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=5.063 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-14006.650 grad(E)=1.674 E(BOND)=331.536 E(ANGL)=218.065 | | E(DIHE)=627.215 E(IMPR)=92.450 E(VDW )=678.713 E(ELEC)=-16179.345 | | E(HARM)=217.823 E(CDIH)=1.629 E(NCS )=0.000 E(NOE )=5.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-14007.894 grad(E)=2.097 E(BOND)=339.015 E(ANGL)=217.422 | | E(DIHE)=626.951 E(IMPR)=92.227 E(VDW )=679.988 E(ELEC)=-16191.898 | | E(HARM)=221.323 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=5.347 | | 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= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-14022.623 grad(E)=2.706 E(BOND)=362.991 E(ANGL)=216.989 | | E(DIHE)=626.008 E(IMPR)=91.557 E(VDW )=685.991 E(ELEC)=-16247.580 | | E(HARM)=234.226 E(CDIH)=1.606 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0002 ----------------------- | Etotal =-14024.264 grad(E)=1.994 E(BOND)=353.324 E(ANGL)=216.205 | | E(DIHE)=626.227 E(IMPR)=91.663 E(VDW )=684.386 E(ELEC)=-16234.157 | | E(HARM)=230.994 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=5.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-14044.103 grad(E)=1.625 E(BOND)=354.554 E(ANGL)=216.553 | | E(DIHE)=625.575 E(IMPR)=91.674 E(VDW )=685.118 E(ELEC)=-16263.435 | | E(HARM)=238.835 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=5.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-14046.721 grad(E)=2.240 E(BOND)=360.537 E(ANGL)=218.317 | | E(DIHE)=625.257 E(IMPR)=91.779 E(VDW )=685.778 E(ELEC)=-16278.694 | | E(HARM)=243.181 E(CDIH)=1.539 E(NCS )=0.000 E(NOE )=5.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14066.570 grad(E)=2.353 E(BOND)=352.164 E(ANGL)=220.931 | | E(DIHE)=624.389 E(IMPR)=92.470 E(VDW )=685.738 E(ELEC)=-16305.304 | | E(HARM)=255.203 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=5.618 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4905 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4905 atoms have been selected out of 4905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1925 atoms have been selected out of 4905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.32611 -17.31211 10.72825 velocity [A/ps] : 0.01140 -0.01605 -0.00393 ang. mom. [amu A/ps] : -1245.41567-104829.33838 119664.71786 kin. ener. [Kcal/mol] : 0.11809 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.32611 -17.31211 10.72825 velocity [A/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)=-12884.073 E(kin)=1437.701 temperature=98.333 | | Etotal =-14321.774 grad(E)=2.426 E(BOND)=352.164 E(ANGL)=220.931 | | E(DIHE)=624.389 E(IMPR)=92.470 E(VDW )=685.738 E(ELEC)=-16305.304 | | E(HARM)=0.000 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=5.618 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 475383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11510.712 E(kin)=1281.152 temperature=87.626 | | Etotal =-12791.864 grad(E)=16.398 E(BOND)=782.902 E(ANGL)=543.357 | | E(DIHE)=627.045 E(IMPR)=118.004 E(VDW )=649.496 E(ELEC)=-15997.762 | | E(HARM)=474.278 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=6.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12032.454 E(kin)=1240.123 temperature=84.819 | | Etotal =-13272.577 grad(E)=13.448 E(BOND)=621.919 E(ANGL)=439.807 | | E(DIHE)=625.305 E(IMPR)=107.121 E(VDW )=705.218 E(ELEC)=-16152.627 | | E(HARM)=370.581 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=7.032 | | 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 50 steps ----------------------- | E(kin)+E(total)=434.013 E(kin)=144.923 temperature=9.912 | | Etotal =355.956 grad(E)=2.265 E(BOND)=81.623 E(ANGL)=70.054 | | E(DIHE)=0.822 E(IMPR)=7.212 E(VDW )=33.596 E(ELEC)=98.705 | | E(HARM)=168.319 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=1.423 | | 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 476046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11687.905 E(kin)=1480.166 temperature=101.237 | | Etotal =-13168.071 grad(E)=15.626 E(BOND)=610.611 E(ANGL)=536.380 | | E(DIHE)=626.509 E(IMPR)=116.214 E(VDW )=747.920 E(ELEC)=-16255.317 | | E(HARM)=438.689 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=8.214 | | 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)=-11560.576 E(kin)=1498.589 temperature=102.497 | | Etotal =-13059.165 grad(E)=14.734 E(BOND)=658.808 E(ANGL)=497.813 | | E(DIHE)=627.139 E(IMPR)=117.831 E(VDW )=701.713 E(ELEC)=-16163.034 | | E(HARM)=488.786 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=7.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.203 E(kin)=103.496 temperature=7.079 | | Etotal =122.898 grad(E)=1.509 E(BOND)=72.131 E(ANGL)=50.207 | | E(DIHE)=1.263 E(IMPR)=1.643 E(VDW )=27.589 E(ELEC)=91.564 | | E(HARM)=28.473 E(CDIH)=0.781 E(NCS )=0.000 E(NOE )=1.091 | | 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)=-11796.515 E(kin)=1369.356 temperature=93.658 | | Etotal =-13165.871 grad(E)=14.091 E(BOND)=640.364 E(ANGL)=468.810 | | E(DIHE)=626.222 E(IMPR)=112.476 E(VDW )=703.466 E(ELEC)=-16157.830 | | E(HARM)=429.683 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=7.418 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=389.439 E(kin)=180.439 temperature=12.341 | | Etotal =286.863 grad(E)=2.029 E(BOND)=79.201 E(ANGL)=67.493 | | E(DIHE)=1.406 E(IMPR)=7.486 E(VDW )=30.789 E(ELEC)=95.343 | | E(HARM)=134.403 E(CDIH)=1.019 E(NCS )=0.000 E(NOE )=1.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11711.874 E(kin)=1518.090 temperature=103.831 | | Etotal =-13229.963 grad(E)=13.552 E(BOND)=642.764 E(ANGL)=444.726 | | E(DIHE)=624.686 E(IMPR)=111.106 E(VDW )=648.500 E(ELEC)=-16177.703 | | E(HARM)=463.806 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=8.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11707.306 E(kin)=1467.090 temperature=100.343 | | Etotal =-13174.395 grad(E)=14.300 E(BOND)=646.784 E(ANGL)=476.938 | | E(DIHE)=625.130 E(IMPR)=110.809 E(VDW )=718.536 E(ELEC)=-16203.652 | | E(HARM)=438.867 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=8.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.909 E(kin)=83.440 temperature=5.707 | | Etotal =80.234 grad(E)=1.264 E(BOND)=60.085 E(ANGL)=36.558 | | E(DIHE)=0.910 E(IMPR)=1.610 E(VDW )=44.201 E(ELEC)=35.279 | | E(HARM)=13.327 E(CDIH)=0.959 E(NCS )=0.000 E(NOE )=0.671 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11766.779 E(kin)=1401.934 temperature=95.887 | | Etotal =-13168.713 grad(E)=14.160 E(BOND)=642.504 E(ANGL)=471.519 | | E(DIHE)=625.858 E(IMPR)=111.920 E(VDW )=708.489 E(ELEC)=-16173.104 | | E(HARM)=432.744 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=7.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=320.845 E(kin)=161.706 temperature=11.060 | | Etotal =238.794 grad(E)=1.813 E(BOND)=73.447 E(ANGL)=59.136 | | E(DIHE)=1.363 E(IMPR)=6.232 E(VDW )=36.520 E(ELEC)=83.317 | | E(HARM)=110.094 E(CDIH)=1.003 E(NCS )=0.000 E(NOE )=1.253 | | 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 475951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11757.018 E(kin)=1400.952 temperature=95.819 | | Etotal =-13157.970 grad(E)=14.708 E(BOND)=692.687 E(ANGL)=478.868 | | E(DIHE)=621.339 E(IMPR)=112.707 E(VDW )=723.719 E(ELEC)=-16244.270 | | E(HARM)=444.582 E(CDIH)=3.125 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11738.639 E(kin)=1468.323 temperature=100.427 | | Etotal =-13206.962 grad(E)=14.277 E(BOND)=636.936 E(ANGL)=471.776 | | E(DIHE)=622.792 E(IMPR)=111.745 E(VDW )=689.606 E(ELEC)=-16195.829 | | E(HARM)=445.532 E(CDIH)=2.764 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.383 E(kin)=59.860 temperature=4.094 | | Etotal =56.590 grad(E)=0.719 E(BOND)=48.107 E(ANGL)=22.482 | | E(DIHE)=0.794 E(IMPR)=0.766 E(VDW )=20.191 E(ELEC)=18.123 | | E(HARM)=11.675 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=0.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11759.744 E(kin)=1418.531 temperature=97.022 | | Etotal =-13178.275 grad(E)=14.190 E(BOND)=641.112 E(ANGL)=471.584 | | E(DIHE)=625.092 E(IMPR)=111.877 E(VDW )=703.768 E(ELEC)=-16178.785 | | E(HARM)=435.941 E(CDIH)=3.379 E(NCS )=0.000 E(NOE )=7.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=278.208 E(kin)=146.061 temperature=9.990 | | Etotal =209.384 grad(E)=1.612 E(BOND)=68.046 E(ANGL)=52.433 | | E(DIHE)=1.820 E(IMPR)=5.411 E(VDW )=34.192 E(ELEC)=73.384 | | E(HARM)=95.683 E(CDIH)=0.980 E(NCS )=0.000 E(NOE )=1.140 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.32399 -17.31220 10.72974 velocity [A/ps] : -0.01823 0.00836 0.01213 ang. mom. [amu A/ps] : 14155.66089-153577.30708 48847.64843 kin. ener. [Kcal/mol] : 0.16101 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: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1925 atoms have been selected out of 4905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.32399 -17.31220 10.72974 velocity [A/ps] : 0.02146 0.02467 0.01946 ang. mom. [amu A/ps] : 59853.66976 -54929.78673 110543.94092 kin. ener. [Kcal/mol] : 0.42433 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.32399 -17.31220 10.72974 velocity [A/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)=-10660.368 E(kin)=2942.184 temperature=201.233 | | Etotal =-13602.553 grad(E)=14.455 E(BOND)=692.687 E(ANGL)=478.868 | | E(DIHE)=621.339 E(IMPR)=112.707 E(VDW )=723.719 E(ELEC)=-16244.270 | | E(HARM)=0.000 E(CDIH)=3.125 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 | ------------------------------------------------------------------------------- NBONDS: found 476123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8773.610 E(kin)=2769.571 temperature=189.427 | | Etotal =-11543.181 grad(E)=23.572 E(BOND)=1241.901 E(ANGL)=834.456 | | E(DIHE)=614.004 E(IMPR)=135.104 E(VDW )=630.086 E(ELEC)=-15880.607 | | E(HARM)=863.702 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=12.321 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9517.664 E(kin)=2616.328 temperature=178.946 | | Etotal =-12133.992 grad(E)=21.395 E(BOND)=1049.111 E(ANGL)=750.496 | | E(DIHE)=618.389 E(IMPR)=121.631 E(VDW )=727.883 E(ELEC)=-16104.143 | | E(HARM)=688.429 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=10.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=612.906 E(kin)=178.889 temperature=12.235 | | Etotal =515.287 grad(E)=1.893 E(BOND)=98.097 E(ANGL)=91.947 | | E(DIHE)=2.096 E(IMPR)=9.090 E(VDW )=58.556 E(ELEC)=136.029 | | E(HARM)=293.927 E(CDIH)=1.437 E(NCS )=0.000 E(NOE )=0.704 | | 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 476611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8805.007 E(kin)=2939.490 temperature=201.049 | | Etotal =-11744.497 grad(E)=23.851 E(BOND)=1089.254 E(ANGL)=903.452 | | E(DIHE)=618.544 E(IMPR)=130.294 E(VDW )=826.126 E(ELEC)=-16125.645 | | E(HARM)=790.780 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=17.600 | | 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)=-8754.977 E(kin)=2935.498 temperature=200.776 | | Etotal =-11690.475 grad(E)=22.948 E(BOND)=1139.522 E(ANGL)=836.264 | | E(DIHE)=616.181 E(IMPR)=131.336 E(VDW )=723.707 E(ELEC)=-15987.703 | | E(HARM)=834.046 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=11.226 | | 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)=23.082 E(kin)=96.882 temperature=6.626 | | Etotal =99.236 grad(E)=1.091 E(BOND)=65.732 E(ANGL)=57.462 | | E(DIHE)=3.334 E(IMPR)=3.096 E(VDW )=56.449 E(ELEC)=95.419 | | E(HARM)=20.631 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=2.232 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9136.320 E(kin)=2775.913 temperature=189.861 | | Etotal =-11912.234 grad(E)=22.171 E(BOND)=1094.317 E(ANGL)=793.380 | | E(DIHE)=617.285 E(IMPR)=126.484 E(VDW )=725.795 E(ELEC)=-16045.923 | | E(HARM)=761.238 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=10.664 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=577.509 E(kin)=214.851 temperature=14.695 | | Etotal =432.274 grad(E)=1.729 E(BOND)=94.950 E(ANGL)=87.847 | | E(DIHE)=2.996 E(IMPR)=8.346 E(VDW )=57.551 E(ELEC)=131.125 | | E(HARM)=220.705 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=1.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8776.611 E(kin)=2932.712 temperature=200.586 | | Etotal =-11709.323 grad(E)=22.641 E(BOND)=1101.781 E(ANGL)=808.907 | | E(DIHE)=626.111 E(IMPR)=129.768 E(VDW )=685.625 E(ELEC)=-15893.010 | | E(HARM)=815.010 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=10.577 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8806.929 E(kin)=2918.383 temperature=199.605 | | Etotal =-11725.312 grad(E)=22.804 E(BOND)=1126.731 E(ANGL)=826.677 | | E(DIHE)=621.940 E(IMPR)=125.677 E(VDW )=746.144 E(ELEC)=-15983.147 | | E(HARM)=794.204 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=11.525 | | 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)=22.522 E(kin)=80.383 temperature=5.498 | | Etotal =81.776 grad(E)=0.881 E(BOND)=52.630 E(ANGL)=42.482 | | E(DIHE)=2.500 E(IMPR)=2.009 E(VDW )=50.980 E(ELEC)=68.941 | | E(HARM)=13.596 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=2.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9026.523 E(kin)=2823.403 temperature=193.109 | | Etotal =-11849.926 grad(E)=22.382 E(BOND)=1105.121 E(ANGL)=804.479 | | E(DIHE)=618.836 E(IMPR)=126.215 E(VDW )=732.578 E(ELEC)=-16024.998 | | E(HARM)=772.226 E(CDIH)=4.664 E(NCS )=0.000 E(NOE )=10.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=496.613 E(kin)=193.490 temperature=13.234 | | Etotal =366.835 grad(E)=1.530 E(BOND)=84.659 E(ANGL)=77.412 | | E(DIHE)=3.589 E(IMPR)=6.923 E(VDW )=56.271 E(ELEC)=117.994 | | E(HARM)=181.044 E(CDIH)=1.465 E(NCS )=0.000 E(NOE )=2.228 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8905.222 E(kin)=3036.761 temperature=207.702 | | Etotal =-11941.983 grad(E)=21.680 E(BOND)=1099.654 E(ANGL)=746.162 | | E(DIHE)=624.097 E(IMPR)=120.724 E(VDW )=733.464 E(ELEC)=-16006.170 | | E(HARM)=721.490 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=13.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8816.620 E(kin)=2948.200 temperature=201.645 | | Etotal =-11764.820 grad(E)=22.783 E(BOND)=1127.499 E(ANGL)=815.305 | | E(DIHE)=626.298 E(IMPR)=130.438 E(VDW )=715.817 E(ELEC)=-15991.438 | | E(HARM)=793.735 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=12.368 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.140 E(kin)=59.087 temperature=4.041 | | Etotal =74.675 grad(E)=0.565 E(BOND)=45.615 E(ANGL)=33.679 | | E(DIHE)=1.227 E(IMPR)=4.438 E(VDW )=32.150 E(ELEC)=38.829 | | E(HARM)=31.245 E(CDIH)=1.224 E(NCS )=0.000 E(NOE )=1.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8974.047 E(kin)=2854.603 temperature=195.243 | | Etotal =-11828.650 grad(E)=22.483 E(BOND)=1110.716 E(ANGL)=807.186 | | E(DIHE)=620.702 E(IMPR)=127.271 E(VDW )=728.388 E(ELEC)=-16016.608 | | E(HARM)=777.603 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=11.306 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=439.910 E(kin)=178.527 temperature=12.210 | | Etotal =321.990 grad(E)=1.366 E(BOND)=77.391 E(ANGL)=69.282 | | E(DIHE)=4.525 E(IMPR)=6.649 E(VDW )=51.825 E(ELEC)=105.024 | | E(HARM)=157.840 E(CDIH)=1.425 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.32468 -17.31149 10.72787 velocity [A/ps] : 0.03016 -0.02885 -0.01684 ang. mom. [amu A/ps] :-171082.38248 58832.41084 171966.26771 kin. ener. [Kcal/mol] : 0.59365 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: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1925 atoms have been selected out of 4905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.32468 -17.31149 10.72787 velocity [A/ps] : -0.04372 0.01518 -0.01857 ang. mom. [amu A/ps] : -58306.05059 -74669.27868 -89338.60141 kin. ener. [Kcal/mol] : 0.72892 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.32468 -17.31149 10.72787 velocity [A/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)=-8117.027 E(kin)=4546.446 temperature=310.958 | | Etotal =-12663.473 grad(E)=21.267 E(BOND)=1099.654 E(ANGL)=746.162 | | E(DIHE)=624.097 E(IMPR)=120.724 E(VDW )=733.464 E(ELEC)=-16006.170 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=13.376 | | 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 476610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5766.101 E(kin)=4156.054 temperature=284.257 | | Etotal =-9922.155 grad(E)=29.558 E(BOND)=1767.147 E(ANGL)=1204.391 | | E(DIHE)=628.824 E(IMPR)=136.321 E(VDW )=626.488 E(ELEC)=-15523.613 | | E(HARM)=1215.757 E(CDIH)=5.878 E(NCS )=0.000 E(NOE )=16.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6753.264 E(kin)=3997.240 temperature=273.395 | | Etotal =-10750.504 grad(E)=27.394 E(BOND)=1502.495 E(ANGL)=1084.933 | | E(DIHE)=623.727 E(IMPR)=131.323 E(VDW )=714.725 E(ELEC)=-15782.605 | | E(HARM)=951.485 E(CDIH)=7.481 E(NCS )=0.000 E(NOE )=15.931 | | 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 50 steps ----------------------- | E(kin)+E(total)=787.979 E(kin)=211.823 temperature=14.488 | | Etotal =697.398 grad(E)=1.816 E(BOND)=124.660 E(ANGL)=100.938 | | E(DIHE)=2.102 E(IMPR)=5.099 E(VDW )=67.728 E(ELEC)=188.751 | | E(HARM)=405.568 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=1.151 | | 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 477336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5773.826 E(kin)=4427.839 temperature=302.846 | | Etotal =-10201.666 grad(E)=29.520 E(BOND)=1570.000 E(ANGL)=1281.221 | | E(DIHE)=628.763 E(IMPR)=146.164 E(VDW )=824.211 E(ELEC)=-15755.986 | | E(HARM)=1072.017 E(CDIH)=8.628 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)=-5714.029 E(kin)=4395.389 temperature=300.627 | | Etotal =-10109.418 grad(E)=29.192 E(BOND)=1644.475 E(ANGL)=1198.239 | | E(DIHE)=626.479 E(IMPR)=146.627 E(VDW )=732.099 E(ELEC)=-15617.007 | | E(HARM)=1137.857 E(CDIH)=7.284 E(NCS )=0.000 E(NOE )=14.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.571 E(kin)=95.682 temperature=6.544 | | Etotal =99.012 grad(E)=0.796 E(BOND)=71.172 E(ANGL)=60.317 | | E(DIHE)=1.187 E(IMPR)=4.062 E(VDW )=49.648 E(ELEC)=89.346 | | E(HARM)=28.008 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=3.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6233.647 E(kin)=4196.315 temperature=287.011 | | Etotal =-10429.961 grad(E)=28.293 E(BOND)=1573.485 E(ANGL)=1141.586 | | E(DIHE)=625.103 E(IMPR)=138.975 E(VDW )=723.412 E(ELEC)=-15699.806 | | E(HARM)=1044.671 E(CDIH)=7.383 E(NCS )=0.000 E(NOE )=15.229 | | 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 100 steps ----------------------- | E(kin)+E(total)=762.110 E(kin)=258.152 temperature=17.657 | | Etotal =592.310 grad(E)=1.665 E(BOND)=123.864 E(ANGL)=100.612 | | E(DIHE)=2.192 E(IMPR)=8.933 E(VDW )=60.013 E(ELEC)=169.294 | | E(HARM)=302.189 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=2.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5809.036 E(kin)=4348.527 temperature=297.421 | | Etotal =-10157.564 grad(E)=29.037 E(BOND)=1620.108 E(ANGL)=1200.437 | | E(DIHE)=624.411 E(IMPR)=144.169 E(VDW )=702.874 E(ELEC)=-15630.114 | | E(HARM)=1157.333 E(CDIH)=7.959 E(NCS )=0.000 E(NOE )=15.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5838.786 E(kin)=4389.362 temperature=300.214 | | Etotal =-10228.149 grad(E)=28.982 E(BOND)=1624.627 E(ANGL)=1178.791 | | E(DIHE)=629.166 E(IMPR)=140.760 E(VDW )=748.701 E(ELEC)=-15671.309 | | E(HARM)=1096.243 E(CDIH)=7.243 E(NCS )=0.000 E(NOE )=17.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.666 E(kin)=77.059 temperature=5.271 | | Etotal =76.046 grad(E)=0.602 E(BOND)=49.694 E(ANGL)=42.951 | | E(DIHE)=3.124 E(IMPR)=2.457 E(VDW )=48.798 E(ELEC)=37.282 | | E(HARM)=45.201 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=2.802 | | 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)=-6102.027 E(kin)=4260.664 temperature=291.412 | | Etotal =-10362.690 grad(E)=28.522 E(BOND)=1590.532 E(ANGL)=1153.988 | | E(DIHE)=626.457 E(IMPR)=139.570 E(VDW )=731.842 E(ELEC)=-15690.307 | | E(HARM)=1061.862 E(CDIH)=7.336 E(NCS )=0.000 E(NOE )=16.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=649.673 E(kin)=233.858 temperature=15.995 | | Etotal =494.840 grad(E)=1.441 E(BOND)=107.855 E(ANGL)=87.585 | | E(DIHE)=3.182 E(IMPR)=7.478 E(VDW )=57.766 E(ELEC)=140.537 | | E(HARM)=249.301 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=2.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5955.030 E(kin)=4509.962 temperature=308.463 | | Etotal =-10464.992 grad(E)=28.073 E(BOND)=1605.121 E(ANGL)=1126.272 | | E(DIHE)=638.235 E(IMPR)=137.746 E(VDW )=766.794 E(ELEC)=-15782.562 | | E(HARM)=1018.093 E(CDIH)=7.702 E(NCS )=0.000 E(NOE )=17.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5848.155 E(kin)=4414.560 temperature=301.938 | | Etotal =-10262.716 grad(E)=28.952 E(BOND)=1621.435 E(ANGL)=1166.312 | | E(DIHE)=633.175 E(IMPR)=140.338 E(VDW )=720.063 E(ELEC)=-15677.401 | | E(HARM)=1112.234 E(CDIH)=7.248 E(NCS )=0.000 E(NOE )=13.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.761 E(kin)=66.556 temperature=4.552 | | Etotal =88.615 grad(E)=0.564 E(BOND)=54.910 E(ANGL)=37.490 | | E(DIHE)=3.795 E(IMPR)=3.169 E(VDW )=21.822 E(ELEC)=39.779 | | E(HARM)=50.569 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=2.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6038.559 E(kin)=4299.138 temperature=294.043 | | Etotal =-10337.697 grad(E)=28.630 E(BOND)=1598.258 E(ANGL)=1157.069 | | E(DIHE)=628.137 E(IMPR)=139.762 E(VDW )=728.897 E(ELEC)=-15687.080 | | E(HARM)=1074.455 E(CDIH)=7.314 E(NCS )=0.000 E(NOE )=15.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=573.689 E(kin)=215.790 temperature=14.759 | | Etotal =432.998 grad(E)=1.293 E(BOND)=98.271 E(ANGL)=78.315 | | E(DIHE)=4.434 E(IMPR)=6.676 E(VDW )=51.456 E(ELEC)=123.450 | | E(HARM)=218.468 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=2.801 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.32156 -17.31869 10.72591 velocity [A/ps] : 0.03164 0.01359 -0.01836 ang. mom. [amu A/ps] : 42628.88166-185956.80329 18952.17702 kin. ener. [Kcal/mol] : 0.44623 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: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1925 atoms have been selected out of 4905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.32156 -17.31869 10.72591 velocity [A/ps] : 0.04154 0.01074 0.01425 ang. mom. [amu A/ps] : 67809.35655 246738.98941 119995.05765 kin. ener. [Kcal/mol] : 0.59898 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.32156 -17.31869 10.72591 velocity [A/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)=-5695.145 E(kin)=5787.940 temperature=395.871 | | Etotal =-11483.085 grad(E)=27.578 E(BOND)=1605.121 E(ANGL)=1126.272 | | E(DIHE)=638.235 E(IMPR)=137.746 E(VDW )=766.794 E(ELEC)=-15782.562 | | E(HARM)=0.000 E(CDIH)=7.702 E(NCS )=0.000 E(NOE )=17.606 | | 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 477165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2788.714 E(kin)=5688.752 temperature=389.087 | | Etotal =-8477.467 grad(E)=34.159 E(BOND)=2241.847 E(ANGL)=1612.557 | | E(DIHE)=643.383 E(IMPR)=159.797 E(VDW )=628.276 E(ELEC)=-15377.114 | | E(HARM)=1586.359 E(CDIH)=6.324 E(NCS )=0.000 E(NOE )=21.104 | | 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)=-4027.644 E(kin)=5372.415 temperature=367.451 | | Etotal =-9400.059 grad(E)=32.287 E(BOND)=1970.184 E(ANGL)=1435.654 | | E(DIHE)=640.410 E(IMPR)=141.432 E(VDW )=766.903 E(ELEC)=-15613.763 | | E(HARM)=1230.107 E(CDIH)=8.511 E(NCS )=0.000 E(NOE )=20.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=959.246 E(kin)=229.817 temperature=15.719 | | Etotal =849.225 grad(E)=1.635 E(BOND)=147.231 E(ANGL)=123.027 | | E(DIHE)=4.319 E(IMPR)=9.142 E(VDW )=78.090 E(ELEC)=164.004 | | E(HARM)=543.911 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=3.954 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2739.438 E(kin)=5839.674 temperature=399.410 | | Etotal =-8579.113 grad(E)=34.685 E(BOND)=2066.367 E(ANGL)=1700.455 | | E(DIHE)=630.628 E(IMPR)=161.028 E(VDW )=795.259 E(ELEC)=-15409.141 | | E(HARM)=1440.638 E(CDIH)=13.423 E(NCS )=0.000 E(NOE )=22.232 | | 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)=-2740.250 E(kin)=5844.897 temperature=399.767 | | Etotal =-8585.148 grad(E)=34.145 E(BOND)=2141.385 E(ANGL)=1584.330 | | E(DIHE)=638.374 E(IMPR)=162.702 E(VDW )=659.995 E(ELEC)=-15253.594 | | E(HARM)=1450.414 E(CDIH)=10.946 E(NCS )=0.000 E(NOE )=20.300 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.561 E(kin)=94.282 temperature=6.449 | | Etotal =92.836 grad(E)=0.718 E(BOND)=71.013 E(ANGL)=61.681 | | E(DIHE)=2.934 E(IMPR)=2.344 E(VDW )=62.012 E(ELEC)=93.988 | | E(HARM)=41.957 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=3.851 | | 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)=-3383.947 E(kin)=5608.656 temperature=383.609 | | Etotal =-8992.604 grad(E)=33.216 E(BOND)=2055.784 E(ANGL)=1509.992 | | E(DIHE)=639.392 E(IMPR)=152.067 E(VDW )=713.449 E(ELEC)=-15433.679 | | E(HARM)=1340.261 E(CDIH)=9.729 E(NCS )=0.000 E(NOE )=20.402 | | 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)=935.219 E(kin)=294.385 temperature=20.135 | | Etotal =728.643 grad(E)=1.568 E(BOND)=143.831 E(ANGL)=122.459 | | E(DIHE)=3.830 E(IMPR)=12.555 E(VDW )=88.483 E(ELEC)=224.267 | | E(HARM)=401.165 E(CDIH)=2.977 E(NCS )=0.000 E(NOE )=3.904 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2907.537 E(kin)=5840.711 temperature=399.481 | | Etotal =-8748.248 grad(E)=33.695 E(BOND)=2094.134 E(ANGL)=1534.275 | | E(DIHE)=629.286 E(IMPR)=142.549 E(VDW )=704.400 E(ELEC)=-15299.869 | | E(HARM)=1415.460 E(CDIH)=7.478 E(NCS )=0.000 E(NOE )=24.039 | | 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)=-2902.148 E(kin)=5874.753 temperature=401.809 | | Etotal =-8776.901 grad(E)=33.891 E(BOND)=2116.458 E(ANGL)=1563.833 | | E(DIHE)=623.265 E(IMPR)=151.075 E(VDW )=760.509 E(ELEC)=-15400.128 | | E(HARM)=1379.238 E(CDIH)=9.801 E(NCS )=0.000 E(NOE )=19.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.023 E(kin)=89.593 temperature=6.128 | | Etotal =88.222 grad(E)=0.684 E(BOND)=60.042 E(ANGL)=58.328 | | E(DIHE)=2.969 E(IMPR)=6.013 E(VDW )=23.279 E(ELEC)=53.791 | | E(HARM)=25.832 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=3.139 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3223.348 E(kin)=5697.355 temperature=389.676 | | Etotal =-8920.703 grad(E)=33.441 E(BOND)=2076.009 E(ANGL)=1527.939 | | E(DIHE)=634.016 E(IMPR)=151.736 E(VDW )=729.135 E(ELEC)=-15422.495 | | E(HARM)=1353.253 E(CDIH)=9.753 E(NCS )=0.000 E(NOE )=19.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=797.660 E(kin)=276.017 temperature=18.878 | | Etotal =605.707 grad(E)=1.377 E(BOND)=125.743 E(ANGL)=108.516 | | E(DIHE)=8.397 E(IMPR)=10.833 E(VDW )=76.761 E(ELEC)=186.401 | | E(HARM)=328.404 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=3.722 | | 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 477238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2955.600 E(kin)=6000.159 temperature=410.386 | | Etotal =-8955.760 grad(E)=32.459 E(BOND)=2056.735 E(ANGL)=1476.634 | | E(DIHE)=631.936 E(IMPR)=148.734 E(VDW )=752.186 E(ELEC)=-15398.732 | | E(HARM)=1337.835 E(CDIH)=14.248 E(NCS )=0.000 E(NOE )=24.665 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2939.485 E(kin)=5859.710 temperature=400.780 | | Etotal =-8799.195 grad(E)=33.691 E(BOND)=2110.105 E(ANGL)=1535.132 | | E(DIHE)=631.623 E(IMPR)=148.686 E(VDW )=700.767 E(ELEC)=-15359.272 | | E(HARM)=1399.704 E(CDIH)=10.439 E(NCS )=0.000 E(NOE )=23.621 | | 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)=17.990 E(kin)=75.647 temperature=5.174 | | Etotal =76.642 grad(E)=0.716 E(BOND)=57.471 E(ANGL)=54.807 | | E(DIHE)=2.804 E(IMPR)=4.334 E(VDW )=19.445 E(ELEC)=36.196 | | E(HARM)=26.910 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=3.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3152.382 E(kin)=5737.944 temperature=392.452 | | Etotal =-8890.326 grad(E)=33.504 E(BOND)=2084.533 E(ANGL)=1529.737 | | E(DIHE)=633.418 E(IMPR)=150.974 E(VDW )=722.043 E(ELEC)=-15406.689 | | E(HARM)=1364.866 E(CDIH)=9.924 E(NCS )=0.000 E(NOE )=20.868 | | 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 200 steps ----------------------- | E(kin)+E(total)=701.702 E(kin)=252.016 temperature=17.237 | | Etotal =528.581 grad(E)=1.250 E(BOND)=113.588 E(ANGL)=97.941 | | E(DIHE)=7.478 E(IMPR)=9.719 E(VDW )=68.298 E(ELEC)=164.730 | | E(HARM)=285.434 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=4.008 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.32349 -17.31390 10.73248 velocity [A/ps] : -0.00333 0.01960 0.04892 ang. mom. [amu A/ps] : 309670.74808 46251.59547 56807.80832 kin. ener. [Kcal/mol] : 0.81712 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: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1925 atoms have been selected out of 4905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.32349 -17.31390 10.73248 velocity [A/ps] : -0.00424 -0.02781 0.02441 ang. mom. [amu A/ps] : -35990.93293 195935.52375 79825.14895 kin. ener. [Kcal/mol] : 0.40652 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.32349 -17.31390 10.73248 velocity [A/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)=-2948.852 E(kin)=7344.743 temperature=502.350 | | Etotal =-10293.595 grad(E)=31.934 E(BOND)=2056.735 E(ANGL)=1476.634 | | E(DIHE)=631.936 E(IMPR)=148.734 E(VDW )=752.186 E(ELEC)=-15398.732 | | E(HARM)=0.000 E(CDIH)=14.248 E(NCS )=0.000 E(NOE )=24.665 | | 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 477334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=333.864 E(kin)=7097.007 temperature=485.406 | | Etotal =-6763.143 grad(E)=39.255 E(BOND)=2785.334 E(ANGL)=1932.050 | | E(DIHE)=635.575 E(IMPR)=188.787 E(VDW )=575.232 E(ELEC)=-14906.160 | | E(HARM)=1981.885 E(CDIH)=16.254 E(NCS )=0.000 E(NOE )=27.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1116.003 E(kin)=6771.699 temperature=463.156 | | Etotal =-7887.702 grad(E)=36.843 E(BOND)=2448.574 E(ANGL)=1799.066 | | E(DIHE)=633.670 E(IMPR)=160.885 E(VDW )=668.186 E(ELEC)=-15107.133 | | E(HARM)=1471.732 E(CDIH)=11.785 E(NCS )=0.000 E(NOE )=25.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1114.057 E(kin)=264.550 temperature=18.094 | | Etotal =1017.772 grad(E)=1.773 E(BOND)=176.480 E(ANGL)=139.217 | | E(DIHE)=2.780 E(IMPR)=14.383 E(VDW )=99.289 E(ELEC)=170.196 | | E(HARM)=663.571 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=3.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=253.320 E(kin)=7246.331 temperature=495.619 | | Etotal =-6993.011 grad(E)=39.667 E(BOND)=2626.861 E(ANGL)=2055.889 | | E(DIHE)=638.909 E(IMPR)=179.206 E(VDW )=756.248 E(ELEC)=-15016.885 | | E(HARM)=1747.753 E(CDIH)=8.087 E(NCS )=0.000 E(NOE )=10.921 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=289.077 E(kin)=7326.832 temperature=501.125 | | Etotal =-7037.755 grad(E)=38.777 E(BOND)=2660.072 E(ANGL)=1966.618 | | E(DIHE)=635.226 E(IMPR)=181.100 E(VDW )=675.978 E(ELEC)=-14939.294 | | E(HARM)=1750.011 E(CDIH)=13.286 E(NCS )=0.000 E(NOE )=19.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.798 E(kin)=114.918 temperature=7.860 | | Etotal =129.716 grad(E)=0.748 E(BOND)=67.936 E(ANGL)=71.239 | | E(DIHE)=2.117 E(IMPR)=6.214 E(VDW )=63.482 E(ELEC)=47.291 | | E(HARM)=80.957 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=4.777 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-413.463 E(kin)=7049.266 temperature=482.141 | | Etotal =-7462.729 grad(E)=37.810 E(BOND)=2554.323 E(ANGL)=1882.842 | | E(DIHE)=634.448 E(IMPR)=170.993 E(VDW )=672.082 E(ELEC)=-15023.214 | | E(HARM)=1610.872 E(CDIH)=12.535 E(NCS )=0.000 E(NOE )=22.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1056.810 E(kin)=344.441 temperature=23.558 | | Etotal =840.800 grad(E)=1.670 E(BOND)=170.479 E(ANGL)=138.732 | | E(DIHE)=2.590 E(IMPR)=14.997 E(VDW )=83.423 E(ELEC)=150.479 | | E(HARM)=492.748 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=5.169 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=232.224 E(kin)=7278.694 temperature=497.833 | | Etotal =-7046.469 grad(E)=38.758 E(BOND)=2685.794 E(ANGL)=1932.062 | | E(DIHE)=642.508 E(IMPR)=180.567 E(VDW )=677.666 E(ELEC)=-14935.986 | | E(HARM)=1735.888 E(CDIH)=12.959 E(NCS )=0.000 E(NOE )=22.072 | | 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)=184.875 E(kin)=7313.710 temperature=500.228 | | Etotal =-7128.835 grad(E)=38.618 E(BOND)=2634.525 E(ANGL)=1939.956 | | E(DIHE)=635.835 E(IMPR)=172.700 E(VDW )=702.863 E(ELEC)=-14989.123 | | E(HARM)=1741.468 E(CDIH)=12.606 E(NCS )=0.000 E(NOE )=20.336 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.244 E(kin)=98.367 temperature=6.728 | | Etotal =103.472 grad(E)=0.655 E(BOND)=56.574 E(ANGL)=55.722 | | E(DIHE)=3.849 E(IMPR)=5.830 E(VDW )=28.539 E(ELEC)=61.158 | | E(HARM)=24.899 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=5.724 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-214.017 E(kin)=7137.414 temperature=488.170 | | Etotal =-7351.431 grad(E)=38.079 E(BOND)=2581.057 E(ANGL)=1901.880 | | E(DIHE)=634.910 E(IMPR)=171.562 E(VDW )=682.342 E(ELEC)=-15011.850 | | E(HARM)=1654.404 E(CDIH)=12.559 E(NCS )=0.000 E(NOE )=21.706 | | 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 150 steps ----------------------- | E(kin)+E(total)=908.204 E(kin)=312.824 temperature=21.396 | | Etotal =706.852 grad(E)=1.465 E(BOND)=147.891 E(ANGL)=120.793 | | E(DIHE)=3.136 E(IMPR)=12.724 E(VDW )=71.565 E(ELEC)=128.845 | | E(HARM)=407.264 E(CDIH)=4.117 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 | ------------------------------------------------------------------------------- NBONDS: found 477625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=83.935 E(kin)=7484.264 temperature=511.893 | | Etotal =-7400.329 grad(E)=37.793 E(BOND)=2606.536 E(ANGL)=1853.049 | | E(DIHE)=633.818 E(IMPR)=158.450 E(VDW )=714.312 E(ELEC)=-15045.793 | | E(HARM)=1647.953 E(CDIH)=16.910 E(NCS )=0.000 E(NOE )=14.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=190.175 E(kin)=7339.957 temperature=502.023 | | Etotal =-7149.781 grad(E)=38.744 E(BOND)=2650.486 E(ANGL)=1934.551 | | E(DIHE)=635.027 E(IMPR)=171.751 E(VDW )=672.862 E(ELEC)=-14942.281 | | E(HARM)=1696.850 E(CDIH)=10.534 E(NCS )=0.000 E(NOE )=20.440 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.673 E(kin)=81.974 temperature=5.607 | | Etotal =99.604 grad(E)=0.630 E(BOND)=42.014 E(ANGL)=58.129 | | E(DIHE)=2.944 E(IMPR)=5.893 E(VDW )=23.939 E(ELEC)=33.443 | | E(HARM)=36.843 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=3.654 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-112.969 E(kin)=7188.049 temperature=491.633 | | Etotal =-7301.018 grad(E)=38.245 E(BOND)=2598.414 E(ANGL)=1910.048 | | E(DIHE)=634.939 E(IMPR)=171.609 E(VDW )=679.972 E(ELEC)=-14994.458 | | E(HARM)=1665.015 E(CDIH)=12.053 E(NCS )=0.000 E(NOE )=21.389 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=805.986 E(kin)=287.691 temperature=19.677 | | Etotal =620.350 grad(E)=1.339 E(BOND)=133.225 E(ANGL)=109.490 | | E(DIHE)=3.090 E(IMPR)=11.407 E(VDW )=63.256 E(ELEC)=116.781 | | E(HARM)=353.659 E(CDIH)=4.179 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/ps] : -0.03861 -0.03470 -0.07531 ang. mom. [amu A/ps] :-148736.88956-455484.95651 81790.05759 kin. ener. [Kcal/mol] : 2.45208 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: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4905 SELRPN: 0 atoms have been selected out of 4905 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/ps] : -0.06108 -0.02781 0.02090 ang. mom. [amu A/ps] : 290408.92763 325981.22630 -57579.68575 kin. ener. [Kcal/mol] : 1.44830 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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 12625 exclusions, 4287 interactions(1-4) and 8338 GB exclusions NBONDS: found 477499 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)=-454.246 E(kin)=7326.398 temperature=501.096 | | Etotal =-7780.645 grad(E)=37.329 E(BOND)=2606.536 E(ANGL)=1853.049 | | E(DIHE)=1901.455 E(IMPR)=158.450 E(VDW )=714.312 E(ELEC)=-15045.793 | | E(HARM)=0.000 E(CDIH)=16.910 E(NCS )=0.000 E(NOE )=14.437 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-211.526 E(kin)=7293.316 temperature=498.833 | | Etotal =-7504.842 grad(E)=37.541 E(BOND)=2482.602 E(ANGL)=2129.763 | | E(DIHE)=1619.050 E(IMPR)=200.234 E(VDW )=416.025 E(ELEC)=-14393.170 | | E(HARM)=0.000 E(CDIH)=15.406 E(NCS )=0.000 E(NOE )=25.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-270.731 E(kin)=7279.408 temperature=497.882 | | Etotal =-7550.139 grad(E)=37.183 E(BOND)=2510.093 E(ANGL)=1970.370 | | E(DIHE)=1751.534 E(IMPR)=189.510 E(VDW )=675.027 E(ELEC)=-14688.029 | | E(HARM)=0.000 E(CDIH)=14.300 E(NCS )=0.000 E(NOE )=27.055 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.232 E(kin)=96.954 temperature=6.631 | | Etotal =143.187 grad(E)=0.470 E(BOND)=60.231 E(ANGL)=75.304 | | E(DIHE)=82.217 E(IMPR)=12.464 E(VDW )=109.151 E(ELEC)=174.964 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=6.114 | | 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 478531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-544.249 E(kin)=7261.036 temperature=496.625 | | Etotal =-7805.285 grad(E)=37.353 E(BOND)=2499.878 E(ANGL)=2169.659 | | E(DIHE)=1558.096 E(IMPR)=219.144 E(VDW )=262.235 E(ELEC)=-14560.246 | | E(HARM)=0.000 E(CDIH)=18.442 E(NCS )=0.000 E(NOE )=27.508 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-367.658 E(kin)=7352.665 temperature=502.892 | | Etotal =-7720.323 grad(E)=37.011 E(BOND)=2470.574 E(ANGL)=2064.571 | | E(DIHE)=1570.658 E(IMPR)=216.408 E(VDW )=333.739 E(ELEC)=-14424.181 | | E(HARM)=0.000 E(CDIH)=18.635 E(NCS )=0.000 E(NOE )=29.273 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.814 E(kin)=59.845 temperature=4.093 | | Etotal =128.119 grad(E)=0.449 E(BOND)=56.538 E(ANGL)=48.827 | | E(DIHE)=21.470 E(IMPR)=3.142 E(VDW )=34.248 E(ELEC)=80.742 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=5.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-319.195 E(kin)=7316.037 temperature=500.387 | | Etotal =-7635.231 grad(E)=37.097 E(BOND)=2490.334 E(ANGL)=2017.470 | | E(DIHE)=1661.096 E(IMPR)=202.959 E(VDW )=504.383 E(ELEC)=-14556.105 | | E(HARM)=0.000 E(CDIH)=16.468 E(NCS )=0.000 E(NOE )=28.164 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.190 E(kin)=88.501 temperature=6.053 | | Etotal =160.309 grad(E)=0.468 E(BOND)=61.665 E(ANGL)=79.030 | | E(DIHE)=108.579 E(IMPR)=16.232 E(VDW )=188.846 E(ELEC)=189.657 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=5.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-754.575 E(kin)=7307.884 temperature=499.829 | | Etotal =-8062.459 grad(E)=37.028 E(BOND)=2395.582 E(ANGL)=2141.877 | | E(DIHE)=1562.967 E(IMPR)=214.908 E(VDW )=441.300 E(ELEC)=-14858.979 | | E(HARM)=0.000 E(CDIH)=21.755 E(NCS )=0.000 E(NOE )=18.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-634.093 E(kin)=7336.756 temperature=501.804 | | Etotal =-7970.849 grad(E)=36.702 E(BOND)=2440.408 E(ANGL)=2082.277 | | E(DIHE)=1562.586 E(IMPR)=224.153 E(VDW )=395.292 E(ELEC)=-14723.985 | | E(HARM)=0.000 E(CDIH)=18.438 E(NCS )=0.000 E(NOE )=29.982 | | 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)=63.368 E(kin)=53.473 temperature=3.657 | | Etotal =88.417 grad(E)=0.391 E(BOND)=36.081 E(ANGL)=40.326 | | E(DIHE)=7.466 E(IMPR)=10.412 E(VDW )=64.705 E(ELEC)=130.863 | | E(HARM)=0.000 E(CDIH)=4.180 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-424.161 E(kin)=7322.943 temperature=500.859 | | Etotal =-7747.104 grad(E)=36.966 E(BOND)=2473.692 E(ANGL)=2039.073 | | E(DIHE)=1628.259 E(IMPR)=210.024 E(VDW )=468.020 E(ELEC)=-14612.065 | | E(HARM)=0.000 E(CDIH)=17.125 E(NCS )=0.000 E(NOE )=28.770 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.676 E(kin)=79.184 temperature=5.416 | | Etotal =211.588 grad(E)=0.481 E(BOND)=59.354 E(ANGL)=75.095 | | E(DIHE)=100.173 E(IMPR)=17.652 E(VDW )=166.780 E(ELEC)=189.608 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=5.386 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1011.365 E(kin)=7324.455 temperature=500.963 | | Etotal =-8335.820 grad(E)=36.670 E(BOND)=2389.214 E(ANGL)=2125.938 | | E(DIHE)=1531.621 E(IMPR)=232.268 E(VDW )=516.307 E(ELEC)=-15173.194 | | E(HARM)=0.000 E(CDIH)=9.762 E(NCS )=0.000 E(NOE )=32.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-901.684 E(kin)=7343.006 temperature=502.232 | | Etotal =-8244.690 grad(E)=36.416 E(BOND)=2403.829 E(ANGL)=2093.936 | | E(DIHE)=1542.788 E(IMPR)=220.772 E(VDW )=493.059 E(ELEC)=-15048.670 | | E(HARM)=0.000 E(CDIH)=16.902 E(NCS )=0.000 E(NOE )=32.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.124 E(kin)=38.614 temperature=2.641 | | Etotal =71.992 grad(E)=0.266 E(BOND)=35.262 E(ANGL)=28.285 | | E(DIHE)=13.461 E(IMPR)=7.537 E(VDW )=43.415 E(ELEC)=98.955 | | E(HARM)=0.000 E(CDIH)=6.882 E(NCS )=0.000 E(NOE )=5.059 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-543.542 E(kin)=7327.959 temperature=501.202 | | Etotal =-7871.500 grad(E)=36.828 E(BOND)=2456.226 E(ANGL)=2052.789 | | E(DIHE)=1606.891 E(IMPR)=212.711 E(VDW )=474.279 E(ELEC)=-14721.217 | | E(HARM)=0.000 E(CDIH)=17.069 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 200 steps ----------------------- | E(kin)+E(total)=264.546 E(kin)=71.769 temperature=4.909 | | Etotal =285.125 grad(E)=0.498 E(BOND)=62.195 E(ANGL)=70.667 | | E(DIHE)=94.557 E(IMPR)=16.418 E(VDW )=146.460 E(ELEC)=255.252 | | E(HARM)=0.000 E(CDIH)=5.137 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 491455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1166.003 E(kin)=7306.689 temperature=499.748 | | Etotal =-8472.692 grad(E)=36.297 E(BOND)=2327.671 E(ANGL)=2102.275 | | E(DIHE)=1510.865 E(IMPR)=230.078 E(VDW )=545.440 E(ELEC)=-15229.032 | | E(HARM)=0.000 E(CDIH)=21.736 E(NCS )=0.000 E(NOE )=18.275 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1132.480 E(kin)=7327.826 temperature=501.193 | | Etotal =-8460.305 grad(E)=36.126 E(BOND)=2374.227 E(ANGL)=2065.818 | | E(DIHE)=1520.373 E(IMPR)=231.926 E(VDW )=493.830 E(ELEC)=-15190.134 | | E(HARM)=0.000 E(CDIH)=16.547 E(NCS )=0.000 E(NOE )=27.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.990 E(kin)=44.587 temperature=3.050 | | Etotal =50.440 grad(E)=0.363 E(BOND)=36.601 E(ANGL)=35.045 | | E(DIHE)=9.764 E(IMPR)=10.095 E(VDW )=30.570 E(ELEC)=32.820 | | E(HARM)=0.000 E(CDIH)=4.119 E(NCS )=0.000 E(NOE )=5.596 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-661.329 E(kin)=7327.932 temperature=501.201 | | Etotal =-7989.261 grad(E)=36.688 E(BOND)=2439.826 E(ANGL)=2055.394 | | E(DIHE)=1589.587 E(IMPR)=216.554 E(VDW )=478.190 E(ELEC)=-14815.000 | | E(HARM)=0.000 E(CDIH)=16.965 E(NCS )=0.000 E(NOE )=29.222 | | 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 250 steps ----------------------- | E(kin)+E(total)=334.394 E(kin)=67.218 temperature=4.597 | | Etotal =347.874 grad(E)=0.551 E(BOND)=66.621 E(ANGL)=65.329 | | E(DIHE)=91.485 E(IMPR)=17.179 E(VDW )=131.941 E(ELEC)=295.837 | | E(HARM)=0.000 E(CDIH)=4.955 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 499013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1314.054 E(kin)=7306.138 temperature=499.710 | | Etotal =-8620.191 grad(E)=35.648 E(BOND)=2338.853 E(ANGL)=2002.015 | | E(DIHE)=1570.114 E(IMPR)=222.472 E(VDW )=575.708 E(ELEC)=-15366.828 | | E(HARM)=0.000 E(CDIH)=15.747 E(NCS )=0.000 E(NOE )=21.728 | | 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)=-1224.356 E(kin)=7327.842 temperature=501.194 | | Etotal =-8552.198 grad(E)=35.955 E(BOND)=2355.190 E(ANGL)=2062.731 | | E(DIHE)=1541.342 E(IMPR)=222.272 E(VDW )=546.420 E(ELEC)=-15330.715 | | E(HARM)=0.000 E(CDIH)=17.146 E(NCS )=0.000 E(NOE )=33.417 | | 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 50 steps ----------------------- | E(kin)+E(total)=55.635 E(kin)=47.999 temperature=3.283 | | Etotal =75.771 grad(E)=0.358 E(BOND)=33.528 E(ANGL)=35.179 | | E(DIHE)=19.586 E(IMPR)=4.179 E(VDW )=29.351 E(ELEC)=57.344 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=7.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-755.167 E(kin)=7327.917 temperature=501.200 | | Etotal =-8083.084 grad(E)=36.565 E(BOND)=2425.720 E(ANGL)=2056.617 | | E(DIHE)=1581.547 E(IMPR)=217.507 E(VDW )=489.561 E(ELEC)=-14900.952 | | E(HARM)=0.000 E(CDIH)=16.995 E(NCS )=0.000 E(NOE )=29.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=371.115 E(kin)=64.414 temperature=4.406 | | Etotal =381.861 grad(E)=0.591 E(BOND)=69.863 E(ANGL)=61.403 | | E(DIHE)=85.801 E(IMPR)=15.918 E(VDW )=123.682 E(ELEC)=332.295 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=6.290 | | 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 506529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1378.140 E(kin)=7323.070 temperature=500.868 | | Etotal =-8701.210 grad(E)=35.514 E(BOND)=2326.382 E(ANGL)=2065.961 | | E(DIHE)=1528.301 E(IMPR)=216.045 E(VDW )=544.535 E(ELEC)=-15429.018 | | E(HARM)=0.000 E(CDIH)=15.950 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)=-1359.952 E(kin)=7318.377 temperature=500.547 | | Etotal =-8678.330 grad(E)=35.766 E(BOND)=2335.046 E(ANGL)=2064.313 | | E(DIHE)=1546.256 E(IMPR)=227.752 E(VDW )=532.665 E(ELEC)=-15422.966 | | E(HARM)=0.000 E(CDIH)=15.007 E(NCS )=0.000 E(NOE )=23.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.372 E(kin)=41.269 temperature=2.823 | | Etotal =49.927 grad(E)=0.242 E(BOND)=33.258 E(ANGL)=30.044 | | E(DIHE)=18.332 E(IMPR)=7.571 E(VDW )=31.197 E(ELEC)=41.138 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=5.076 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-841.565 E(kin)=7326.554 temperature=501.106 | | Etotal =-8168.119 grad(E)=36.451 E(BOND)=2412.767 E(ANGL)=2057.717 | | E(DIHE)=1576.505 E(IMPR)=218.970 E(VDW )=495.719 E(ELEC)=-14975.526 | | E(HARM)=0.000 E(CDIH)=16.711 E(NCS )=0.000 E(NOE )=29.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=403.767 E(kin)=61.733 temperature=4.222 | | Etotal =410.766 grad(E)=0.621 E(BOND)=73.132 E(ANGL)=58.033 | | E(DIHE)=80.689 E(IMPR)=15.435 E(VDW )=116.096 E(ELEC)=358.127 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=6.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 512794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1527.560 E(kin)=7297.150 temperature=499.095 | | Etotal =-8824.710 grad(E)=35.473 E(BOND)=2329.914 E(ANGL)=2067.725 | | E(DIHE)=1536.706 E(IMPR)=213.663 E(VDW )=605.249 E(ELEC)=-15613.959 | | E(HARM)=0.000 E(CDIH)=8.539 E(NCS )=0.000 E(NOE )=27.453 | | 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)=-1435.982 E(kin)=7328.286 temperature=501.225 | | Etotal =-8764.268 grad(E)=35.619 E(BOND)=2334.523 E(ANGL)=2061.922 | | E(DIHE)=1521.882 E(IMPR)=216.851 E(VDW )=564.803 E(ELEC)=-15507.167 | | E(HARM)=0.000 E(CDIH)=12.232 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.670 E(kin)=45.233 temperature=3.094 | | Etotal =67.969 grad(E)=0.290 E(BOND)=28.833 E(ANGL)=32.605 | | E(DIHE)=12.134 E(IMPR)=8.389 E(VDW )=26.283 E(ELEC)=57.636 | | E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=5.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-915.867 E(kin)=7326.771 temperature=501.121 | | Etotal =-8242.638 grad(E)=36.347 E(BOND)=2402.986 E(ANGL)=2058.242 | | E(DIHE)=1569.677 E(IMPR)=218.705 E(VDW )=504.354 E(ELEC)=-15041.981 | | E(HARM)=0.000 E(CDIH)=16.151 E(NCS )=0.000 E(NOE )=29.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=426.149 E(kin)=59.922 temperature=4.098 | | Etotal =432.534 grad(E)=0.651 E(BOND)=73.847 E(ANGL)=55.513 | | E(DIHE)=77.728 E(IMPR)=14.756 E(VDW )=111.364 E(ELEC)=378.883 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=6.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1565.250 E(kin)=7372.862 temperature=504.274 | | Etotal =-8938.112 grad(E)=34.932 E(BOND)=2261.369 E(ANGL)=2056.610 | | E(DIHE)=1532.812 E(IMPR)=223.965 E(VDW )=477.475 E(ELEC)=-15525.434 | | E(HARM)=0.000 E(CDIH)=12.214 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)=-1534.089 E(kin)=7315.852 temperature=500.374 | | Etotal =-8849.941 grad(E)=35.482 E(BOND)=2319.062 E(ANGL)=2029.617 | | E(DIHE)=1538.656 E(IMPR)=219.311 E(VDW )=538.648 E(ELEC)=-15541.586 | | E(HARM)=0.000 E(CDIH)=14.957 E(NCS )=0.000 E(NOE )=31.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.340 E(kin)=33.568 temperature=2.296 | | Etotal =38.535 grad(E)=0.224 E(BOND)=29.229 E(ANGL)=33.694 | | E(DIHE)=3.795 E(IMPR)=6.453 E(VDW )=32.359 E(ELEC)=67.513 | | E(HARM)=0.000 E(CDIH)=4.245 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 450 steps ----------------------------- | E(kin)+E(total)=-984.558 E(kin)=7325.558 temperature=501.038 | | Etotal =-8310.116 grad(E)=36.251 E(BOND)=2393.661 E(ANGL)=2055.062 | | E(DIHE)=1566.230 E(IMPR)=218.773 E(VDW )=508.165 E(ELEC)=-15097.493 | | E(HARM)=0.000 E(CDIH)=16.018 E(NCS )=0.000 E(NOE )=29.467 | | 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 450 steps ----------------------- | E(kin)+E(total)=446.335 E(kin)=57.694 temperature=3.946 | | Etotal =450.433 grad(E)=0.676 E(BOND)=75.086 E(ANGL)=54.280 | | E(DIHE)=73.939 E(IMPR)=14.079 E(VDW )=106.096 E(ELEC)=390.846 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=6.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1628.413 E(kin)=7358.458 temperature=503.288 | | Etotal =-8986.872 grad(E)=34.922 E(BOND)=2295.160 E(ANGL)=2029.802 | | E(DIHE)=1529.354 E(IMPR)=216.880 E(VDW )=504.180 E(ELEC)=-15612.346 | | E(HARM)=0.000 E(CDIH)=19.663 E(NCS )=0.000 E(NOE )=30.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1611.303 E(kin)=7318.038 temperature=500.524 | | Etotal =-8929.341 grad(E)=35.427 E(BOND)=2302.125 E(ANGL)=2054.412 | | E(DIHE)=1526.689 E(IMPR)=222.927 E(VDW )=480.804 E(ELEC)=-15562.013 | | E(HARM)=0.000 E(CDIH)=20.374 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.012 E(kin)=37.992 temperature=2.598 | | Etotal =38.516 grad(E)=0.256 E(BOND)=27.431 E(ANGL)=28.246 | | E(DIHE)=5.528 E(IMPR)=5.784 E(VDW )=22.449 E(ELEC)=34.308 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=3.691 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1047.233 E(kin)=7324.806 temperature=500.987 | | Etotal =-8372.038 grad(E)=36.169 E(BOND)=2384.508 E(ANGL)=2054.997 | | E(DIHE)=1562.276 E(IMPR)=219.188 E(VDW )=505.429 E(ELEC)=-15143.945 | | E(HARM)=0.000 E(CDIH)=16.454 E(NCS )=0.000 E(NOE )=29.055 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=463.347 E(kin)=56.082 temperature=3.836 | | Etotal =466.110 grad(E)=0.692 E(BOND)=76.834 E(ANGL)=52.264 | | E(DIHE)=71.162 E(IMPR)=13.538 E(VDW )=101.235 E(ELEC)=396.261 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=6.077 | | 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 536573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1737.946 E(kin)=7299.096 temperature=499.228 | | Etotal =-9037.042 grad(E)=35.428 E(BOND)=2282.942 E(ANGL)=2044.151 | | E(DIHE)=1519.353 E(IMPR)=230.432 E(VDW )=573.395 E(ELEC)=-15739.522 | | E(HARM)=0.000 E(CDIH)=16.701 E(NCS )=0.000 E(NOE )=35.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1676.532 E(kin)=7324.130 temperature=500.940 | | Etotal =-9000.662 grad(E)=35.341 E(BOND)=2296.858 E(ANGL)=2053.224 | | E(DIHE)=1529.486 E(IMPR)=221.028 E(VDW )=537.009 E(ELEC)=-15679.567 | | E(HARM)=0.000 E(CDIH)=19.216 E(NCS )=0.000 E(NOE )=22.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.545 E(kin)=34.206 temperature=2.340 | | Etotal =52.765 grad(E)=0.254 E(BOND)=34.312 E(ANGL)=19.486 | | E(DIHE)=7.476 E(IMPR)=7.515 E(VDW )=27.812 E(ELEC)=63.286 | | E(HARM)=0.000 E(CDIH)=5.835 E(NCS )=0.000 E(NOE )=7.255 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1104.442 E(kin)=7324.744 temperature=500.983 | | Etotal =-8429.186 grad(E)=36.093 E(BOND)=2376.540 E(ANGL)=2054.836 | | E(DIHE)=1559.295 E(IMPR)=219.355 E(VDW )=508.300 E(ELEC)=-15192.638 | | E(HARM)=0.000 E(CDIH)=16.705 E(NCS )=0.000 E(NOE )=28.421 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=477.539 E(kin)=54.458 temperature=3.725 | | Etotal =480.020 grad(E)=0.705 E(BOND)=78.159 E(ANGL)=50.180 | | E(DIHE)=68.539 E(IMPR)=13.116 E(VDW )=97.312 E(ELEC)=408.438 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=6.509 | | 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 542346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1792.715 E(kin)=7297.952 temperature=499.150 | | Etotal =-9090.667 grad(E)=35.373 E(BOND)=2270.749 E(ANGL)=2031.112 | | E(DIHE)=1514.989 E(IMPR)=240.393 E(VDW )=386.805 E(ELEC)=-15582.240 | | E(HARM)=0.000 E(CDIH)=19.497 E(NCS )=0.000 E(NOE )=28.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1755.823 E(kin)=7317.541 temperature=500.490 | | Etotal =-9073.365 grad(E)=35.228 E(BOND)=2277.735 E(ANGL)=2036.556 | | E(DIHE)=1528.840 E(IMPR)=234.188 E(VDW )=461.865 E(ELEC)=-15652.556 | | E(HARM)=0.000 E(CDIH)=19.312 E(NCS )=0.000 E(NOE )=20.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.077 E(kin)=39.826 temperature=2.724 | | Etotal =50.749 grad(E)=0.295 E(BOND)=27.524 E(ANGL)=26.776 | | E(DIHE)=7.603 E(IMPR)=4.709 E(VDW )=43.483 E(ELEC)=36.891 | | E(HARM)=0.000 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=5.711 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1158.724 E(kin)=7324.144 temperature=500.941 | | Etotal =-8482.868 grad(E)=36.021 E(BOND)=2368.306 E(ANGL)=2053.312 | | E(DIHE)=1556.757 E(IMPR)=220.591 E(VDW )=504.430 E(ELEC)=-15230.964 | | E(HARM)=0.000 E(CDIH)=16.922 E(NCS )=0.000 E(NOE )=27.777 | | 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 600 steps ----------------------- | E(kin)+E(total)=491.454 E(kin)=53.429 temperature=3.654 | | Etotal =493.084 grad(E)=0.721 E(BOND)=80.054 E(ANGL)=48.923 | | E(DIHE)=66.195 E(IMPR)=13.280 E(VDW )=94.883 E(ELEC)=411.329 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=6.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1808.803 E(kin)=7308.036 temperature=499.840 | | Etotal =-9116.840 grad(E)=35.397 E(BOND)=2297.480 E(ANGL)=2000.663 | | E(DIHE)=1528.665 E(IMPR)=233.075 E(VDW )=485.117 E(ELEC)=-15705.946 | | E(HARM)=0.000 E(CDIH)=22.704 E(NCS )=0.000 E(NOE )=21.403 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1774.505 E(kin)=7312.902 temperature=500.173 | | Etotal =-9087.407 grad(E)=35.230 E(BOND)=2277.122 E(ANGL)=2044.887 | | E(DIHE)=1525.395 E(IMPR)=236.811 E(VDW )=443.517 E(ELEC)=-15655.858 | | E(HARM)=0.000 E(CDIH)=16.338 E(NCS )=0.000 E(NOE )=24.382 | | 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)=15.889 E(kin)=34.677 temperature=2.372 | | Etotal =39.253 grad(E)=0.252 E(BOND)=29.900 E(ANGL)=37.914 | | E(DIHE)=16.464 E(IMPR)=7.334 E(VDW )=27.218 E(ELEC)=25.933 | | E(HARM)=0.000 E(CDIH)=3.791 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 650 steps ----------------------------- | E(kin)+E(total)=-1206.091 E(kin)=7323.279 temperature=500.882 | | Etotal =-8529.371 grad(E)=35.960 E(BOND)=2361.292 E(ANGL)=2052.664 | | E(DIHE)=1554.345 E(IMPR)=221.839 E(VDW )=499.744 E(ELEC)=-15263.648 | | E(HARM)=0.000 E(CDIH)=16.877 E(NCS )=0.000 E(NOE )=27.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=499.892 E(kin)=52.312 temperature=3.578 | | Etotal =500.498 grad(E)=0.728 E(BOND)=81.085 E(ANGL)=48.218 | | E(DIHE)=64.307 E(IMPR)=13.624 E(VDW )=92.901 E(ELEC)=411.154 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=6.696 | | 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 553779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1844.078 E(kin)=7283.231 temperature=498.143 | | Etotal =-9127.309 grad(E)=35.007 E(BOND)=2298.490 E(ANGL)=1992.714 | | E(DIHE)=1517.413 E(IMPR)=213.824 E(VDW )=401.143 E(ELEC)=-15588.314 | | E(HARM)=0.000 E(CDIH)=17.988 E(NCS )=0.000 E(NOE )=19.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1830.774 E(kin)=7312.769 temperature=500.163 | | Etotal =-9143.543 grad(E)=35.097 E(BOND)=2268.460 E(ANGL)=2049.466 | | E(DIHE)=1509.873 E(IMPR)=219.843 E(VDW )=432.137 E(ELEC)=-15662.383 | | E(HARM)=0.000 E(CDIH)=15.866 E(NCS )=0.000 E(NOE )=23.194 | | 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)=18.220 E(kin)=43.175 temperature=2.953 | | Etotal =45.692 grad(E)=0.320 E(BOND)=38.289 E(ANGL)=36.251 | | E(DIHE)=5.260 E(IMPR)=5.995 E(VDW )=44.756 E(ELEC)=53.878 | | E(HARM)=0.000 E(CDIH)=6.352 E(NCS )=0.000 E(NOE )=4.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1250.712 E(kin)=7322.528 temperature=500.831 | | Etotal =-8573.240 grad(E)=35.899 E(BOND)=2354.661 E(ANGL)=2052.436 | | E(DIHE)=1551.168 E(IMPR)=221.696 E(VDW )=494.915 E(ELEC)=-15292.129 | | E(HARM)=0.000 E(CDIH)=16.805 E(NCS )=0.000 E(NOE )=27.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=507.887 E(kin)=51.784 temperature=3.542 | | Etotal =507.714 grad(E)=0.741 E(BOND)=82.349 E(ANGL)=47.470 | | E(DIHE)=63.033 E(IMPR)=13.235 E(VDW )=91.981 E(ELEC)=409.543 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=6.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1873.375 E(kin)=7295.459 temperature=498.980 | | Etotal =-9168.834 grad(E)=34.652 E(BOND)=2325.512 E(ANGL)=1996.830 | | E(DIHE)=1505.073 E(IMPR)=225.339 E(VDW )=466.290 E(ELEC)=-15722.834 | | E(HARM)=0.000 E(CDIH)=17.844 E(NCS )=0.000 E(NOE )=17.112 | | 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)=-1787.454 E(kin)=7313.098 temperature=500.186 | | Etotal =-9100.551 grad(E)=35.126 E(BOND)=2273.119 E(ANGL)=2044.429 | | E(DIHE)=1521.563 E(IMPR)=223.425 E(VDW )=396.729 E(ELEC)=-15597.475 | | E(HARM)=0.000 E(CDIH)=16.132 E(NCS )=0.000 E(NOE )=21.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.322 E(kin)=57.431 temperature=3.928 | | Etotal =71.960 grad(E)=0.261 E(BOND)=41.788 E(ANGL)=35.569 | | E(DIHE)=7.508 E(IMPR)=7.915 E(VDW )=23.103 E(ELEC)=53.278 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=6.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1286.494 E(kin)=7321.900 temperature=500.788 | | Etotal =-8608.394 grad(E)=35.847 E(BOND)=2349.225 E(ANGL)=2051.902 | | E(DIHE)=1549.195 E(IMPR)=221.812 E(VDW )=488.370 E(ELEC)=-15312.486 | | E(HARM)=0.000 E(CDIH)=16.760 E(NCS )=0.000 E(NOE )=26.829 | | 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 750 steps ----------------------- | E(kin)+E(total)=508.751 E(kin)=52.232 temperature=3.572 | | Etotal =508.168 grad(E)=0.744 E(BOND)=82.822 E(ANGL)=46.814 | | E(DIHE)=61.373 E(IMPR)=12.956 E(VDW )=92.368 E(ELEC)=403.155 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=6.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1828.146 E(kin)=7285.861 temperature=498.323 | | Etotal =-9114.008 grad(E)=35.158 E(BOND)=2345.370 E(ANGL)=2041.907 | | E(DIHE)=1505.253 E(IMPR)=229.592 E(VDW )=432.356 E(ELEC)=-15718.197 | | E(HARM)=0.000 E(CDIH)=11.573 E(NCS )=0.000 E(NOE )=38.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1846.485 E(kin)=7305.326 temperature=499.654 | | Etotal =-9151.812 grad(E)=35.131 E(BOND)=2278.218 E(ANGL)=2061.590 | | E(DIHE)=1505.937 E(IMPR)=238.106 E(VDW )=408.026 E(ELEC)=-15688.249 | | E(HARM)=0.000 E(CDIH)=19.371 E(NCS )=0.000 E(NOE )=25.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.110 E(kin)=53.452 temperature=3.656 | | Etotal =57.410 grad(E)=0.427 E(BOND)=49.340 E(ANGL)=36.888 | | E(DIHE)=6.916 E(IMPR)=3.571 E(VDW )=26.226 E(ELEC)=30.387 | | E(HARM)=0.000 E(CDIH)=5.117 E(NCS )=0.000 E(NOE )=4.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1321.494 E(kin)=7320.864 temperature=500.717 | | Etotal =-8642.358 grad(E)=35.802 E(BOND)=2344.787 E(ANGL)=2052.507 | | E(DIHE)=1546.491 E(IMPR)=222.830 E(VDW )=483.348 E(ELEC)=-15335.971 | | E(HARM)=0.000 E(CDIH)=16.923 E(NCS )=0.000 E(NOE )=26.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=510.928 E(kin)=52.463 temperature=3.588 | | Etotal =509.514 grad(E)=0.749 E(BOND)=82.936 E(ANGL)=46.315 | | E(DIHE)=60.364 E(IMPR)=13.180 E(VDW )=91.760 E(ELEC)=400.883 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=6.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1968.814 E(kin)=7264.855 temperature=496.886 | | Etotal =-9233.670 grad(E)=35.030 E(BOND)=2300.953 E(ANGL)=2033.906 | | E(DIHE)=1501.996 E(IMPR)=208.753 E(VDW )=391.909 E(ELEC)=-15712.175 | | E(HARM)=0.000 E(CDIH)=15.697 E(NCS )=0.000 E(NOE )=25.291 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1953.544 E(kin)=7328.067 temperature=501.210 | | Etotal =-9281.611 grad(E)=35.020 E(BOND)=2261.383 E(ANGL)=2036.125 | | E(DIHE)=1493.963 E(IMPR)=220.694 E(VDW )=382.470 E(ELEC)=-15718.106 | | E(HARM)=0.000 E(CDIH)=16.935 E(NCS )=0.000 E(NOE )=24.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.154 E(kin)=44.936 temperature=3.073 | | Etotal =54.149 grad(E)=0.185 E(BOND)=33.018 E(ANGL)=38.818 | | E(DIHE)=5.604 E(IMPR)=9.519 E(VDW )=44.927 E(ELEC)=61.930 | | E(HARM)=0.000 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=7.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1358.673 E(kin)=7321.288 temperature=500.746 | | Etotal =-8679.961 grad(E)=35.756 E(BOND)=2339.881 E(ANGL)=2051.544 | | E(DIHE)=1543.401 E(IMPR)=222.704 E(VDW )=477.414 E(ELEC)=-15358.450 | | E(HARM)=0.000 E(CDIH)=16.924 E(NCS )=0.000 E(NOE )=26.620 | | 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 850 steps ----------------------- | E(kin)+E(total)=517.722 E(kin)=52.078 temperature=3.562 | | Etotal =516.846 grad(E)=0.751 E(BOND)=83.204 E(ANGL)=46.070 | | E(DIHE)=59.867 E(IMPR)=13.003 E(VDW )=92.772 E(ELEC)=399.454 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=6.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1910.149 E(kin)=7364.409 temperature=503.695 | | Etotal =-9274.558 grad(E)=34.838 E(BOND)=2236.175 E(ANGL)=2068.120 | | E(DIHE)=1505.656 E(IMPR)=220.891 E(VDW )=400.687 E(ELEC)=-15756.075 | | E(HARM)=0.000 E(CDIH)=13.518 E(NCS )=0.000 E(NOE )=36.472 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1903.688 E(kin)=7305.408 temperature=499.660 | | Etotal =-9209.095 grad(E)=35.097 E(BOND)=2270.527 E(ANGL)=2043.558 | | E(DIHE)=1497.691 E(IMPR)=220.468 E(VDW )=412.612 E(ELEC)=-15698.782 | | E(HARM)=0.000 E(CDIH)=17.365 E(NCS )=0.000 E(NOE )=27.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.371 E(kin)=46.908 temperature=3.208 | | Etotal =49.498 grad(E)=0.335 E(BOND)=36.596 E(ANGL)=28.867 | | E(DIHE)=6.404 E(IMPR)=6.606 E(VDW )=20.345 E(ELEC)=39.594 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=4.748 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1388.952 E(kin)=7320.405 temperature=500.686 | | Etotal =-8709.357 grad(E)=35.720 E(BOND)=2336.028 E(ANGL)=2051.100 | | E(DIHE)=1540.862 E(IMPR)=222.580 E(VDW )=473.814 E(ELEC)=-15377.357 | | E(HARM)=0.000 E(CDIH)=16.949 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 900 steps ----------------------- | E(kin)+E(total)=518.436 E(kin)=51.932 temperature=3.552 | | Etotal =516.832 grad(E)=0.749 E(BOND)=82.856 E(ANGL)=45.323 | | E(DIHE)=59.134 E(IMPR)=12.743 E(VDW )=91.498 E(ELEC)=396.060 | | E(HARM)=0.000 E(CDIH)=4.880 E(NCS )=0.000 E(NOE )=6.658 | | 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 572438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1998.081 E(kin)=7307.525 temperature=499.805 | | Etotal =-9305.606 grad(E)=35.181 E(BOND)=2242.476 E(ANGL)=2021.264 | | E(DIHE)=1512.499 E(IMPR)=217.623 E(VDW )=423.284 E(ELEC)=-15759.243 | | E(HARM)=0.000 E(CDIH)=24.458 E(NCS )=0.000 E(NOE )=12.035 | | 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)=-1948.634 E(kin)=7321.054 temperature=500.730 | | Etotal =-9269.688 grad(E)=35.052 E(BOND)=2266.942 E(ANGL)=2015.115 | | E(DIHE)=1511.120 E(IMPR)=222.133 E(VDW )=394.732 E(ELEC)=-15715.935 | | E(HARM)=0.000 E(CDIH)=18.568 E(NCS )=0.000 E(NOE )=17.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.585 E(kin)=31.932 temperature=2.184 | | Etotal =43.480 grad(E)=0.273 E(BOND)=34.456 E(ANGL)=31.360 | | E(DIHE)=12.367 E(IMPR)=3.626 E(VDW )=17.904 E(ELEC)=32.366 | | E(HARM)=0.000 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=6.084 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1418.409 E(kin)=7320.440 temperature=500.688 | | Etotal =-8738.848 grad(E)=35.685 E(BOND)=2332.392 E(ANGL)=2049.206 | | E(DIHE)=1539.296 E(IMPR)=222.557 E(VDW )=469.652 E(ELEC)=-15395.177 | | E(HARM)=0.000 E(CDIH)=17.034 E(NCS )=0.000 E(NOE )=26.192 | | 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 950 steps ----------------------- | E(kin)+E(total)=519.887 E(kin)=51.075 temperature=3.493 | | Etotal =518.470 grad(E)=0.747 E(BOND)=82.488 E(ANGL)=45.413 | | E(DIHE)=58.009 E(IMPR)=12.431 E(VDW )=90.884 E(ELEC)=392.910 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=6.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2008.359 E(kin)=7313.808 temperature=500.235 | | Etotal =-9322.166 grad(E)=35.002 E(BOND)=2251.802 E(ANGL)=1995.941 | | E(DIHE)=1505.085 E(IMPR)=227.281 E(VDW )=325.628 E(ELEC)=-15671.626 | | E(HARM)=0.000 E(CDIH)=23.097 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1975.679 E(kin)=7311.967 temperature=500.109 | | Etotal =-9287.646 grad(E)=34.992 E(BOND)=2255.292 E(ANGL)=2014.413 | | E(DIHE)=1515.480 E(IMPR)=227.475 E(VDW )=336.448 E(ELEC)=-15677.372 | | E(HARM)=0.000 E(CDIH)=17.914 E(NCS )=0.000 E(NOE )=22.704 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.506 E(kin)=33.512 temperature=2.292 | | Etotal =39.745 grad(E)=0.219 E(BOND)=35.113 E(ANGL)=46.342 | | E(DIHE)=13.591 E(IMPR)=4.478 E(VDW )=32.066 E(ELEC)=43.126 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=5.008 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1446.272 E(kin)=7320.016 temperature=500.659 | | Etotal =-8766.288 grad(E)=35.650 E(BOND)=2328.537 E(ANGL)=2047.467 | | E(DIHE)=1538.106 E(IMPR)=222.803 E(VDW )=462.992 E(ELEC)=-15409.287 | | E(HARM)=0.000 E(CDIH)=17.078 E(NCS )=0.000 E(NOE )=26.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=521.098 E(kin)=50.376 temperature=3.446 | | Etotal =519.380 grad(E)=0.745 E(BOND)=82.511 E(ANGL)=46.088 | | E(DIHE)=56.859 E(IMPR)=12.205 E(VDW )=93.494 E(ELEC)=387.989 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=6.888 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2026.497 E(kin)=7306.601 temperature=499.742 | | Etotal =-9333.098 grad(E)=34.887 E(BOND)=2240.509 E(ANGL)=2003.984 | | E(DIHE)=1487.794 E(IMPR)=211.083 E(VDW )=437.173 E(ELEC)=-15756.318 | | E(HARM)=0.000 E(CDIH)=16.338 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1999.923 E(kin)=7312.220 temperature=500.126 | | Etotal =-9312.143 grad(E)=34.921 E(BOND)=2251.214 E(ANGL)=2009.644 | | E(DIHE)=1494.463 E(IMPR)=223.503 E(VDW )=424.870 E(ELEC)=-15753.967 | | E(HARM)=0.000 E(CDIH)=14.731 E(NCS )=0.000 E(NOE )=23.398 | | 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)=15.993 E(kin)=40.369 temperature=2.761 | | Etotal =45.079 grad(E)=0.352 E(BOND)=36.690 E(ANGL)=34.980 | | E(DIHE)=12.015 E(IMPR)=5.935 E(VDW )=38.689 E(ELEC)=71.642 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=5.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1472.637 E(kin)=7319.645 temperature=500.634 | | Etotal =-8792.281 grad(E)=35.615 E(BOND)=2324.855 E(ANGL)=2045.665 | | E(DIHE)=1536.027 E(IMPR)=222.836 E(VDW )=461.176 E(ELEC)=-15425.700 | | E(HARM)=0.000 E(CDIH)=16.966 E(NCS )=0.000 E(NOE )=25.893 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=522.040 E(kin)=49.973 temperature=3.418 | | Etotal =520.115 grad(E)=0.748 E(BOND)=82.578 E(ANGL)=46.326 | | E(DIHE)=56.323 E(IMPR)=11.982 E(VDW )=91.990 E(ELEC)=386.004 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=6.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2076.417 E(kin)=7366.120 temperature=503.812 | | Etotal =-9442.537 grad(E)=34.473 E(BOND)=2225.404 E(ANGL)=1920.848 | | E(DIHE)=1479.917 E(IMPR)=224.110 E(VDW )=358.501 E(ELEC)=-15687.205 | | E(HARM)=0.000 E(CDIH)=14.759 E(NCS )=0.000 E(NOE )=21.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2049.586 E(kin)=7317.334 temperature=500.476 | | Etotal =-9366.920 grad(E)=34.860 E(BOND)=2242.627 E(ANGL)=2000.031 | | E(DIHE)=1468.066 E(IMPR)=216.265 E(VDW )=337.864 E(ELEC)=-15672.112 | | E(HARM)=0.000 E(CDIH)=15.237 E(NCS )=0.000 E(NOE )=25.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.473 E(kin)=28.033 temperature=1.917 | | Etotal =37.537 grad(E)=0.212 E(BOND)=29.041 E(ANGL)=40.323 | | E(DIHE)=14.227 E(IMPR)=6.863 E(VDW )=40.012 E(ELEC)=51.167 | | E(HARM)=0.000 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=5.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1498.862 E(kin)=7319.540 temperature=500.627 | | Etotal =-8818.401 grad(E)=35.581 E(BOND)=2321.117 E(ANGL)=2043.591 | | E(DIHE)=1532.938 E(IMPR)=222.537 E(VDW )=455.571 E(ELEC)=-15436.900 | | E(HARM)=0.000 E(CDIH)=16.887 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 1100 steps ----------------------- | E(kin)+E(total)=524.031 E(kin)=49.191 temperature=3.364 | | Etotal =522.125 grad(E)=0.748 E(BOND)=82.710 E(ANGL)=47.041 | | E(DIHE)=56.900 E(IMPR)=11.877 E(VDW )=93.862 E(ELEC)=380.762 | | E(HARM)=0.000 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=6.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1796.143 E(kin)=7314.011 temperature=500.248 | | Etotal =-9110.155 grad(E)=34.993 E(BOND)=2251.263 E(ANGL)=2047.655 | | E(DIHE)=1499.171 E(IMPR)=215.445 E(VDW )=239.489 E(ELEC)=-15405.640 | | E(HARM)=0.000 E(CDIH)=11.632 E(NCS )=0.000 E(NOE )=30.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1967.575 E(kin)=7274.617 temperature=497.554 | | Etotal =-9242.192 grad(E)=34.898 E(BOND)=2246.698 E(ANGL)=1987.422 | | E(DIHE)=1495.378 E(IMPR)=222.608 E(VDW )=293.808 E(ELEC)=-15531.930 | | E(HARM)=0.000 E(CDIH)=14.995 E(NCS )=0.000 E(NOE )=28.828 | | 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)=83.508 E(kin)=34.957 temperature=2.391 | | Etotal =98.965 grad(E)=0.234 E(BOND)=32.964 E(ANGL)=44.279 | | E(DIHE)=11.141 E(IMPR)=7.248 E(VDW )=36.936 E(ELEC)=91.611 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=6.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1519.240 E(kin)=7317.586 temperature=500.493 | | Etotal =-8836.827 grad(E)=35.551 E(BOND)=2317.881 E(ANGL)=2041.149 | | E(DIHE)=1531.305 E(IMPR)=222.540 E(VDW )=448.538 E(ELEC)=-15441.032 | | E(HARM)=0.000 E(CDIH)=16.805 E(NCS )=0.000 E(NOE )=25.986 | | 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 1150 steps ----------------------- | E(kin)+E(total)=521.640 E(kin)=49.513 temperature=3.387 | | Etotal =518.321 grad(E)=0.747 E(BOND)=82.589 E(ANGL)=48.302 | | E(DIHE)=56.222 E(IMPR)=11.714 E(VDW )=97.849 E(ELEC)=373.386 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=6.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1988.432 E(kin)=7374.648 temperature=504.396 | | Etotal =-9363.080 grad(E)=35.072 E(BOND)=2241.283 E(ANGL)=1952.353 | | E(DIHE)=1476.884 E(IMPR)=218.268 E(VDW )=354.766 E(ELEC)=-15646.764 | | E(HARM)=0.000 E(CDIH)=18.757 E(NCS )=0.000 E(NOE )=21.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1922.141 E(kin)=7336.838 temperature=501.810 | | Etotal =-9258.979 grad(E)=34.979 E(BOND)=2257.685 E(ANGL)=2003.951 | | E(DIHE)=1486.040 E(IMPR)=219.956 E(VDW )=308.395 E(ELEC)=-15576.286 | | E(HARM)=0.000 E(CDIH)=14.816 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.412 E(kin)=38.586 temperature=2.639 | | Etotal =68.426 grad(E)=0.220 E(BOND)=34.308 E(ANGL)=31.411 | | E(DIHE)=6.744 E(IMPR)=5.462 E(VDW )=22.787 E(ELEC)=55.572 | | E(HARM)=0.000 E(CDIH)=3.916 E(NCS )=0.000 E(NOE )=4.801 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1536.028 E(kin)=7318.389 temperature=500.548 | | Etotal =-8854.417 grad(E)=35.527 E(BOND)=2315.373 E(ANGL)=2039.599 | | E(DIHE)=1529.419 E(IMPR)=222.433 E(VDW )=442.699 E(ELEC)=-15446.668 | | E(HARM)=0.000 E(CDIH)=16.722 E(NCS )=0.000 E(NOE )=26.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=517.165 E(kin)=49.257 temperature=3.369 | | Etotal =514.562 grad(E)=0.741 E(BOND)=82.040 E(ANGL)=48.293 | | E(DIHE)=55.794 E(IMPR)=11.533 E(VDW )=99.907 E(ELEC)=366.698 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=6.728 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1908.027 E(kin)=7228.110 temperature=494.373 | | Etotal =-9136.136 grad(E)=35.026 E(BOND)=2238.842 E(ANGL)=2028.888 | | E(DIHE)=1499.043 E(IMPR)=232.200 E(VDW )=311.280 E(ELEC)=-15493.213 | | E(HARM)=0.000 E(CDIH)=21.221 E(NCS )=0.000 E(NOE )=25.603 | | 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)=-1974.648 E(kin)=7295.679 temperature=498.995 | | Etotal =-9270.327 grad(E)=34.946 E(BOND)=2248.936 E(ANGL)=1976.887 | | E(DIHE)=1497.588 E(IMPR)=221.267 E(VDW )=357.479 E(ELEC)=-15608.967 | | E(HARM)=0.000 E(CDIH)=13.630 E(NCS )=0.000 E(NOE )=22.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.204 E(kin)=42.484 temperature=2.906 | | Etotal =55.778 grad(E)=0.267 E(BOND)=34.681 E(ANGL)=38.336 | | E(DIHE)=9.954 E(IMPR)=8.807 E(VDW )=42.022 E(ELEC)=62.299 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=3.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1553.573 E(kin)=7317.480 temperature=500.486 | | Etotal =-8871.053 grad(E)=35.504 E(BOND)=2312.716 E(ANGL)=2037.091 | | E(DIHE)=1528.146 E(IMPR)=222.386 E(VDW )=439.290 E(ELEC)=-15453.160 | | E(HARM)=0.000 E(CDIH)=16.599 E(NCS )=0.000 E(NOE )=25.880 | | 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 1250 steps ----------------------- | E(kin)+E(total)=513.983 E(kin)=49.206 temperature=3.365 | | Etotal =510.833 grad(E)=0.737 E(BOND)=81.725 E(ANGL)=49.485 | | E(DIHE)=55.057 E(IMPR)=11.438 E(VDW )=99.658 E(ELEC)=360.909 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=6.652 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1799.138 E(kin)=7293.763 temperature=498.864 | | Etotal =-9092.901 grad(E)=35.239 E(BOND)=2271.113 E(ANGL)=2090.540 | | E(DIHE)=1469.624 E(IMPR)=220.549 E(VDW )=206.565 E(ELEC)=-15393.166 | | E(HARM)=0.000 E(CDIH)=22.414 E(NCS )=0.000 E(NOE )=19.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1814.557 E(kin)=7299.404 temperature=499.249 | | Etotal =-9113.961 grad(E)=35.166 E(BOND)=2282.268 E(ANGL)=2006.139 | | E(DIHE)=1497.238 E(IMPR)=224.920 E(VDW )=265.207 E(ELEC)=-15424.022 | | E(HARM)=0.000 E(CDIH)=15.000 E(NCS )=0.000 E(NOE )=19.290 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.978 E(kin)=42.789 temperature=2.927 | | Etotal =57.397 grad(E)=0.252 E(BOND)=39.246 E(ANGL)=28.771 | | E(DIHE)=10.400 E(IMPR)=5.600 E(VDW )=34.187 E(ELEC)=62.215 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=3.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1563.611 E(kin)=7316.785 temperature=500.438 | | Etotal =-8880.396 grad(E)=35.491 E(BOND)=2311.545 E(ANGL)=2035.900 | | E(DIHE)=1526.957 E(IMPR)=222.483 E(VDW )=432.594 E(ELEC)=-15452.039 | | E(HARM)=0.000 E(CDIH)=16.537 E(NCS )=0.000 E(NOE )=25.627 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=506.585 E(kin)=49.098 temperature=3.358 | | Etotal =503.212 grad(E)=0.727 E(BOND)=80.719 E(ANGL)=49.212 | | E(DIHE)=54.353 E(IMPR)=11.280 E(VDW )=103.515 E(ELEC)=354.155 | | E(HARM)=0.000 E(CDIH)=4.829 E(NCS )=0.000 E(NOE )=6.677 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2016.548 E(kin)=7348.480 temperature=502.606 | | Etotal =-9365.028 grad(E)=35.171 E(BOND)=2296.398 E(ANGL)=1981.609 | | E(DIHE)=1471.796 E(IMPR)=213.760 E(VDW )=360.127 E(ELEC)=-15724.959 | | E(HARM)=0.000 E(CDIH)=15.799 E(NCS )=0.000 E(NOE )=20.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1875.299 E(kin)=7339.406 temperature=501.985 | | Etotal =-9214.705 grad(E)=35.156 E(BOND)=2281.170 E(ANGL)=2007.535 | | E(DIHE)=1478.326 E(IMPR)=222.056 E(VDW )=326.473 E(ELEC)=-15569.852 | | E(HARM)=0.000 E(CDIH)=17.082 E(NCS )=0.000 E(NOE )=22.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.446 E(kin)=35.459 temperature=2.425 | | Etotal =83.121 grad(E)=0.205 E(BOND)=35.155 E(ANGL)=35.458 | | E(DIHE)=13.515 E(IMPR)=5.578 E(VDW )=82.193 E(ELEC)=122.089 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=7.670 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1575.155 E(kin)=7317.623 temperature=500.495 | | Etotal =-8892.777 grad(E)=35.479 E(BOND)=2310.420 E(ANGL)=2034.850 | | E(DIHE)=1525.156 E(IMPR)=222.468 E(VDW )=428.664 E(ELEC)=-15456.402 | | E(HARM)=0.000 E(CDIH)=16.557 E(NCS )=0.000 E(NOE )=25.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=500.728 E(kin)=48.848 temperature=3.341 | | Etotal =498.082 grad(E)=0.718 E(BOND)=79.705 E(ANGL)=49.065 | | E(DIHE)=54.184 E(IMPR)=11.122 E(VDW )=104.740 E(ELEC)=349.038 | | E(HARM)=0.000 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=6.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2028.640 E(kin)=7340.203 temperature=502.040 | | Etotal =-9368.843 grad(E)=35.165 E(BOND)=2199.699 E(ANGL)=2046.474 | | E(DIHE)=1477.010 E(IMPR)=213.533 E(VDW )=174.858 E(ELEC)=-15525.864 | | E(HARM)=0.000 E(CDIH)=15.681 E(NCS )=0.000 E(NOE )=29.765 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1988.296 E(kin)=7311.053 temperature=500.046 | | Etotal =-9299.348 grad(E)=35.072 E(BOND)=2265.265 E(ANGL)=1986.815 | | E(DIHE)=1482.573 E(IMPR)=218.571 E(VDW )=301.372 E(ELEC)=-15596.069 | | E(HARM)=0.000 E(CDIH)=17.312 E(NCS )=0.000 E(NOE )=24.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.253 E(kin)=44.171 temperature=3.021 | | Etotal =55.162 grad(E)=0.236 E(BOND)=51.585 E(ANGL)=39.541 | | E(DIHE)=12.612 E(IMPR)=3.517 E(VDW )=56.264 E(ELEC)=54.614 | | E(HARM)=0.000 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=5.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1589.910 E(kin)=7317.388 temperature=500.479 | | Etotal =-8907.298 grad(E)=35.464 E(BOND)=2308.807 E(ANGL)=2033.134 | | E(DIHE)=1523.635 E(IMPR)=222.328 E(VDW )=424.118 E(ELEC)=-15461.391 | | E(HARM)=0.000 E(CDIH)=16.584 E(NCS )=0.000 E(NOE )=25.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=497.696 E(kin)=48.704 temperature=3.331 | | Etotal =495.002 grad(E)=0.710 E(BOND)=79.318 E(ANGL)=49.565 | | E(DIHE)=53.844 E(IMPR)=10.965 E(VDW )=106.065 E(ELEC)=343.882 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=6.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1889.070 E(kin)=7279.584 temperature=497.894 | | Etotal =-9168.654 grad(E)=35.358 E(BOND)=2249.010 E(ANGL)=1991.464 | | E(DIHE)=1460.848 E(IMPR)=217.179 E(VDW )=251.367 E(ELEC)=-15388.632 | | E(HARM)=0.000 E(CDIH)=20.576 E(NCS )=0.000 E(NOE )=29.536 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1957.257 E(kin)=7292.329 temperature=498.765 | | Etotal =-9249.586 grad(E)=35.096 E(BOND)=2269.802 E(ANGL)=2029.804 | | E(DIHE)=1460.314 E(IMPR)=213.593 E(VDW )=269.544 E(ELEC)=-15529.994 | | E(HARM)=0.000 E(CDIH)=14.885 E(NCS )=0.000 E(NOE )=22.466 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.608 E(kin)=38.371 temperature=2.624 | | Etotal =72.525 grad(E)=0.187 E(BOND)=41.269 E(ANGL)=31.820 | | E(DIHE)=7.526 E(IMPR)=3.496 E(VDW )=35.631 E(ELEC)=48.622 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=3.824 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1602.577 E(kin)=7316.524 temperature=500.420 | | Etotal =-8919.101 grad(E)=35.452 E(BOND)=2307.462 E(ANGL)=2033.019 | | E(DIHE)=1521.452 E(IMPR)=222.027 E(VDW )=418.788 E(ELEC)=-15463.756 | | E(HARM)=0.000 E(CDIH)=16.526 E(NCS )=0.000 E(NOE )=25.382 | | 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 1450 steps ----------------------- | E(kin)+E(total)=493.767 E(kin)=48.600 temperature=3.324 | | Etotal =490.571 grad(E)=0.702 E(BOND)=78.637 E(ANGL)=49.064 | | E(DIHE)=54.172 E(IMPR)=10.911 E(VDW )=108.171 E(ELEC)=338.253 | | E(HARM)=0.000 E(CDIH)=4.761 E(NCS )=0.000 E(NOE )=6.637 | | 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 575831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1819.219 E(kin)=7306.459 temperature=499.732 | | Etotal =-9125.678 grad(E)=35.505 E(BOND)=2298.538 E(ANGL)=1975.152 | | E(DIHE)=1472.229 E(IMPR)=216.857 E(VDW )=291.402 E(ELEC)=-15429.249 | | E(HARM)=0.000 E(CDIH)=15.934 E(NCS )=0.000 E(NOE )=33.459 | | 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)=-1843.073 E(kin)=7301.479 temperature=499.391 | | Etotal =-9144.552 grad(E)=35.319 E(BOND)=2288.189 E(ANGL)=2072.378 | | E(DIHE)=1452.419 E(IMPR)=210.727 E(VDW )=279.072 E(ELEC)=-15487.121 | | E(HARM)=0.000 E(CDIH)=16.335 E(NCS )=0.000 E(NOE )=23.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.855 E(kin)=44.051 temperature=3.013 | | Etotal =46.528 grad(E)=0.233 E(BOND)=32.361 E(ANGL)=45.060 | | E(DIHE)=16.624 E(IMPR)=6.788 E(VDW )=25.468 E(ELEC)=52.194 | | E(HARM)=0.000 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=3.586 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1610.593 E(kin)=7316.023 temperature=500.386 | | Etotal =-8926.616 grad(E)=35.447 E(BOND)=2306.820 E(ANGL)=2034.331 | | E(DIHE)=1519.151 E(IMPR)=221.651 E(VDW )=414.131 E(ELEC)=-15464.535 | | E(HARM)=0.000 E(CDIH)=16.519 E(NCS )=0.000 E(NOE )=25.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=487.412 E(kin)=48.531 temperature=3.319 | | Etotal =484.095 grad(E)=0.692 E(BOND)=77.618 E(ANGL)=49.443 | | E(DIHE)=54.769 E(IMPR)=10.988 E(VDW )=109.369 E(ELEC)=332.731 | | E(HARM)=0.000 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=6.567 | | 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 576654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1905.116 E(kin)=7277.951 temperature=497.782 | | Etotal =-9183.067 grad(E)=35.247 E(BOND)=2279.226 E(ANGL)=2046.713 | | E(DIHE)=1463.605 E(IMPR)=216.040 E(VDW )=174.664 E(ELEC)=-15403.872 | | E(HARM)=0.000 E(CDIH)=23.135 E(NCS )=0.000 E(NOE )=17.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1841.131 E(kin)=7319.324 temperature=500.612 | | Etotal =-9160.455 grad(E)=35.357 E(BOND)=2294.005 E(ANGL)=2036.931 | | E(DIHE)=1453.869 E(IMPR)=224.981 E(VDW )=228.410 E(ELEC)=-15442.593 | | E(HARM)=0.000 E(CDIH)=19.353 E(NCS )=0.000 E(NOE )=24.589 | | 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)=47.917 E(kin)=46.383 temperature=3.172 | | Etotal =65.379 grad(E)=0.241 E(BOND)=34.846 E(ANGL)=36.733 | | E(DIHE)=6.810 E(IMPR)=6.777 E(VDW )=38.318 E(ELEC)=38.505 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=6.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1618.030 E(kin)=7316.129 temperature=500.393 | | Etotal =-8934.159 grad(E)=35.444 E(BOND)=2306.406 E(ANGL)=2034.415 | | E(DIHE)=1517.045 E(IMPR)=221.758 E(VDW )=408.140 E(ELEC)=-15463.827 | | E(HARM)=0.000 E(CDIH)=16.611 E(NCS )=0.000 E(NOE )=25.294 | | 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 1550 steps ----------------------- | E(kin)+E(total)=481.290 E(kin)=48.466 temperature=3.315 | | Etotal =478.156 grad(E)=0.682 E(BOND)=76.645 E(ANGL)=49.087 | | E(DIHE)=55.112 E(IMPR)=10.894 E(VDW )=112.694 E(ELEC)=327.416 | | E(HARM)=0.000 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=6.567 | | 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 577465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1773.288 E(kin)=7315.610 temperature=500.358 | | Etotal =-9088.898 grad(E)=35.713 E(BOND)=2321.811 E(ANGL)=2044.588 | | E(DIHE)=1471.682 E(IMPR)=241.979 E(VDW )=278.560 E(ELEC)=-15483.135 | | E(HARM)=0.000 E(CDIH)=16.949 E(NCS )=0.000 E(NOE )=18.670 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1797.029 E(kin)=7297.377 temperature=499.111 | | Etotal =-9094.406 grad(E)=35.329 E(BOND)=2283.609 E(ANGL)=2058.883 | | E(DIHE)=1464.761 E(IMPR)=216.141 E(VDW )=274.043 E(ELEC)=-15428.045 | | E(HARM)=0.000 E(CDIH)=16.509 E(NCS )=0.000 E(NOE )=19.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.752 E(kin)=59.907 temperature=4.097 | | Etotal =80.590 grad(E)=0.268 E(BOND)=36.430 E(ANGL)=51.639 | | E(DIHE)=4.106 E(IMPR)=9.402 E(VDW )=36.817 E(ELEC)=32.010 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=3.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1623.624 E(kin)=7315.543 temperature=500.353 | | Etotal =-8939.167 grad(E)=35.441 E(BOND)=2305.694 E(ANGL)=2035.180 | | E(DIHE)=1515.411 E(IMPR)=221.582 E(VDW )=403.949 E(ELEC)=-15462.709 | | E(HARM)=0.000 E(CDIH)=16.607 E(NCS )=0.000 E(NOE )=25.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=474.893 E(kin)=48.973 temperature=3.350 | | Etotal =471.666 grad(E)=0.673 E(BOND)=75.816 E(ANGL)=49.352 | | E(DIHE)=55.007 E(IMPR)=10.894 E(VDW )=113.533 E(ELEC)=322.369 | | E(HARM)=0.000 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=6.565 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2015.654 E(kin)=7326.654 temperature=501.113 | | Etotal =-9342.308 grad(E)=35.289 E(BOND)=2285.627 E(ANGL)=2020.460 | | E(DIHE)=1470.950 E(IMPR)=190.547 E(VDW )=314.143 E(ELEC)=-15654.952 | | E(HARM)=0.000 E(CDIH)=12.571 E(NCS )=0.000 E(NOE )=18.347 | | 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)=-1880.327 E(kin)=7339.743 temperature=502.008 | | Etotal =-9220.070 grad(E)=35.204 E(BOND)=2285.793 E(ANGL)=2026.852 | | E(DIHE)=1466.117 E(IMPR)=219.336 E(VDW )=339.376 E(ELEC)=-15593.062 | | E(HARM)=0.000 E(CDIH)=15.654 E(NCS )=0.000 E(NOE )=19.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.350 E(kin)=50.590 temperature=3.460 | | Etotal =90.430 grad(E)=0.240 E(BOND)=33.634 E(ANGL)=36.029 | | E(DIHE)=8.386 E(IMPR)=14.546 E(VDW )=28.068 E(ELEC)=79.759 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=2.096 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1631.403 E(kin)=7316.276 temperature=500.403 | | Etotal =-8947.679 grad(E)=35.433 E(BOND)=2305.091 E(ANGL)=2034.927 | | E(DIHE)=1513.917 E(IMPR)=221.514 E(VDW )=401.992 E(ELEC)=-15466.659 | | E(HARM)=0.000 E(CDIH)=16.579 E(NCS )=0.000 E(NOE )=24.960 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=469.868 E(kin)=49.198 temperature=3.365 | | Etotal =467.219 grad(E)=0.666 E(BOND)=74.965 E(ANGL)=49.023 | | E(DIHE)=54.841 E(IMPR)=11.029 E(VDW )=112.452 E(ELEC)=318.536 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=6.537 | | 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 578944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1960.468 E(kin)=7302.747 temperature=499.478 | | Etotal =-9263.214 grad(E)=35.084 E(BOND)=2259.373 E(ANGL)=2016.140 | | E(DIHE)=1481.994 E(IMPR)=220.422 E(VDW )=275.595 E(ELEC)=-15555.217 | | E(HARM)=0.000 E(CDIH)=14.605 E(NCS )=0.000 E(NOE )=23.873 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1940.324 E(kin)=7302.996 temperature=499.495 | | Etotal =-9243.320 grad(E)=35.158 E(BOND)=2276.289 E(ANGL)=2027.818 | | E(DIHE)=1479.653 E(IMPR)=215.173 E(VDW )=263.545 E(ELEC)=-15539.903 | | E(HARM)=0.000 E(CDIH)=14.591 E(NCS )=0.000 E(NOE )=19.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.830 E(kin)=50.548 temperature=3.457 | | Etotal =65.738 grad(E)=0.332 E(BOND)=27.679 E(ANGL)=43.374 | | E(DIHE)=5.198 E(IMPR)=10.512 E(VDW )=37.454 E(ELEC)=40.568 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=2.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1640.489 E(kin)=7315.886 temperature=500.377 | | Etotal =-8956.374 grad(E)=35.425 E(BOND)=2304.244 E(ANGL)=2034.718 | | E(DIHE)=1512.909 E(IMPR)=221.328 E(VDW )=397.920 E(ELEC)=-15468.813 | | E(HARM)=0.000 E(CDIH)=16.520 E(NCS )=0.000 E(NOE )=24.799 | | 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 1700 steps ----------------------- | E(kin)+E(total)=465.931 E(kin)=49.289 temperature=3.371 | | Etotal =463.137 grad(E)=0.660 E(BOND)=74.167 E(ANGL)=48.881 | | E(DIHE)=54.345 E(IMPR)=11.066 E(VDW )=113.411 E(ELEC)=314.137 | | E(HARM)=0.000 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=6.523 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1994.446 E(kin)=7305.870 temperature=499.692 | | Etotal =-9300.316 grad(E)=34.774 E(BOND)=2270.594 E(ANGL)=2042.907 | | E(DIHE)=1449.326 E(IMPR)=222.782 E(VDW )=285.529 E(ELEC)=-15611.071 | | E(HARM)=0.000 E(CDIH)=16.904 E(NCS )=0.000 E(NOE )=22.712 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1922.450 E(kin)=7313.802 temperature=500.234 | | Etotal =-9236.252 grad(E)=35.173 E(BOND)=2278.852 E(ANGL)=2054.122 | | E(DIHE)=1464.251 E(IMPR)=223.643 E(VDW )=294.987 E(ELEC)=-15589.569 | | E(HARM)=0.000 E(CDIH)=14.774 E(NCS )=0.000 E(NOE )=22.688 | | 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)=35.962 E(kin)=49.301 temperature=3.372 | | Etotal =61.439 grad(E)=0.326 E(BOND)=36.412 E(ANGL)=41.330 | | E(DIHE)=10.141 E(IMPR)=4.501 E(VDW )=38.959 E(ELEC)=29.325 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=2.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1648.545 E(kin)=7315.826 temperature=500.373 | | Etotal =-8964.371 grad(E)=35.418 E(BOND)=2303.518 E(ANGL)=2035.273 | | E(DIHE)=1511.519 E(IMPR)=221.394 E(VDW )=394.979 E(ELEC)=-15472.264 | | E(HARM)=0.000 E(CDIH)=16.470 E(NCS )=0.000 E(NOE )=24.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=461.663 E(kin)=49.291 temperature=3.371 | | Etotal =458.965 grad(E)=0.654 E(BOND)=73.480 E(ANGL)=48.788 | | E(DIHE)=54.200 E(IMPR)=10.940 E(VDW )=113.278 E(ELEC)=310.310 | | E(HARM)=0.000 E(CDIH)=4.745 E(NCS )=0.000 E(NOE )=6.456 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1879.800 E(kin)=7328.974 temperature=501.272 | | Etotal =-9208.775 grad(E)=34.864 E(BOND)=2261.386 E(ANGL)=2115.577 | | E(DIHE)=1442.259 E(IMPR)=240.660 E(VDW )=278.168 E(ELEC)=-15581.016 | | E(HARM)=0.000 E(CDIH)=16.593 E(NCS )=0.000 E(NOE )=17.600 | | 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)=-1922.594 E(kin)=7296.515 temperature=499.052 | | Etotal =-9219.108 grad(E)=35.173 E(BOND)=2278.295 E(ANGL)=2070.553 | | E(DIHE)=1445.053 E(IMPR)=230.970 E(VDW )=299.418 E(ELEC)=-15578.912 | | E(HARM)=0.000 E(CDIH)=11.945 E(NCS )=0.000 E(NOE )=23.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.250 E(kin)=40.539 temperature=2.773 | | Etotal =47.367 grad(E)=0.292 E(BOND)=39.086 E(ANGL)=37.940 | | E(DIHE)=4.106 E(IMPR)=8.657 E(VDW )=20.344 E(ELEC)=18.075 | | E(HARM)=0.000 E(CDIH)=3.074 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1656.157 E(kin)=7315.290 temperature=500.336 | | Etotal =-8971.447 grad(E)=35.411 E(BOND)=2302.817 E(ANGL)=2036.253 | | E(DIHE)=1509.673 E(IMPR)=221.660 E(VDW )=392.325 E(ELEC)=-15475.226 | | E(HARM)=0.000 E(CDIH)=16.345 E(NCS )=0.000 E(NOE )=24.707 | | 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 1800 steps ----------------------- | E(kin)+E(total)=457.460 E(kin)=49.171 temperature=3.363 | | Etotal =454.546 grad(E)=0.648 E(BOND)=72.863 E(ANGL)=48.865 | | E(DIHE)=54.551 E(IMPR)=10.997 E(VDW )=112.844 E(ELEC)=306.486 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=6.394 | | 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 578407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1883.636 E(kin)=7294.807 temperature=498.935 | | Etotal =-9178.443 grad(E)=35.080 E(BOND)=2284.661 E(ANGL)=2015.638 | | E(DIHE)=1436.819 E(IMPR)=243.851 E(VDW )=225.700 E(ELEC)=-15417.903 | | E(HARM)=0.000 E(CDIH)=8.857 E(NCS )=0.000 E(NOE )=23.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1827.892 E(kin)=7310.810 temperature=500.029 | | Etotal =-9138.703 grad(E)=35.273 E(BOND)=2284.422 E(ANGL)=2051.848 | | E(DIHE)=1449.445 E(IMPR)=238.709 E(VDW )=231.850 E(ELEC)=-15433.999 | | E(HARM)=0.000 E(CDIH)=15.677 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.787 E(kin)=57.631 temperature=3.942 | | Etotal =69.852 grad(E)=0.351 E(BOND)=35.224 E(ANGL)=55.400 | | E(DIHE)=10.139 E(IMPR)=3.675 E(VDW )=25.894 E(ELEC)=62.736 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=3.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1660.799 E(kin)=7315.169 temperature=500.328 | | Etotal =-8975.967 grad(E)=35.408 E(BOND)=2302.320 E(ANGL)=2036.674 | | E(DIHE)=1508.045 E(IMPR)=222.121 E(VDW )=387.988 E(ELEC)=-15474.112 | | E(HARM)=0.000 E(CDIH)=16.327 E(NCS )=0.000 E(NOE )=24.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=452.154 E(kin)=49.424 temperature=3.380 | | Etotal =449.328 grad(E)=0.642 E(BOND)=72.166 E(ANGL)=49.118 | | E(DIHE)=54.714 E(IMPR)=11.210 E(VDW )=114.389 E(ELEC)=302.565 | | E(HARM)=0.000 E(CDIH)=4.778 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 | ------------------------------------------------------------------------------- NBONDS: found 578141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1860.889 E(kin)=7303.474 temperature=499.528 | | Etotal =-9164.364 grad(E)=35.483 E(BOND)=2307.572 E(ANGL)=1989.789 | | E(DIHE)=1462.827 E(IMPR)=242.082 E(VDW )=245.303 E(ELEC)=-15443.855 | | E(HARM)=0.000 E(CDIH)=18.214 E(NCS )=0.000 E(NOE )=13.703 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1856.962 E(kin)=7308.459 temperature=499.869 | | Etotal =-9165.421 grad(E)=35.259 E(BOND)=2285.399 E(ANGL)=2024.760 | | E(DIHE)=1456.124 E(IMPR)=236.995 E(VDW )=224.347 E(ELEC)=-15424.824 | | E(HARM)=0.000 E(CDIH)=13.562 E(NCS )=0.000 E(NOE )=18.215 | | 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)=28.778 E(kin)=45.000 temperature=3.078 | | Etotal =50.788 grad(E)=0.292 E(BOND)=32.665 E(ANGL)=36.809 | | E(DIHE)=10.623 E(IMPR)=3.345 E(VDW )=11.143 E(ELEC)=36.029 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=4.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1665.961 E(kin)=7314.992 temperature=500.316 | | Etotal =-8980.953 grad(E)=35.404 E(BOND)=2301.875 E(ANGL)=2036.361 | | E(DIHE)=1506.679 E(IMPR)=222.512 E(VDW )=383.681 E(ELEC)=-15472.815 | | E(HARM)=0.000 E(CDIH)=16.254 E(NCS )=0.000 E(NOE )=24.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=447.293 E(kin)=49.325 temperature=3.374 | | Etotal =444.489 grad(E)=0.636 E(BOND)=71.458 E(ANGL)=48.871 | | E(DIHE)=54.652 E(IMPR)=11.328 E(VDW )=115.887 E(ELEC)=298.719 | | E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=6.379 | | 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 577878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1932.628 E(kin)=7328.952 temperature=501.270 | | Etotal =-9261.580 grad(E)=35.367 E(BOND)=2272.798 E(ANGL)=1942.446 | | E(DIHE)=1441.434 E(IMPR)=234.105 E(VDW )=266.950 E(ELEC)=-15452.196 | | E(HARM)=0.000 E(CDIH)=15.395 E(NCS )=0.000 E(NOE )=17.487 | | 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)=-1873.868 E(kin)=7320.268 temperature=500.676 | | Etotal =-9194.135 grad(E)=35.247 E(BOND)=2289.470 E(ANGL)=1993.405 | | E(DIHE)=1452.834 E(IMPR)=236.710 E(VDW )=277.297 E(ELEC)=-15478.148 | | E(HARM)=0.000 E(CDIH)=13.783 E(NCS )=0.000 E(NOE )=20.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.113 E(kin)=46.365 temperature=3.171 | | Etotal =59.766 grad(E)=0.224 E(BOND)=43.273 E(ANGL)=37.559 | | E(DIHE)=5.755 E(IMPR)=4.675 E(VDW )=34.528 E(ELEC)=25.960 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=5.435 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-1671.292 E(kin)=7315.127 temperature=500.325 | | Etotal =-8986.419 grad(E)=35.400 E(BOND)=2301.557 E(ANGL)=2035.259 | | E(DIHE)=1505.298 E(IMPR)=222.876 E(VDW )=380.954 E(ELEC)=-15472.951 | | E(HARM)=0.000 E(CDIH)=16.190 E(NCS )=0.000 E(NOE )=24.398 | | 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 1950 steps ----------------------- | E(kin)+E(total)=442.780 E(kin)=49.258 temperature=3.369 | | Etotal =440.149 grad(E)=0.629 E(BOND)=70.903 E(ANGL)=49.086 | | E(DIHE)=54.622 E(IMPR)=11.429 E(VDW )=115.753 E(ELEC)=294.895 | | E(HARM)=0.000 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=6.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1878.918 E(kin)=7342.655 temperature=502.208 | | Etotal =-9221.572 grad(E)=35.649 E(BOND)=2290.147 E(ANGL)=1948.036 | | E(DIHE)=1476.564 E(IMPR)=229.614 E(VDW )=282.157 E(ELEC)=-15496.235 | | E(HARM)=0.000 E(CDIH)=19.972 E(NCS )=0.000 E(NOE )=28.173 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1914.915 E(kin)=7305.094 temperature=499.639 | | Etotal =-9220.009 grad(E)=35.253 E(BOND)=2273.180 E(ANGL)=1995.020 | | E(DIHE)=1456.670 E(IMPR)=234.023 E(VDW )=246.176 E(ELEC)=-15463.215 | | E(HARM)=0.000 E(CDIH)=15.597 E(NCS )=0.000 E(NOE )=22.541 | | 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)=39.462 E(kin)=41.571 temperature=2.843 | | Etotal =53.822 grad(E)=0.180 E(BOND)=32.742 E(ANGL)=46.208 | | E(DIHE)=11.935 E(IMPR)=7.554 E(VDW )=12.655 E(ELEC)=16.158 | | E(HARM)=0.000 E(CDIH)=3.878 E(NCS )=0.000 E(NOE )=5.717 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-1677.382 E(kin)=7314.877 temperature=500.308 | | Etotal =-8992.259 grad(E)=35.396 E(BOND)=2300.848 E(ANGL)=2034.253 | | E(DIHE)=1504.082 E(IMPR)=223.155 E(VDW )=377.584 E(ELEC)=-15472.708 | | E(HARM)=0.000 E(CDIH)=16.176 E(NCS )=0.000 E(NOE )=24.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=438.906 E(kin)=49.106 temperature=3.359 | | Etotal =436.223 grad(E)=0.622 E(BOND)=70.342 E(ANGL)=49.417 | | E(DIHE)=54.499 E(IMPR)=11.481 E(VDW )=116.235 E(ELEC)=291.201 | | E(HARM)=0.000 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=6.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4905 SELRPN: 0 atoms have been selected out of 4905 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 4905 SELRPN: 849 atoms have been selected out of 4905 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 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/ps] : -0.02018 0.01727 -0.01287 ang. mom. [amu A/ps] :-445196.37320-130272.22369 240666.19684 kin. ener. [Kcal/mol] : 0.25525 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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 12625 exclusions, 4287 interactions(1-4) and 8338 GB exclusions NBONDS: found 577145 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)=-796.425 E(kin)=7340.794 temperature=502.080 | | Etotal =-8137.219 grad(E)=35.159 E(BOND)=2247.952 E(ANGL)=1998.362 | | E(DIHE)=2460.940 E(IMPR)=321.459 E(VDW )=282.157 E(ELEC)=-15496.235 | | E(HARM)=0.000 E(CDIH)=19.972 E(NCS )=0.000 E(NOE )=28.173 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-969.870 E(kin)=7371.751 temperature=504.198 | | Etotal =-8341.620 grad(E)=35.397 E(BOND)=2266.921 E(ANGL)=1962.092 | | E(DIHE)=2305.775 E(IMPR)=300.022 E(VDW )=294.102 E(ELEC)=-15499.719 | | E(HARM)=0.000 E(CDIH)=14.619 E(NCS )=0.000 E(NOE )=14.567 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-918.591 E(kin)=7333.340 temperature=501.570 | | Etotal =-8251.931 grad(E)=35.608 E(BOND)=2277.600 E(ANGL)=1998.336 | | E(DIHE)=2347.932 E(IMPR)=294.067 E(VDW )=269.406 E(ELEC)=-15473.905 | | E(HARM)=0.000 E(CDIH)=15.261 E(NCS )=0.000 E(NOE )=19.372 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.478 E(kin)=50.910 temperature=3.482 | | Etotal =73.488 grad(E)=0.316 E(BOND)=33.743 E(ANGL)=43.586 | | E(DIHE)=35.632 E(IMPR)=9.874 E(VDW )=33.416 E(ELEC)=25.889 | | E(HARM)=0.000 E(CDIH)=5.863 E(NCS )=0.000 E(NOE )=5.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-876.166 E(kin)=7284.747 temperature=498.247 | | Etotal =-8160.913 grad(E)=36.002 E(BOND)=2313.472 E(ANGL)=1970.403 | | E(DIHE)=2335.565 E(IMPR)=284.979 E(VDW )=282.279 E(ELEC)=-15373.207 | | E(HARM)=0.000 E(CDIH)=8.769 E(NCS )=0.000 E(NOE )=16.827 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-912.661 E(kin)=7299.144 temperature=499.232 | | Etotal =-8211.805 grad(E)=35.615 E(BOND)=2287.175 E(ANGL)=2003.326 | | E(DIHE)=2318.173 E(IMPR)=286.933 E(VDW )=298.710 E(ELEC)=-15444.152 | | E(HARM)=0.000 E(CDIH)=15.904 E(NCS )=0.000 E(NOE )=22.125 | | 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)=48.029 E(kin)=44.177 temperature=3.022 | | Etotal =60.538 grad(E)=0.317 E(BOND)=36.361 E(ANGL)=37.503 | | E(DIHE)=8.427 E(IMPR)=9.646 E(VDW )=17.638 E(ELEC)=51.825 | | E(HARM)=0.000 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=5.500 | | 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)=-915.626 E(kin)=7316.242 temperature=500.401 | | Etotal =-8231.868 grad(E)=35.612 E(BOND)=2282.387 E(ANGL)=2000.831 | | E(DIHE)=2333.052 E(IMPR)=290.500 E(VDW )=284.058 E(ELEC)=-15459.028 | | E(HARM)=0.000 E(CDIH)=15.582 E(NCS )=0.000 E(NOE )=20.749 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=59.798 E(kin)=50.637 temperature=3.463 | | Etotal =70.251 grad(E)=0.316 E(BOND)=35.402 E(ANGL)=40.735 | | E(DIHE)=29.862 E(IMPR)=10.392 E(VDW )=30.472 E(ELEC)=43.582 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=5.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-810.548 E(kin)=7374.495 temperature=504.385 | | Etotal =-8185.043 grad(E)=35.154 E(BOND)=2230.815 E(ANGL)=2016.271 | | E(DIHE)=2316.083 E(IMPR)=264.582 E(VDW )=203.263 E(ELEC)=-15260.413 | | E(HARM)=0.000 E(CDIH)=23.878 E(NCS )=0.000 E(NOE )=20.477 | | 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)=-812.532 E(kin)=7302.127 temperature=499.436 | | Etotal =-8114.659 grad(E)=35.644 E(BOND)=2281.375 E(ANGL)=2026.195 | | E(DIHE)=2319.872 E(IMPR)=279.528 E(VDW )=184.297 E(ELEC)=-15241.490 | | E(HARM)=0.000 E(CDIH)=16.381 E(NCS )=0.000 E(NOE )=19.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.608 E(kin)=39.256 temperature=2.685 | | Etotal =44.791 grad(E)=0.251 E(BOND)=35.251 E(ANGL)=33.124 | | E(DIHE)=9.508 E(IMPR)=5.158 E(VDW )=37.302 E(ELEC)=68.187 | | E(HARM)=0.000 E(CDIH)=5.298 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 150 steps ----------------------------- | E(kin)+E(total)=-881.261 E(kin)=7311.537 temperature=500.079 | | Etotal =-8192.798 grad(E)=35.623 E(BOND)=2282.050 E(ANGL)=2009.286 | | E(DIHE)=2328.659 E(IMPR)=286.843 E(VDW )=250.805 E(ELEC)=-15386.515 | | E(HARM)=0.000 E(CDIH)=15.849 E(NCS )=0.000 E(NOE )=20.226 | | 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 150 steps ----------------------- | E(kin)+E(total)=71.891 E(kin)=47.617 temperature=3.257 | | Etotal =83.736 grad(E)=0.297 E(BOND)=35.355 E(ANGL)=40.186 | | E(DIHE)=25.753 E(IMPR)=10.374 E(VDW )=57.398 E(ELEC)=115.466 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=5.386 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-862.905 E(kin)=7312.357 temperature=500.135 | | Etotal =-8175.262 grad(E)=35.577 E(BOND)=2324.977 E(ANGL)=2060.569 | | E(DIHE)=2298.141 E(IMPR)=281.946 E(VDW )=250.365 E(ELEC)=-15426.020 | | E(HARM)=0.000 E(CDIH)=11.594 E(NCS )=0.000 E(NOE )=23.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-805.921 E(kin)=7316.132 temperature=500.393 | | Etotal =-8122.053 grad(E)=35.666 E(BOND)=2292.006 E(ANGL)=2042.406 | | E(DIHE)=2310.683 E(IMPR)=276.435 E(VDW )=198.747 E(ELEC)=-15281.194 | | E(HARM)=0.000 E(CDIH)=15.268 E(NCS )=0.000 E(NOE )=23.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.886 E(kin)=45.165 temperature=3.089 | | Etotal =55.615 grad(E)=0.223 E(BOND)=31.839 E(ANGL)=31.054 | | E(DIHE)=7.440 E(IMPR)=9.917 E(VDW )=25.076 E(ELEC)=60.810 | | E(HARM)=0.000 E(CDIH)=4.880 E(NCS )=0.000 E(NOE )=3.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-862.426 E(kin)=7312.686 temperature=500.158 | | Etotal =-8175.112 grad(E)=35.633 E(BOND)=2284.539 E(ANGL)=2017.566 | | E(DIHE)=2324.165 E(IMPR)=284.241 E(VDW )=237.790 E(ELEC)=-15360.185 | | E(HARM)=0.000 E(CDIH)=15.704 E(NCS )=0.000 E(NOE )=21.069 | | 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 200 steps ----------------------- | E(kin)+E(total)=72.187 E(kin)=47.058 temperature=3.219 | | Etotal =83.490 grad(E)=0.281 E(BOND)=34.778 E(ANGL)=40.718 | | E(DIHE)=23.913 E(IMPR)=11.207 E(VDW )=56.002 E(ELEC)=114.033 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=5.127 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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 4905 SELRPN: 849 atoms have been selected out of 4905 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 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/ps] : 0.03817 -0.00686 -0.01834 ang. mom. [amu A/ps] : -1098.52670 -7815.16720 -36358.04098 kin. ener. [Kcal/mol] : 0.53953 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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)=-1182.493 E(kin)=6864.311 temperature=469.491 | | Etotal =-8046.803 grad(E)=35.067 E(BOND)=2281.832 E(ANGL)=2119.395 | | E(DIHE)=2298.141 E(IMPR)=394.725 E(VDW )=250.365 E(ELEC)=-15426.020 | | E(HARM)=0.000 E(CDIH)=11.594 E(NCS )=0.000 E(NOE )=23.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1461.743 E(kin)=7034.324 temperature=481.119 | | Etotal =-8496.066 grad(E)=34.317 E(BOND)=2221.615 E(ANGL)=1917.825 | | E(DIHE)=2297.801 E(IMPR)=319.250 E(VDW )=242.348 E(ELEC)=-15532.415 | | E(HARM)=0.000 E(CDIH)=21.034 E(NCS )=0.000 E(NOE )=16.476 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1334.606 E(kin)=6982.305 temperature=477.561 | | Etotal =-8316.911 grad(E)=34.780 E(BOND)=2251.420 E(ANGL)=1973.278 | | E(DIHE)=2302.246 E(IMPR)=338.512 E(VDW )=199.183 E(ELEC)=-15418.181 | | E(HARM)=0.000 E(CDIH)=14.308 E(NCS )=0.000 E(NOE )=22.323 | | 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)=106.121 E(kin)=48.154 temperature=3.294 | | Etotal =108.710 grad(E)=0.181 E(BOND)=32.771 E(ANGL)=45.887 | | E(DIHE)=5.900 E(IMPR)=26.335 E(VDW )=26.320 E(ELEC)=38.203 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=4.367 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1545.503 E(kin)=6936.336 temperature=474.417 | | Etotal =-8481.839 grad(E)=34.592 E(BOND)=2213.782 E(ANGL)=1966.341 | | E(DIHE)=2292.934 E(IMPR)=301.594 E(VDW )=249.644 E(ELEC)=-15546.660 | | E(HARM)=0.000 E(CDIH)=14.906 E(NCS )=0.000 E(NOE )=25.619 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1494.815 E(kin)=6953.795 temperature=475.611 | | Etotal =-8448.610 grad(E)=34.646 E(BOND)=2242.270 E(ANGL)=1937.978 | | E(DIHE)=2290.300 E(IMPR)=306.928 E(VDW )=223.124 E(ELEC)=-15487.556 | | E(HARM)=0.000 E(CDIH)=15.528 E(NCS )=0.000 E(NOE )=22.817 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.118 E(kin)=43.987 temperature=3.009 | | Etotal =55.319 grad(E)=0.221 E(BOND)=36.462 E(ANGL)=24.786 | | E(DIHE)=8.063 E(IMPR)=7.907 E(VDW )=44.951 E(ELEC)=32.559 | | E(HARM)=0.000 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=4.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1414.710 E(kin)=6968.050 temperature=476.586 | | Etotal =-8382.760 grad(E)=34.713 E(BOND)=2246.845 E(ANGL)=1955.628 | | E(DIHE)=2296.273 E(IMPR)=322.720 E(VDW )=211.154 E(ELEC)=-15452.869 | | E(HARM)=0.000 E(CDIH)=14.918 E(NCS )=0.000 E(NOE )=22.570 | | 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 100 steps ----------------------- | E(kin)+E(total)=112.381 E(kin)=48.270 temperature=3.302 | | Etotal =108.513 grad(E)=0.213 E(BOND)=34.966 E(ANGL)=40.884 | | E(DIHE)=9.251 E(IMPR)=25.048 E(VDW )=38.729 E(ELEC)=49.628 | | E(HARM)=0.000 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=4.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1613.825 E(kin)=6973.222 temperature=476.940 | | Etotal =-8587.047 grad(E)=34.501 E(BOND)=2255.151 E(ANGL)=1871.548 | | E(DIHE)=2300.752 E(IMPR)=281.437 E(VDW )=217.972 E(ELEC)=-15549.239 | | E(HARM)=0.000 E(CDIH)=10.715 E(NCS )=0.000 E(NOE )=24.618 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1584.623 E(kin)=6953.032 temperature=475.559 | | Etotal =-8537.655 grad(E)=34.645 E(BOND)=2241.733 E(ANGL)=1920.370 | | E(DIHE)=2295.166 E(IMPR)=298.266 E(VDW )=236.937 E(ELEC)=-15571.271 | | E(HARM)=0.000 E(CDIH)=15.949 E(NCS )=0.000 E(NOE )=25.196 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.833 E(kin)=34.453 temperature=2.356 | | Etotal =39.494 grad(E)=0.166 E(BOND)=39.283 E(ANGL)=27.153 | | E(DIHE)=6.177 E(IMPR)=13.944 E(VDW )=28.502 E(ELEC)=31.042 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=3.937 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1471.348 E(kin)=6963.044 temperature=476.244 | | Etotal =-8434.392 grad(E)=34.690 E(BOND)=2245.141 E(ANGL)=1943.875 | | E(DIHE)=2295.904 E(IMPR)=314.569 E(VDW )=219.748 E(ELEC)=-15492.336 | | E(HARM)=0.000 E(CDIH)=15.262 E(NCS )=0.000 E(NOE )=23.445 | | 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 150 steps ----------------------- | E(kin)+E(total)=122.641 E(kin)=44.712 temperature=3.058 | | Etotal =117.054 grad(E)=0.201 E(BOND)=36.542 E(ANGL)=40.452 | | E(DIHE)=8.370 E(IMPR)=24.819 E(VDW )=37.663 E(ELEC)=71.264 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=4.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1719.182 E(kin)=6952.392 temperature=475.515 | | Etotal =-8671.574 grad(E)=34.203 E(BOND)=2269.230 E(ANGL)=1904.293 | | E(DIHE)=2295.333 E(IMPR)=289.273 E(VDW )=243.646 E(ELEC)=-15709.517 | | E(HARM)=0.000 E(CDIH)=9.549 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1639.204 E(kin)=6957.559 temperature=475.869 | | Etotal =-8596.764 grad(E)=34.528 E(BOND)=2242.095 E(ANGL)=1917.275 | | E(DIHE)=2292.065 E(IMPR)=295.080 E(VDW )=274.657 E(ELEC)=-15654.739 | | E(HARM)=0.000 E(CDIH)=12.608 E(NCS )=0.000 E(NOE )=24.196 | | 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 50 steps ----------------------- | E(kin)+E(total)=45.507 E(kin)=43.681 temperature=2.988 | | Etotal =66.106 grad(E)=0.275 E(BOND)=40.463 E(ANGL)=29.830 | | E(DIHE)=6.549 E(IMPR)=6.719 E(VDW )=41.751 E(ELEC)=52.355 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=5.654 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1513.312 E(kin)=6961.673 temperature=476.150 | | Etotal =-8474.985 grad(E)=34.650 E(BOND)=2244.379 E(ANGL)=1937.225 | | E(DIHE)=2294.944 E(IMPR)=309.697 E(VDW )=233.475 E(ELEC)=-15532.937 | | E(HARM)=0.000 E(CDIH)=14.598 E(NCS )=0.000 E(NOE )=23.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.695 E(kin)=44.520 temperature=3.045 | | Etotal =127.719 grad(E)=0.233 E(BOND)=37.584 E(ANGL)=39.779 | | E(DIHE)=8.126 E(IMPR)=23.334 E(VDW )=45.442 E(ELEC)=97.157 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=4.785 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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 4905 SELRPN: 849 atoms have been selected out of 4905 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 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/ps] : 0.01082 0.02333 0.06520 ang. mom. [amu A/ps] : 55389.62361 -32202.57112 105147.04880 kin. ener. [Kcal/mol] : 1.43978 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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)=-1886.392 E(kin)=6656.291 temperature=455.263 | | Etotal =-8542.682 grad(E)=33.795 E(BOND)=2227.298 E(ANGL)=1959.407 | | E(DIHE)=2295.333 E(IMPR)=404.983 E(VDW )=243.646 E(ELEC)=-15709.517 | | E(HARM)=0.000 E(CDIH)=9.549 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 | ------------------------------------------------------------------------------- NBONDS: found 575410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2263.788 E(kin)=6593.924 temperature=450.997 | | Etotal =-8857.712 grad(E)=33.288 E(BOND)=2177.142 E(ANGL)=1857.245 | | E(DIHE)=2270.288 E(IMPR)=340.555 E(VDW )=259.228 E(ELEC)=-15797.532 | | E(HARM)=0.000 E(CDIH)=16.512 E(NCS )=0.000 E(NOE )=18.849 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2130.453 E(kin)=6624.328 temperature=453.077 | | Etotal =-8754.781 grad(E)=33.568 E(BOND)=2194.122 E(ANGL)=1863.522 | | E(DIHE)=2280.698 E(IMPR)=349.626 E(VDW )=251.329 E(ELEC)=-15727.887 | | E(HARM)=0.000 E(CDIH)=13.644 E(NCS )=0.000 E(NOE )=20.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.200 E(kin)=40.832 temperature=2.793 | | Etotal =89.014 grad(E)=0.180 E(BOND)=30.983 E(ANGL)=35.980 | | E(DIHE)=12.487 E(IMPR)=19.896 E(VDW )=18.730 E(ELEC)=36.694 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=4.907 | | 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 576367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2388.181 E(kin)=6593.703 temperature=450.982 | | Etotal =-8981.883 grad(E)=33.264 E(BOND)=2181.642 E(ANGL)=1830.265 | | E(DIHE)=2277.411 E(IMPR)=314.119 E(VDW )=272.769 E(ELEC)=-15904.035 | | E(HARM)=0.000 E(CDIH)=16.452 E(NCS )=0.000 E(NOE )=29.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2364.377 E(kin)=6594.714 temperature=451.051 | | Etotal =-8959.090 grad(E)=33.256 E(BOND)=2157.147 E(ANGL)=1814.376 | | E(DIHE)=2271.111 E(IMPR)=339.852 E(VDW )=255.265 E(ELEC)=-15833.403 | | E(HARM)=0.000 E(CDIH)=12.446 E(NCS )=0.000 E(NOE )=24.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.836 E(kin)=36.305 temperature=2.483 | | Etotal =48.942 grad(E)=0.190 E(BOND)=34.224 E(ANGL)=23.419 | | E(DIHE)=10.777 E(IMPR)=14.724 E(VDW )=24.264 E(ELEC)=46.075 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=3.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2247.415 E(kin)=6609.521 temperature=452.064 | | Etotal =-8856.936 grad(E)=33.412 E(BOND)=2175.635 E(ANGL)=1838.949 | | E(DIHE)=2275.905 E(IMPR)=344.739 E(VDW )=253.297 E(ELEC)=-15780.645 | | E(HARM)=0.000 E(CDIH)=13.045 E(NCS )=0.000 E(NOE )=22.139 | | 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)=144.137 E(kin)=41.375 temperature=2.830 | | Etotal =124.880 grad(E)=0.242 E(BOND)=37.515 E(ANGL)=39.056 | | E(DIHE)=12.610 E(IMPR)=18.171 E(VDW )=21.764 E(ELEC)=67.217 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=4.714 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2366.836 E(kin)=6601.157 temperature=451.492 | | Etotal =-8967.992 grad(E)=33.092 E(BOND)=2183.590 E(ANGL)=1831.320 | | E(DIHE)=2280.339 E(IMPR)=309.700 E(VDW )=414.282 E(ELEC)=-16016.401 | | E(HARM)=0.000 E(CDIH)=12.581 E(NCS )=0.000 E(NOE )=16.598 | | 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)=-2408.308 E(kin)=6577.177 temperature=449.852 | | Etotal =-8985.485 grad(E)=33.140 E(BOND)=2156.965 E(ANGL)=1829.404 | | E(DIHE)=2279.263 E(IMPR)=332.226 E(VDW )=352.802 E(ELEC)=-15972.851 | | E(HARM)=0.000 E(CDIH)=14.662 E(NCS )=0.000 E(NOE )=22.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.966 E(kin)=28.296 temperature=1.935 | | Etotal =36.424 grad(E)=0.149 E(BOND)=34.106 E(ANGL)=20.299 | | E(DIHE)=8.592 E(IMPR)=14.757 E(VDW )=64.349 E(ELEC)=51.084 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=4.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2301.046 E(kin)=6598.740 temperature=451.327 | | Etotal =-8899.786 grad(E)=33.321 E(BOND)=2169.411 E(ANGL)=1835.768 | | E(DIHE)=2277.024 E(IMPR)=340.568 E(VDW )=286.465 E(ELEC)=-15844.714 | | E(HARM)=0.000 E(CDIH)=13.584 E(NCS )=0.000 E(NOE )=22.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.637 E(kin)=40.505 temperature=2.770 | | Etotal =120.462 grad(E)=0.251 E(BOND)=37.463 E(ANGL)=34.271 | | E(DIHE)=11.538 E(IMPR)=18.097 E(VDW )=62.420 E(ELEC)=109.961 | | E(HARM)=0.000 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=4.709 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2427.948 E(kin)=6560.496 temperature=448.711 | | Etotal =-8988.444 grad(E)=33.161 E(BOND)=2180.969 E(ANGL)=1837.137 | | E(DIHE)=2283.315 E(IMPR)=349.643 E(VDW )=377.573 E(ELEC)=-16045.180 | | E(HARM)=0.000 E(CDIH)=12.503 E(NCS )=0.000 E(NOE )=15.595 | | 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)=-2413.063 E(kin)=6586.628 temperature=450.498 | | Etotal =-8999.690 grad(E)=33.072 E(BOND)=2153.398 E(ANGL)=1828.663 | | E(DIHE)=2279.281 E(IMPR)=336.797 E(VDW )=382.565 E(ELEC)=-16012.617 | | E(HARM)=0.000 E(CDIH)=12.712 E(NCS )=0.000 E(NOE )=19.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.814 E(kin)=35.141 temperature=2.403 | | Etotal =39.946 grad(E)=0.216 E(BOND)=34.504 E(ANGL)=25.405 | | E(DIHE)=4.373 E(IMPR)=20.962 E(VDW )=24.247 E(ELEC)=40.619 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=2.377 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2329.050 E(kin)=6595.712 temperature=451.120 | | Etotal =-8924.762 grad(E)=33.259 E(BOND)=2165.408 E(ANGL)=1833.991 | | E(DIHE)=2277.588 E(IMPR)=339.625 E(VDW )=310.490 E(ELEC)=-15886.689 | | E(HARM)=0.000 E(CDIH)=13.366 E(NCS )=0.000 E(NOE )=21.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.782 E(kin)=39.582 temperature=2.707 | | Etotal =114.689 grad(E)=0.266 E(BOND)=37.394 E(ANGL)=32.430 | | E(DIHE)=10.275 E(IMPR)=18.925 E(VDW )=69.288 E(ELEC)=121.519 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=4.394 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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 4905 SELRPN: 849 atoms have been selected out of 4905 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 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/ps] : 0.04710 -0.03559 -0.01875 ang. mom. [amu A/ps] : 119181.94169 -36819.93264 -30824.24209 kin. ener. [Kcal/mol] : 1.12450 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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)=-2553.724 E(kin)=6281.685 temperature=429.642 | | Etotal =-8835.409 grad(E)=32.849 E(BOND)=2141.114 E(ANGL)=1890.170 | | E(DIHE)=2283.315 E(IMPR)=489.500 E(VDW )=377.573 E(ELEC)=-16045.180 | | E(HARM)=0.000 E(CDIH)=12.503 E(NCS )=0.000 E(NOE )=15.595 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3007.344 E(kin)=6252.312 temperature=427.633 | | Etotal =-9259.656 grad(E)=32.130 E(BOND)=2091.482 E(ANGL)=1707.924 | | E(DIHE)=2288.753 E(IMPR)=335.134 E(VDW )=332.283 E(ELEC)=-16055.456 | | E(HARM)=0.000 E(CDIH)=12.270 E(NCS )=0.000 E(NOE )=27.954 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2887.806 E(kin)=6268.866 temperature=428.765 | | Etotal =-9156.671 grad(E)=32.589 E(BOND)=2097.039 E(ANGL)=1774.689 | | E(DIHE)=2278.867 E(IMPR)=367.578 E(VDW )=364.917 E(ELEC)=-16073.496 | | E(HARM)=0.000 E(CDIH)=12.634 E(NCS )=0.000 E(NOE )=21.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.457 E(kin)=65.934 temperature=4.510 | | Etotal =115.096 grad(E)=0.369 E(BOND)=31.360 E(ANGL)=56.266 | | E(DIHE)=6.848 E(IMPR)=34.591 E(VDW )=18.471 E(ELEC)=20.379 | | E(HARM)=0.000 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=5.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3040.123 E(kin)=6267.979 temperature=428.704 | | Etotal =-9308.102 grad(E)=31.764 E(BOND)=2043.766 E(ANGL)=1687.790 | | E(DIHE)=2274.388 E(IMPR)=349.085 E(VDW )=248.007 E(ELEC)=-15951.238 | | E(HARM)=0.000 E(CDIH)=12.758 E(NCS )=0.000 E(NOE )=27.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3050.650 E(kin)=6217.173 temperature=425.229 | | Etotal =-9267.822 grad(E)=32.338 E(BOND)=2068.123 E(ANGL)=1719.988 | | E(DIHE)=2283.440 E(IMPR)=338.792 E(VDW )=295.393 E(ELEC)=-16011.281 | | E(HARM)=0.000 E(CDIH)=14.229 E(NCS )=0.000 E(NOE )=23.494 | | 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)=18.322 E(kin)=41.639 temperature=2.848 | | Etotal =42.923 grad(E)=0.350 E(BOND)=31.685 E(ANGL)=31.850 | | E(DIHE)=12.022 E(IMPR)=12.699 E(VDW )=29.483 E(ELEC)=32.598 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=5.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2969.228 E(kin)=6243.019 temperature=426.997 | | Etotal =-9212.247 grad(E)=32.464 E(BOND)=2082.581 E(ANGL)=1747.338 | | E(DIHE)=2281.154 E(IMPR)=353.185 E(VDW )=330.155 E(ELEC)=-16042.389 | | E(HARM)=0.000 E(CDIH)=13.432 E(NCS )=0.000 E(NOE )=22.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.481 E(kin)=60.898 temperature=4.165 | | Etotal =103.119 grad(E)=0.381 E(BOND)=34.681 E(ANGL)=53.275 | | E(DIHE)=10.047 E(IMPR)=29.767 E(VDW )=42.586 E(ELEC)=41.312 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=5.183 | | 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 580989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3152.526 E(kin)=6196.608 temperature=423.823 | | Etotal =-9349.134 grad(E)=32.293 E(BOND)=2085.673 E(ANGL)=1698.602 | | E(DIHE)=2275.350 E(IMPR)=313.797 E(VDW )=361.395 E(ELEC)=-16112.307 | | E(HARM)=0.000 E(CDIH)=12.577 E(NCS )=0.000 E(NOE )=15.779 | | 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)=-3108.231 E(kin)=6227.510 temperature=425.936 | | Etotal =-9335.741 grad(E)=32.297 E(BOND)=2069.956 E(ANGL)=1704.560 | | E(DIHE)=2270.211 E(IMPR)=341.777 E(VDW )=265.625 E(ELEC)=-16017.953 | | E(HARM)=0.000 E(CDIH)=9.426 E(NCS )=0.000 E(NOE )=20.657 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.877 E(kin)=47.650 temperature=3.259 | | Etotal =64.916 grad(E)=0.338 E(BOND)=27.500 E(ANGL)=32.891 | | E(DIHE)=4.101 E(IMPR)=16.421 E(VDW )=44.929 E(ELEC)=48.013 | | E(HARM)=0.000 E(CDIH)=3.716 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 150 steps ----------------------------- | E(kin)+E(total)=-3015.562 E(kin)=6237.849 temperature=426.643 | | Etotal =-9253.412 grad(E)=32.408 E(BOND)=2078.372 E(ANGL)=1733.079 | | E(DIHE)=2277.506 E(IMPR)=349.382 E(VDW )=308.645 E(ELEC)=-16034.244 | | E(HARM)=0.000 E(CDIH)=12.096 E(NCS )=0.000 E(NOE )=21.751 | | 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)=130.648 E(kin)=57.295 temperature=3.919 | | Etotal =109.008 grad(E)=0.376 E(BOND)=33.005 E(ANGL)=51.570 | | E(DIHE)=9.976 E(IMPR)=26.637 E(VDW )=52.984 E(ELEC)=45.154 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=4.985 | | 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 582869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3142.173 E(kin)=6227.736 temperature=425.952 | | Etotal =-9369.909 grad(E)=32.426 E(BOND)=2103.687 E(ANGL)=1730.194 | | E(DIHE)=2275.354 E(IMPR)=339.375 E(VDW )=357.512 E(ELEC)=-16202.095 | | E(HARM)=0.000 E(CDIH)=11.208 E(NCS )=0.000 E(NOE )=14.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3103.624 E(kin)=6213.159 temperature=424.955 | | Etotal =-9316.783 grad(E)=32.362 E(BOND)=2072.134 E(ANGL)=1721.445 | | E(DIHE)=2264.355 E(IMPR)=326.165 E(VDW )=331.764 E(ELEC)=-16062.328 | | E(HARM)=0.000 E(CDIH)=10.255 E(NCS )=0.000 E(NOE )=19.428 | | 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)=25.105 E(kin)=37.506 temperature=2.565 | | Etotal =42.402 grad(E)=0.237 E(BOND)=35.120 E(ANGL)=27.336 | | E(DIHE)=9.915 E(IMPR)=7.740 E(VDW )=29.013 E(ELEC)=53.427 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=3.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3037.578 E(kin)=6231.677 temperature=426.221 | | Etotal =-9269.254 grad(E)=32.397 E(BOND)=2076.813 E(ANGL)=1730.170 | | E(DIHE)=2274.218 E(IMPR)=343.578 E(VDW )=314.425 E(ELEC)=-16041.265 | | E(HARM)=0.000 E(CDIH)=11.636 E(NCS )=0.000 E(NOE )=21.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.055 E(kin)=54.111 temperature=3.701 | | Etotal =100.571 grad(E)=0.347 E(BOND)=33.655 E(ANGL)=46.976 | | E(DIHE)=11.474 E(IMPR)=25.459 E(VDW )=49.154 E(ELEC)=48.894 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=4.822 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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 4905 SELRPN: 849 atoms have been selected out of 4905 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 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/ps] : -0.01617 0.00436 -0.03271 ang. mom. [amu A/ps] : -35792.10252 164804.44256 166299.55565 kin. ener. [Kcal/mol] : 0.39578 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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)=-3327.250 E(kin)=5894.653 temperature=403.170 | | Etotal =-9221.903 grad(E)=32.197 E(BOND)=2066.389 E(ANGL)=1779.748 | | E(DIHE)=2275.354 E(IMPR)=475.125 E(VDW )=357.512 E(ELEC)=-16202.095 | | E(HARM)=0.000 E(CDIH)=11.208 E(NCS )=0.000 E(NOE )=14.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3788.376 E(kin)=5927.042 temperature=405.385 | | Etotal =-9715.418 grad(E)=31.005 E(BOND)=1952.434 E(ANGL)=1607.928 | | E(DIHE)=2287.328 E(IMPR)=337.383 E(VDW )=300.958 E(ELEC)=-16236.670 | | E(HARM)=0.000 E(CDIH)=14.986 E(NCS )=0.000 E(NOE )=20.235 | | 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)=-3617.823 E(kin)=5904.710 temperature=403.858 | | Etotal =-9522.533 grad(E)=31.674 E(BOND)=1977.611 E(ANGL)=1681.685 | | E(DIHE)=2272.461 E(IMPR)=387.526 E(VDW )=315.092 E(ELEC)=-16187.980 | | E(HARM)=0.000 E(CDIH)=10.252 E(NCS )=0.000 E(NOE )=20.820 | | 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)=123.916 E(kin)=50.260 temperature=3.438 | | Etotal =103.591 grad(E)=0.362 E(BOND)=31.594 E(ANGL)=35.411 | | E(DIHE)=6.116 E(IMPR)=28.443 E(VDW )=27.665 E(ELEC)=40.456 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=3.335 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3895.405 E(kin)=5798.686 temperature=396.606 | | Etotal =-9694.091 grad(E)=31.444 E(BOND)=1988.834 E(ANGL)=1625.049 | | E(DIHE)=2289.329 E(IMPR)=378.183 E(VDW )=367.335 E(ELEC)=-16385.810 | | E(HARM)=0.000 E(CDIH)=20.526 E(NCS )=0.000 E(NOE )=22.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3884.855 E(kin)=5858.995 temperature=400.731 | | Etotal =-9743.850 grad(E)=31.360 E(BOND)=1954.565 E(ANGL)=1622.374 | | E(DIHE)=2273.986 E(IMPR)=358.921 E(VDW )=351.477 E(ELEC)=-16340.406 | | E(HARM)=0.000 E(CDIH)=12.774 E(NCS )=0.000 E(NOE )=22.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.151 E(kin)=45.423 temperature=3.107 | | Etotal =50.406 grad(E)=0.354 E(BOND)=35.015 E(ANGL)=25.461 | | E(DIHE)=8.981 E(IMPR)=13.463 E(VDW )=31.312 E(ELEC)=59.436 | | E(HARM)=0.000 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=4.335 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3751.339 E(kin)=5881.853 temperature=402.295 | | Etotal =-9633.192 grad(E)=31.517 E(BOND)=1966.088 E(ANGL)=1652.029 | | E(DIHE)=2273.223 E(IMPR)=373.224 E(VDW )=333.284 E(ELEC)=-16264.193 | | E(HARM)=0.000 E(CDIH)=11.513 E(NCS )=0.000 E(NOE )=21.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.204 E(kin)=53.077 temperature=3.630 | | Etotal =137.409 grad(E)=0.391 E(BOND)=35.283 E(ANGL)=42.785 | | E(DIHE)=7.721 E(IMPR)=26.451 E(VDW )=34.696 E(ELEC)=91.614 | | E(HARM)=0.000 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=3.954 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4007.436 E(kin)=5900.491 temperature=403.569 | | Etotal =-9907.927 grad(E)=31.087 E(BOND)=1890.739 E(ANGL)=1632.983 | | E(DIHE)=2273.052 E(IMPR)=351.356 E(VDW )=382.939 E(ELEC)=-16470.457 | | E(HARM)=0.000 E(CDIH)=13.600 E(NCS )=0.000 E(NOE )=17.860 | | 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)=-3936.206 E(kin)=5864.905 temperature=401.135 | | Etotal =-9801.111 grad(E)=31.324 E(BOND)=1948.072 E(ANGL)=1652.926 | | E(DIHE)=2270.197 E(IMPR)=366.420 E(VDW )=380.143 E(ELEC)=-16453.576 | | E(HARM)=0.000 E(CDIH)=11.195 E(NCS )=0.000 E(NOE )=23.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.738 E(kin)=40.006 temperature=2.736 | | Etotal =53.728 grad(E)=0.205 E(BOND)=39.056 E(ANGL)=27.905 | | E(DIHE)=7.624 E(IMPR)=8.908 E(VDW )=22.333 E(ELEC)=36.750 | | E(HARM)=0.000 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=4.661 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3812.961 E(kin)=5876.203 temperature=401.908 | | Etotal =-9689.165 grad(E)=31.452 E(BOND)=1960.083 E(ANGL)=1652.328 | | E(DIHE)=2272.215 E(IMPR)=370.956 E(VDW )=348.904 E(ELEC)=-16327.321 | | E(HARM)=0.000 E(CDIH)=11.407 E(NCS )=0.000 E(NOE )=22.263 | | 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 150 steps ----------------------- | E(kin)+E(total)=159.803 E(kin)=49.754 temperature=3.403 | | Etotal =140.768 grad(E)=0.353 E(BOND)=37.557 E(ANGL)=38.472 | | E(DIHE)=7.820 E(IMPR)=22.432 E(VDW )=38.167 E(ELEC)=118.388 | | E(HARM)=0.000 E(CDIH)=3.567 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 | ------------------------------------------------------------------------------- NBONDS: found 590318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4101.541 E(kin)=5821.938 temperature=398.197 | | Etotal =-9923.478 grad(E)=31.144 E(BOND)=1936.731 E(ANGL)=1616.783 | | E(DIHE)=2274.598 E(IMPR)=326.547 E(VDW )=450.316 E(ELEC)=-16567.629 | | E(HARM)=0.000 E(CDIH)=19.094 E(NCS )=0.000 E(NOE )=20.082 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4092.636 E(kin)=5858.581 temperature=400.703 | | Etotal =-9951.216 grad(E)=31.121 E(BOND)=1942.870 E(ANGL)=1616.634 | | E(DIHE)=2278.933 E(IMPR)=340.974 E(VDW )=418.864 E(ELEC)=-16581.556 | | E(HARM)=0.000 E(CDIH)=12.786 E(NCS )=0.000 E(NOE )=19.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.268 E(kin)=40.051 temperature=2.739 | | Etotal =47.726 grad(E)=0.201 E(BOND)=38.664 E(ANGL)=21.674 | | E(DIHE)=7.906 E(IMPR)=10.822 E(VDW )=35.357 E(ELEC)=47.654 | | E(HARM)=0.000 E(CDIH)=3.443 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 200 steps ----------------------------- | E(kin)+E(total)=-3882.880 E(kin)=5871.798 temperature=401.607 | | Etotal =-9754.678 grad(E)=31.370 E(BOND)=1955.779 E(ANGL)=1643.405 | | E(DIHE)=2273.894 E(IMPR)=363.461 E(VDW )=366.394 E(ELEC)=-16390.879 | | E(HARM)=0.000 E(CDIH)=11.752 E(NCS )=0.000 E(NOE )=21.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.052 E(kin)=48.123 temperature=3.291 | | Etotal =168.247 grad(E)=0.352 E(BOND)=38.564 E(ANGL)=38.294 | | E(DIHE)=8.364 E(IMPR)=23.984 E(VDW )=48.196 E(ELEC)=152.311 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=4.332 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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 4905 SELRPN: 849 atoms have been selected out of 4905 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 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/ps] : 0.00462 0.07985 0.03182 ang. mom. [amu A/ps] :-237259.49422 -29510.39540 127519.47331 kin. ener. [Kcal/mol] : 2.17167 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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)=-4271.579 E(kin)=5506.090 temperature=376.594 | | Etotal =-9777.668 grad(E)=30.983 E(BOND)=1901.962 E(ANGL)=1666.743 | | E(DIHE)=2274.598 E(IMPR)=457.166 E(VDW )=450.316 E(ELEC)=-16567.629 | | E(HARM)=0.000 E(CDIH)=19.094 E(NCS )=0.000 E(NOE )=20.082 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4723.129 E(kin)=5519.999 temperature=377.545 | | Etotal =-10243.129 grad(E)=30.021 E(BOND)=1901.561 E(ANGL)=1527.387 | | E(DIHE)=2264.444 E(IMPR)=326.405 E(VDW )=391.358 E(ELEC)=-16690.324 | | E(HARM)=0.000 E(CDIH)=13.701 E(NCS )=0.000 E(NOE )=22.340 | | 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)=-4549.808 E(kin)=5537.945 temperature=378.773 | | Etotal =-10087.754 grad(E)=30.417 E(BOND)=1875.414 E(ANGL)=1566.821 | | E(DIHE)=2271.184 E(IMPR)=363.268 E(VDW )=401.792 E(ELEC)=-16601.599 | | E(HARM)=0.000 E(CDIH)=14.605 E(NCS )=0.000 E(NOE )=20.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.381 E(kin)=48.291 temperature=3.303 | | Etotal =128.024 grad(E)=0.342 E(BOND)=51.986 E(ANGL)=42.420 | | E(DIHE)=3.759 E(IMPR)=32.971 E(VDW )=24.328 E(ELEC)=54.373 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=3.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4849.604 E(kin)=5516.050 temperature=377.275 | | Etotal =-10365.654 grad(E)=29.847 E(BOND)=1904.342 E(ANGL)=1490.790 | | E(DIHE)=2256.064 E(IMPR)=363.744 E(VDW )=452.948 E(ELEC)=-16872.686 | | E(HARM)=0.000 E(CDIH)=19.251 E(NCS )=0.000 E(NOE )=19.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4770.206 E(kin)=5498.164 temperature=376.052 | | Etotal =-10268.370 grad(E)=30.171 E(BOND)=1851.536 E(ANGL)=1539.399 | | E(DIHE)=2262.998 E(IMPR)=343.194 E(VDW )=431.913 E(ELEC)=-16733.564 | | E(HARM)=0.000 E(CDIH)=12.627 E(NCS )=0.000 E(NOE )=23.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.309 E(kin)=34.722 temperature=2.375 | | Etotal =55.114 grad(E)=0.263 E(BOND)=35.761 E(ANGL)=32.645 | | E(DIHE)=4.591 E(IMPR)=13.471 E(VDW )=27.413 E(ELEC)=50.780 | | E(HARM)=0.000 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=2.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4660.007 E(kin)=5518.055 temperature=377.412 | | Etotal =-10178.062 grad(E)=30.294 E(BOND)=1863.475 E(ANGL)=1553.110 | | E(DIHE)=2267.091 E(IMPR)=353.231 E(VDW )=416.853 E(ELEC)=-16667.581 | | E(HARM)=0.000 E(CDIH)=13.616 E(NCS )=0.000 E(NOE )=22.144 | | 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 100 steps ----------------------- | E(kin)+E(total)=152.049 E(kin)=46.524 temperature=3.182 | | Etotal =133.677 grad(E)=0.329 E(BOND)=46.187 E(ANGL)=40.257 | | E(DIHE)=5.861 E(IMPR)=27.111 E(VDW )=29.975 E(ELEC)=84.387 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=3.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4928.845 E(kin)=5508.273 temperature=376.743 | | Etotal =-10437.117 grad(E)=29.916 E(BOND)=1857.314 E(ANGL)=1510.168 | | E(DIHE)=2266.565 E(IMPR)=331.713 E(VDW )=551.615 E(ELEC)=-16998.870 | | E(HARM)=0.000 E(CDIH)=13.122 E(NCS )=0.000 E(NOE )=31.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4895.080 E(kin)=5492.606 temperature=375.672 | | Etotal =-10387.686 grad(E)=29.999 E(BOND)=1838.829 E(ANGL)=1512.388 | | E(DIHE)=2268.423 E(IMPR)=334.043 E(VDW )=489.636 E(ELEC)=-16863.134 | | E(HARM)=0.000 E(CDIH)=9.480 E(NCS )=0.000 E(NOE )=22.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.865 E(kin)=30.361 temperature=2.077 | | Etotal =30.572 grad(E)=0.206 E(BOND)=27.609 E(ANGL)=33.104 | | E(DIHE)=4.286 E(IMPR)=9.910 E(VDW )=26.600 E(ELEC)=50.827 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=2.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4738.365 E(kin)=5509.572 temperature=376.832 | | Etotal =-10247.937 grad(E)=30.196 E(BOND)=1855.260 E(ANGL)=1539.536 | | E(DIHE)=2267.535 E(IMPR)=346.835 E(VDW )=441.114 E(ELEC)=-16732.765 | | E(HARM)=0.000 E(CDIH)=12.237 E(NCS )=0.000 E(NOE )=22.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.632 E(kin)=43.522 temperature=2.977 | | Etotal =148.289 grad(E)=0.325 E(BOND)=42.558 E(ANGL)=42.593 | | E(DIHE)=5.424 E(IMPR)=24.588 E(VDW )=44.856 E(ELEC)=118.771 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=3.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5049.262 E(kin)=5579.592 temperature=381.621 | | Etotal =-10628.855 grad(E)=29.482 E(BOND)=1813.972 E(ANGL)=1476.266 | | E(DIHE)=2246.312 E(IMPR)=352.411 E(VDW )=500.461 E(ELEC)=-17052.297 | | E(HARM)=0.000 E(CDIH)=9.269 E(NCS )=0.000 E(NOE )=24.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4981.338 E(kin)=5499.300 temperature=376.130 | | Etotal =-10480.637 grad(E)=29.888 E(BOND)=1836.120 E(ANGL)=1508.942 | | E(DIHE)=2255.607 E(IMPR)=332.491 E(VDW )=489.818 E(ELEC)=-16938.389 | | E(HARM)=0.000 E(CDIH)=10.162 E(NCS )=0.000 E(NOE )=24.611 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.600 E(kin)=28.475 temperature=1.948 | | Etotal =46.269 grad(E)=0.233 E(BOND)=28.573 E(ANGL)=23.223 | | E(DIHE)=8.067 E(IMPR)=12.970 E(VDW )=33.053 E(ELEC)=39.896 | | E(HARM)=0.000 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=4.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4799.108 E(kin)=5507.004 temperature=376.657 | | Etotal =-10306.112 grad(E)=30.119 E(BOND)=1850.475 E(ANGL)=1531.887 | | E(DIHE)=2264.553 E(IMPR)=343.249 E(VDW )=453.290 E(ELEC)=-16784.171 | | E(HARM)=0.000 E(CDIH)=11.718 E(NCS )=0.000 E(NOE )=22.886 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.200 E(kin)=40.535 temperature=2.772 | | Etotal =164.865 grad(E)=0.332 E(BOND)=40.388 E(ANGL)=40.877 | | E(DIHE)=8.063 E(IMPR)=23.110 E(VDW )=47.190 E(ELEC)=137.497 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=3.932 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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 4905 SELRPN: 849 atoms have been selected out of 4905 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 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/ps] : 0.01255 -0.04701 -0.00121 ang. mom. [amu A/ps] : 75262.89471 213437.41840 -83837.92477 kin. ener. [Kcal/mol] : 0.69428 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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)=-5324.339 E(kin)=5146.872 temperature=352.025 | | Etotal =-10471.211 grad(E)=29.495 E(BOND)=1783.697 E(ANGL)=1523.221 | | E(DIHE)=2246.312 E(IMPR)=493.375 E(VDW )=500.461 E(ELEC)=-17052.297 | | E(HARM)=0.000 E(CDIH)=9.269 E(NCS )=0.000 E(NOE )=24.751 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5522.995 E(kin)=5126.197 temperature=350.611 | | Etotal =-10649.192 grad(E)=29.290 E(BOND)=1793.762 E(ANGL)=1432.332 | | E(DIHE)=2268.355 E(IMPR)=336.048 E(VDW )=516.402 E(ELEC)=-17024.565 | | E(HARM)=0.000 E(CDIH)=9.774 E(NCS )=0.000 E(NOE )=18.701 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5476.182 E(kin)=5141.899 temperature=351.685 | | Etotal =-10618.081 grad(E)=29.240 E(BOND)=1755.667 E(ANGL)=1477.503 | | E(DIHE)=2265.246 E(IMPR)=365.342 E(VDW )=503.164 E(ELEC)=-17021.924 | | E(HARM)=0.000 E(CDIH)=10.260 E(NCS )=0.000 E(NOE )=26.660 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.622 E(kin)=47.227 temperature=3.230 | | Etotal =67.341 grad(E)=0.274 E(BOND)=46.048 E(ANGL)=25.681 | | E(DIHE)=6.412 E(IMPR)=42.365 E(VDW )=11.127 E(ELEC)=23.395 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=5.288 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5648.000 E(kin)=5071.088 temperature=346.842 | | Etotal =-10719.088 grad(E)=29.509 E(BOND)=1816.118 E(ANGL)=1443.490 | | E(DIHE)=2251.700 E(IMPR)=368.582 E(VDW )=462.705 E(ELEC)=-17086.500 | | E(HARM)=0.000 E(CDIH)=7.107 E(NCS )=0.000 E(NOE )=17.711 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5563.524 E(kin)=5131.038 temperature=350.942 | | Etotal =-10694.563 grad(E)=29.169 E(BOND)=1750.837 E(ANGL)=1448.162 | | E(DIHE)=2264.048 E(IMPR)=354.355 E(VDW )=491.259 E(ELEC)=-17037.335 | | E(HARM)=0.000 E(CDIH)=10.282 E(NCS )=0.000 E(NOE )=23.828 | | 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)=49.175 E(kin)=46.026 temperature=3.148 | | Etotal =68.686 grad(E)=0.254 E(BOND)=40.351 E(ANGL)=32.164 | | E(DIHE)=9.192 E(IMPR)=14.562 E(VDW )=13.979 E(ELEC)=45.275 | | E(HARM)=0.000 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=5.223 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5519.853 E(kin)=5136.468 temperature=351.313 | | Etotal =-10656.322 grad(E)=29.205 E(BOND)=1753.252 E(ANGL)=1462.833 | | E(DIHE)=2264.647 E(IMPR)=359.849 E(VDW )=497.211 E(ELEC)=-17029.629 | | E(HARM)=0.000 E(CDIH)=10.271 E(NCS )=0.000 E(NOE )=25.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=75.373 E(kin)=46.946 temperature=3.211 | | Etotal =78.030 grad(E)=0.267 E(BOND)=43.360 E(ANGL)=32.592 | | E(DIHE)=7.948 E(IMPR)=32.149 E(VDW )=13.966 E(ELEC)=36.850 | | E(HARM)=0.000 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=5.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5698.861 E(kin)=5104.908 temperature=349.155 | | Etotal =-10803.769 grad(E)=29.246 E(BOND)=1756.515 E(ANGL)=1444.278 | | E(DIHE)=2265.193 E(IMPR)=329.614 E(VDW )=503.075 E(ELEC)=-17145.003 | | E(HARM)=0.000 E(CDIH)=17.074 E(NCS )=0.000 E(NOE )=25.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5669.691 E(kin)=5125.446 temperature=350.559 | | Etotal =-10795.137 grad(E)=29.040 E(BOND)=1751.091 E(ANGL)=1464.950 | | E(DIHE)=2263.034 E(IMPR)=333.837 E(VDW )=466.317 E(ELEC)=-17107.754 | | E(HARM)=0.000 E(CDIH)=10.709 E(NCS )=0.000 E(NOE )=22.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.446 E(kin)=45.143 temperature=3.088 | | Etotal =54.167 grad(E)=0.397 E(BOND)=45.579 E(ANGL)=26.247 | | E(DIHE)=7.112 E(IMPR)=15.838 E(VDW )=17.332 E(ELEC)=30.150 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=2.709 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5569.799 E(kin)=5132.794 temperature=351.062 | | Etotal =-10702.593 grad(E)=29.150 E(BOND)=1752.532 E(ANGL)=1463.539 | | E(DIHE)=2264.109 E(IMPR)=351.178 E(VDW )=486.913 E(ELEC)=-17055.671 | | E(HARM)=0.000 E(CDIH)=10.417 E(NCS )=0.000 E(NOE )=24.389 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=95.213 E(kin)=46.643 temperature=3.190 | | Etotal =96.536 grad(E)=0.326 E(BOND)=44.124 E(ANGL)=30.640 | | E(DIHE)=7.717 E(IMPR)=30.381 E(VDW )=21.030 E(ELEC)=50.642 | | E(HARM)=0.000 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=4.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5709.246 E(kin)=5097.126 temperature=348.623 | | Etotal =-10806.372 grad(E)=29.311 E(BOND)=1808.479 E(ANGL)=1442.311 | | E(DIHE)=2274.967 E(IMPR)=340.297 E(VDW )=477.574 E(ELEC)=-17185.659 | | E(HARM)=0.000 E(CDIH)=14.469 E(NCS )=0.000 E(NOE )=21.190 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5722.168 E(kin)=5118.036 temperature=350.053 | | Etotal =-10840.204 grad(E)=28.969 E(BOND)=1743.732 E(ANGL)=1442.460 | | E(DIHE)=2271.964 E(IMPR)=327.306 E(VDW )=468.036 E(ELEC)=-17128.940 | | E(HARM)=0.000 E(CDIH)=11.939 E(NCS )=0.000 E(NOE )=23.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.056 E(kin)=35.238 temperature=2.410 | | Etotal =36.282 grad(E)=0.240 E(BOND)=40.038 E(ANGL)=28.814 | | E(DIHE)=10.223 E(IMPR)=18.958 E(VDW )=26.115 E(ELEC)=31.329 | | E(HARM)=0.000 E(CDIH)=2.623 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5607.891 E(kin)=5129.105 temperature=350.810 | | Etotal =-10736.996 grad(E)=29.104 E(BOND)=1750.332 E(ANGL)=1458.269 | | E(DIHE)=2266.073 E(IMPR)=345.210 E(VDW )=482.194 E(ELEC)=-17073.988 | | E(HARM)=0.000 E(CDIH)=10.798 E(NCS )=0.000 E(NOE )=24.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.872 E(kin)=44.530 temperature=3.046 | | Etotal =104.255 grad(E)=0.316 E(BOND)=43.307 E(ANGL)=31.543 | | E(DIHE)=9.075 E(IMPR)=29.816 E(VDW )=23.854 E(ELEC)=56.351 | | E(HARM)=0.000 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=4.822 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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 4905 SELRPN: 849 atoms have been selected out of 4905 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 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/ps] : -0.02284 -0.02384 -0.03719 ang. mom. [amu A/ps] :-184771.26796 116007.15383-141014.77502 kin. ener. [Kcal/mol] : 0.72483 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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)=-5876.647 E(kin)=4779.748 temperature=326.915 | | Etotal =-10656.394 grad(E)=29.382 E(BOND)=1776.728 E(ANGL)=1487.921 | | E(DIHE)=2274.967 E(IMPR)=476.415 E(VDW )=477.574 E(ELEC)=-17185.659 | | E(HARM)=0.000 E(CDIH)=14.469 E(NCS )=0.000 E(NOE )=21.190 | | 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 599721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6399.089 E(kin)=4792.443 temperature=327.783 | | Etotal =-11191.532 grad(E)=28.230 E(BOND)=1665.596 E(ANGL)=1381.922 | | E(DIHE)=2273.507 E(IMPR)=307.596 E(VDW )=470.470 E(ELEC)=-17332.026 | | E(HARM)=0.000 E(CDIH)=15.280 E(NCS )=0.000 E(NOE )=26.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6200.531 E(kin)=4816.036 temperature=329.397 | | Etotal =-11016.567 grad(E)=28.468 E(BOND)=1696.224 E(ANGL)=1413.452 | | E(DIHE)=2271.926 E(IMPR)=348.521 E(VDW )=411.553 E(ELEC)=-17196.223 | | E(HARM)=0.000 E(CDIH)=12.398 E(NCS )=0.000 E(NOE )=25.582 | | 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)=159.947 E(kin)=41.833 temperature=2.861 | | Etotal =138.336 grad(E)=0.323 E(BOND)=27.218 E(ANGL)=36.742 | | E(DIHE)=6.156 E(IMPR)=33.700 E(VDW )=41.905 E(ELEC)=54.483 | | E(HARM)=0.000 E(CDIH)=2.755 E(NCS )=0.000 E(NOE )=3.442 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6570.342 E(kin)=4819.371 temperature=329.625 | | Etotal =-11389.714 grad(E)=27.686 E(BOND)=1640.736 E(ANGL)=1348.259 | | E(DIHE)=2282.118 E(IMPR)=325.020 E(VDW )=636.252 E(ELEC)=-17650.044 | | E(HARM)=0.000 E(CDIH)=11.323 E(NCS )=0.000 E(NOE )=16.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6485.910 E(kin)=4773.138 temperature=326.463 | | Etotal =-11259.048 grad(E)=28.059 E(BOND)=1670.522 E(ANGL)=1356.483 | | E(DIHE)=2278.003 E(IMPR)=321.147 E(VDW )=598.408 E(ELEC)=-17518.133 | | E(HARM)=0.000 E(CDIH)=13.112 E(NCS )=0.000 E(NOE )=21.409 | | 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)=42.689 E(kin)=33.028 temperature=2.259 | | Etotal =57.450 grad(E)=0.347 E(BOND)=29.380 E(ANGL)=22.800 | | E(DIHE)=5.911 E(IMPR)=8.516 E(VDW )=58.160 E(ELEC)=99.223 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=3.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6343.221 E(kin)=4794.587 temperature=327.930 | | Etotal =-11137.807 grad(E)=28.264 E(BOND)=1683.373 E(ANGL)=1384.968 | | E(DIHE)=2274.964 E(IMPR)=334.834 E(VDW )=504.981 E(ELEC)=-17357.178 | | E(HARM)=0.000 E(CDIH)=12.755 E(NCS )=0.000 E(NOE )=23.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.561 E(kin)=43.364 temperature=2.966 | | Etotal =160.991 grad(E)=0.393 E(BOND)=31.099 E(ANGL)=41.788 | | E(DIHE)=6.757 E(IMPR)=28.133 E(VDW )=106.293 E(ELEC)=179.759 | | E(HARM)=0.000 E(CDIH)=3.102 E(NCS )=0.000 E(NOE )=4.103 | | 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 601878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6715.611 E(kin)=4795.340 temperature=327.982 | | Etotal =-11510.951 grad(E)=27.722 E(BOND)=1659.411 E(ANGL)=1328.841 | | E(DIHE)=2274.789 E(IMPR)=254.666 E(VDW )=619.578 E(ELEC)=-17681.510 | | E(HARM)=0.000 E(CDIH)=12.995 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6663.869 E(kin)=4769.379 temperature=326.206 | | Etotal =-11433.248 grad(E)=27.749 E(BOND)=1642.893 E(ANGL)=1319.568 | | E(DIHE)=2281.580 E(IMPR)=303.207 E(VDW )=601.775 E(ELEC)=-17615.850 | | E(HARM)=0.000 E(CDIH)=9.858 E(NCS )=0.000 E(NOE )=23.721 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.739 E(kin)=26.264 temperature=1.796 | | Etotal =34.918 grad(E)=0.204 E(BOND)=29.644 E(ANGL)=20.636 | | E(DIHE)=7.845 E(IMPR)=17.525 E(VDW )=10.990 E(ELEC)=29.236 | | E(HARM)=0.000 E(CDIH)=2.492 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)=-6450.103 E(kin)=4786.184 temperature=327.355 | | Etotal =-11236.287 grad(E)=28.092 E(BOND)=1669.880 E(ANGL)=1363.168 | | E(DIHE)=2277.170 E(IMPR)=324.292 E(VDW )=537.245 E(ELEC)=-17443.402 | | E(HARM)=0.000 E(CDIH)=11.789 E(NCS )=0.000 E(NOE )=23.571 | | 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)=214.225 E(kin)=40.309 temperature=2.757 | | Etotal =192.566 grad(E)=0.419 E(BOND)=36.081 E(ANGL)=47.504 | | E(DIHE)=7.789 E(IMPR)=29.194 E(VDW )=98.257 E(ELEC)=191.563 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=4.286 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6831.724 E(kin)=4802.621 temperature=328.480 | | Etotal =-11634.345 grad(E)=27.066 E(BOND)=1627.692 E(ANGL)=1294.544 | | E(DIHE)=2274.991 E(IMPR)=304.242 E(VDW )=611.338 E(ELEC)=-17781.399 | | E(HARM)=0.000 E(CDIH)=9.343 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6776.358 E(kin)=4764.986 temperature=325.906 | | Etotal =-11541.344 grad(E)=27.592 E(BOND)=1636.215 E(ANGL)=1301.676 | | E(DIHE)=2273.245 E(IMPR)=310.349 E(VDW )=632.745 E(ELEC)=-17728.485 | | E(HARM)=0.000 E(CDIH)=11.006 E(NCS )=0.000 E(NOE )=21.904 | | 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)=25.117 E(kin)=24.384 temperature=1.668 | | Etotal =36.203 grad(E)=0.260 E(BOND)=24.543 E(ANGL)=24.172 | | E(DIHE)=5.055 E(IMPR)=17.847 E(VDW )=19.867 E(ELEC)=45.846 | | E(HARM)=0.000 E(CDIH)=3.425 E(NCS )=0.000 E(NOE )=2.196 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6531.667 E(kin)=4780.885 temperature=326.993 | | Etotal =-11312.552 grad(E)=27.967 E(BOND)=1661.464 E(ANGL)=1347.795 | | E(DIHE)=2276.189 E(IMPR)=320.806 E(VDW )=561.120 E(ELEC)=-17514.672 | | E(HARM)=0.000 E(CDIH)=11.593 E(NCS )=0.000 E(NOE )=23.154 | | 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 200 steps ----------------------- | E(kin)+E(total)=233.527 E(kin)=38.099 temperature=2.606 | | Etotal =213.513 grad(E)=0.442 E(BOND)=36.599 E(ANGL)=50.473 | | E(DIHE)=7.401 E(IMPR)=27.483 E(VDW )=95.129 E(ELEC)=208.053 | | E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=3.937 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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 4905 SELRPN: 849 atoms have been selected out of 4905 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 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/ps] : 0.03013 0.00833 -0.01605 ang. mom. [amu A/ps] :-129665.97459 125306.14375 -14526.44214 kin. ener. [Kcal/mol] : 0.36191 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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)=-7191.698 E(kin)=4309.583 temperature=294.758 | | Etotal =-11501.281 grad(E)=27.246 E(BOND)=1600.712 E(ANGL)=1336.034 | | E(DIHE)=2274.991 E(IMPR)=422.796 E(VDW )=611.338 E(ELEC)=-17781.399 | | E(HARM)=0.000 E(CDIH)=9.343 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 | ------------------------------------------------------------------------------- NBONDS: found 604959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7449.473 E(kin)=4410.028 temperature=301.628 | | Etotal =-11859.501 grad(E)=26.909 E(BOND)=1579.144 E(ANGL)=1284.940 | | E(DIHE)=2263.192 E(IMPR)=275.694 E(VDW )=569.219 E(ELEC)=-17866.952 | | E(HARM)=0.000 E(CDIH)=15.858 E(NCS )=0.000 E(NOE )=19.403 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7315.053 E(kin)=4420.790 temperature=302.364 | | Etotal =-11735.843 grad(E)=26.743 E(BOND)=1579.219 E(ANGL)=1269.328 | | E(DIHE)=2279.280 E(IMPR)=301.660 E(VDW )=609.026 E(ELEC)=-17807.727 | | E(HARM)=0.000 E(CDIH)=9.864 E(NCS )=0.000 E(NOE )=23.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.673 E(kin)=36.512 temperature=2.497 | | Etotal =101.809 grad(E)=0.342 E(BOND)=34.564 E(ANGL)=35.155 | | E(DIHE)=8.298 E(IMPR)=33.189 E(VDW )=24.539 E(ELEC)=36.563 | | E(HARM)=0.000 E(CDIH)=2.798 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 | ------------------------------------------------------------------------------- NBONDS: found 605192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7529.713 E(kin)=4402.625 temperature=301.122 | | Etotal =-11932.338 grad(E)=26.373 E(BOND)=1626.093 E(ANGL)=1241.344 | | E(DIHE)=2255.733 E(IMPR)=270.949 E(VDW )=697.239 E(ELEC)=-18059.377 | | E(HARM)=0.000 E(CDIH)=7.242 E(NCS )=0.000 E(NOE )=28.439 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7483.750 E(kin)=4394.971 temperature=300.598 | | Etotal =-11878.721 grad(E)=26.508 E(BOND)=1562.774 E(ANGL)=1236.259 | | E(DIHE)=2273.111 E(IMPR)=279.019 E(VDW )=612.134 E(ELEC)=-17876.853 | | E(HARM)=0.000 E(CDIH)=10.403 E(NCS )=0.000 E(NOE )=24.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.369 E(kin)=30.307 temperature=2.073 | | Etotal =36.017 grad(E)=0.166 E(BOND)=31.640 E(ANGL)=20.402 | | E(DIHE)=8.737 E(IMPR)=13.524 E(VDW )=44.501 E(ELEC)=82.040 | | E(HARM)=0.000 E(CDIH)=2.632 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 100 steps ----------------------------- | E(kin)+E(total)=-7399.401 E(kin)=4407.881 temperature=301.481 | | Etotal =-11807.282 grad(E)=26.626 E(BOND)=1570.997 E(ANGL)=1252.794 | | E(DIHE)=2276.195 E(IMPR)=290.340 E(VDW )=610.580 E(ELEC)=-17842.290 | | E(HARM)=0.000 E(CDIH)=10.133 E(NCS )=0.000 E(NOE )=23.969 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=108.383 E(kin)=35.951 temperature=2.459 | | Etotal =104.569 grad(E)=0.293 E(BOND)=34.139 E(ANGL)=33.158 | | E(DIHE)=9.061 E(IMPR)=27.755 E(VDW )=35.968 E(ELEC)=72.307 | | E(HARM)=0.000 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=4.455 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 606867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7692.810 E(kin)=4416.198 temperature=302.050 | | Etotal =-12109.008 grad(E)=26.034 E(BOND)=1543.763 E(ANGL)=1206.926 | | E(DIHE)=2275.674 E(IMPR)=268.032 E(VDW )=751.175 E(ELEC)=-18190.885 | | E(HARM)=0.000 E(CDIH)=12.059 E(NCS )=0.000 E(NOE )=24.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7620.213 E(kin)=4406.399 temperature=301.380 | | Etotal =-12026.612 grad(E)=26.291 E(BOND)=1560.843 E(ANGL)=1234.808 | | E(DIHE)=2263.349 E(IMPR)=266.195 E(VDW )=733.737 E(ELEC)=-18119.892 | | E(HARM)=0.000 E(CDIH)=11.119 E(NCS )=0.000 E(NOE )=23.228 | | 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 50 steps ----------------------- | E(kin)+E(total)=51.563 E(kin)=28.071 temperature=1.920 | | Etotal =54.934 grad(E)=0.156 E(BOND)=29.403 E(ANGL)=19.820 | | E(DIHE)=7.077 E(IMPR)=10.441 E(VDW )=14.131 E(ELEC)=52.081 | | E(HARM)=0.000 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=1.983 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7473.005 E(kin)=4407.387 temperature=301.447 | | Etotal =-11880.392 grad(E)=26.514 E(BOND)=1567.612 E(ANGL)=1246.799 | | E(DIHE)=2271.913 E(IMPR)=282.291 E(VDW )=651.632 E(ELEC)=-17934.824 | | E(HARM)=0.000 E(CDIH)=10.462 E(NCS )=0.000 E(NOE )=23.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.831 E(kin)=33.538 temperature=2.294 | | Etotal =137.789 grad(E)=0.300 E(BOND)=32.986 E(ANGL)=30.591 | | E(DIHE)=10.397 E(IMPR)=26.066 E(VDW )=65.572 E(ELEC)=146.679 | | E(HARM)=0.000 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=3.829 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 608197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7672.280 E(kin)=4393.852 temperature=300.521 | | Etotal =-12066.132 grad(E)=26.524 E(BOND)=1560.945 E(ANGL)=1215.558 | | E(DIHE)=2288.314 E(IMPR)=299.347 E(VDW )=681.939 E(ELEC)=-18143.716 | | E(HARM)=0.000 E(CDIH)=7.027 E(NCS )=0.000 E(NOE )=24.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7648.731 E(kin)=4384.354 temperature=299.872 | | Etotal =-12033.085 grad(E)=26.203 E(BOND)=1542.012 E(ANGL)=1224.809 | | E(DIHE)=2283.529 E(IMPR)=285.012 E(VDW )=706.892 E(ELEC)=-18109.695 | | E(HARM)=0.000 E(CDIH)=9.155 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.314 E(kin)=36.232 temperature=2.478 | | Etotal =44.745 grad(E)=0.265 E(BOND)=33.781 E(ANGL)=23.488 | | E(DIHE)=8.457 E(IMPR)=13.777 E(VDW )=38.304 E(ELEC)=59.740 | | E(HARM)=0.000 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=4.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7516.937 E(kin)=4401.628 temperature=301.053 | | Etotal =-11918.565 grad(E)=26.436 E(BOND)=1561.212 E(ANGL)=1241.301 | | E(DIHE)=2274.817 E(IMPR)=282.971 E(VDW )=665.447 E(ELEC)=-17978.542 | | E(HARM)=0.000 E(CDIH)=10.135 E(NCS )=0.000 E(NOE )=24.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.929 E(kin)=35.654 temperature=2.439 | | Etotal =138.245 grad(E)=0.322 E(BOND)=34.989 E(ANGL)=30.503 | | E(DIHE)=11.147 E(IMPR)=23.631 E(VDW )=64.530 E(ELEC)=150.871 | | E(HARM)=0.000 E(CDIH)=2.634 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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 4905 SELRPN: 849 atoms have been selected out of 4905 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 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/ps] : 0.03857 0.05497 0.01586 ang. mom. [amu A/ps] : -67254.29885 -53704.61523 12336.23627 kin. ener. [Kcal/mol] : 1.39523 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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)=-7924.862 E(kin)=4034.485 temperature=275.942 | | Etotal =-11959.347 grad(E)=26.867 E(BOND)=1534.907 E(ANGL)=1257.420 | | E(DIHE)=2288.314 E(IMPR)=390.308 E(VDW )=681.939 E(ELEC)=-18143.716 | | E(HARM)=0.000 E(CDIH)=7.027 E(NCS )=0.000 E(NOE )=24.455 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8357.328 E(kin)=4016.755 temperature=274.730 | | Etotal =-12374.083 grad(E)=26.108 E(BOND)=1570.073 E(ANGL)=1159.285 | | E(DIHE)=2274.276 E(IMPR)=285.837 E(VDW )=715.739 E(ELEC)=-18414.633 | | E(HARM)=0.000 E(CDIH)=12.552 E(NCS )=0.000 E(NOE )=22.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8209.531 E(kin)=4073.050 temperature=278.580 | | Etotal =-12282.581 grad(E)=26.154 E(BOND)=1528.250 E(ANGL)=1190.913 | | E(DIHE)=2277.671 E(IMPR)=279.706 E(VDW )=672.885 E(ELEC)=-18265.237 | | E(HARM)=0.000 E(CDIH)=9.777 E(NCS )=0.000 E(NOE )=23.453 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.270 E(kin)=42.951 temperature=2.938 | | Etotal =103.674 grad(E)=0.335 E(BOND)=29.950 E(ANGL)=29.023 | | E(DIHE)=5.039 E(IMPR)=22.163 E(VDW )=23.532 E(ELEC)=71.028 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=3.823 | | 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 610264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8422.686 E(kin)=3998.805 temperature=273.502 | | Etotal =-12421.491 grad(E)=25.840 E(BOND)=1555.835 E(ANGL)=1176.012 | | E(DIHE)=2277.309 E(IMPR)=280.841 E(VDW )=795.306 E(ELEC)=-18536.889 | | E(HARM)=0.000 E(CDIH)=10.748 E(NCS )=0.000 E(NOE )=19.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8400.075 E(kin)=4028.177 temperature=275.511 | | Etotal =-12428.252 grad(E)=25.878 E(BOND)=1513.159 E(ANGL)=1160.548 | | E(DIHE)=2276.330 E(IMPR)=274.223 E(VDW )=753.703 E(ELEC)=-18440.635 | | E(HARM)=0.000 E(CDIH)=9.218 E(NCS )=0.000 E(NOE )=25.201 | | 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)=22.205 E(kin)=22.869 temperature=1.564 | | Etotal =27.988 grad(E)=0.209 E(BOND)=30.643 E(ANGL)=21.417 | | E(DIHE)=6.116 E(IMPR)=10.356 E(VDW )=36.675 E(ELEC)=60.222 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=3.739 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8304.803 E(kin)=4050.614 temperature=277.045 | | Etotal =-12355.417 grad(E)=26.016 E(BOND)=1520.705 E(ANGL)=1175.731 | | E(DIHE)=2277.001 E(IMPR)=276.965 E(VDW )=713.294 E(ELEC)=-18352.936 | | E(HARM)=0.000 E(CDIH)=9.497 E(NCS )=0.000 E(NOE )=24.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.448 E(kin)=41.076 temperature=2.809 | | Etotal =105.218 grad(E)=0.311 E(BOND)=31.223 E(ANGL)=29.682 | | E(DIHE)=5.643 E(IMPR)=17.514 E(VDW )=50.817 E(ELEC)=109.667 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=3.881 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8625.517 E(kin)=4011.812 temperature=274.392 | | Etotal =-12637.329 grad(E)=25.480 E(BOND)=1524.166 E(ANGL)=1112.375 | | E(DIHE)=2260.282 E(IMPR)=260.497 E(VDW )=895.414 E(ELEC)=-18725.665 | | E(HARM)=0.000 E(CDIH)=11.612 E(NCS )=0.000 E(NOE )=23.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8526.854 E(kin)=4045.780 temperature=276.715 | | Etotal =-12572.635 grad(E)=25.695 E(BOND)=1504.247 E(ANGL)=1149.469 | | E(DIHE)=2266.215 E(IMPR)=273.157 E(VDW )=869.459 E(ELEC)=-18667.774 | | E(HARM)=0.000 E(CDIH)=9.896 E(NCS )=0.000 E(NOE )=22.697 | | 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)=72.427 E(kin)=22.215 temperature=1.519 | | Etotal =71.289 grad(E)=0.165 E(BOND)=29.676 E(ANGL)=25.414 | | E(DIHE)=4.941 E(IMPR)=10.660 E(VDW )=33.030 E(ELEC)=76.664 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=4.159 | | E(COUP)=0.000 E(CARB)=0.000 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)=-8378.820 E(kin)=4049.002 temperature=276.935 | | Etotal =-12427.823 grad(E)=25.909 E(BOND)=1515.219 E(ANGL)=1166.977 | | E(DIHE)=2273.406 E(IMPR)=275.695 E(VDW )=765.349 E(ELEC)=-18457.882 | | E(HARM)=0.000 E(CDIH)=9.630 E(NCS )=0.000 E(NOE )=23.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.773 E(kin)=35.980 temperature=2.461 | | Etotal =139.856 grad(E)=0.311 E(BOND)=31.681 E(ANGL)=30.918 | | E(DIHE)=7.431 E(IMPR)=15.671 E(VDW )=86.629 E(ELEC)=178.898 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=4.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8616.422 E(kin)=4025.837 temperature=275.351 | | Etotal =-12642.259 grad(E)=25.562 E(BOND)=1526.324 E(ANGL)=1127.299 | | E(DIHE)=2256.269 E(IMPR)=293.709 E(VDW )=813.689 E(ELEC)=-18688.180 | | E(HARM)=0.000 E(CDIH)=7.825 E(NCS )=0.000 E(NOE )=20.808 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8622.259 E(kin)=4020.020 temperature=274.953 | | Etotal =-12642.278 grad(E)=25.538 E(BOND)=1492.971 E(ANGL)=1131.402 | | E(DIHE)=2264.841 E(IMPR)=278.851 E(VDW )=818.952 E(ELEC)=-18661.982 | | E(HARM)=0.000 E(CDIH)=9.923 E(NCS )=0.000 E(NOE )=22.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.924 E(kin)=31.619 temperature=2.163 | | Etotal =32.088 grad(E)=0.149 E(BOND)=27.554 E(ANGL)=17.855 | | E(DIHE)=7.633 E(IMPR)=9.288 E(VDW )=31.129 E(ELEC)=28.495 | | E(HARM)=0.000 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=2.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8439.680 E(kin)=4041.757 temperature=276.440 | | Etotal =-12481.436 grad(E)=25.816 E(BOND)=1509.657 E(ANGL)=1158.083 | | E(DIHE)=2271.264 E(IMPR)=276.484 E(VDW )=778.750 E(ELEC)=-18508.907 | | E(HARM)=0.000 E(CDIH)=9.704 E(NCS )=0.000 E(NOE )=23.529 | | 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 200 steps ----------------------- | E(kin)+E(total)=172.071 E(kin)=37.126 temperature=2.539 | | Etotal =153.462 grad(E)=0.322 E(BOND)=32.177 E(ANGL)=32.155 | | E(DIHE)=8.351 E(IMPR)=14.409 E(VDW )=80.059 E(ELEC)=178.933 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=3.811 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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 4905 SELRPN: 849 atoms have been selected out of 4905 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 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/ps] : -0.01339 0.00099 0.00551 ang. mom. [amu A/ps] :-108408.06962 173842.71379 125223.73691 kin. ener. [Kcal/mol] : 0.06172 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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)=-8858.543 E(kin)=3681.856 temperature=251.824 | | Etotal =-12540.400 grad(E)=26.029 E(BOND)=1502.074 E(ANGL)=1165.335 | | E(DIHE)=2256.269 E(IMPR)=381.782 E(VDW )=813.689 E(ELEC)=-18688.180 | | E(HARM)=0.000 E(CDIH)=7.825 E(NCS )=0.000 E(NOE )=20.808 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9298.369 E(kin)=3679.847 temperature=251.686 | | Etotal =-12978.215 grad(E)=24.940 E(BOND)=1446.867 E(ANGL)=1062.209 | | E(DIHE)=2277.656 E(IMPR)=269.123 E(VDW )=840.500 E(ELEC)=-18902.552 | | E(HARM)=0.000 E(CDIH)=6.473 E(NCS )=0.000 E(NOE )=21.508 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9134.370 E(kin)=3708.954 temperature=253.677 | | Etotal =-12843.323 grad(E)=25.267 E(BOND)=1450.473 E(ANGL)=1105.220 | | E(DIHE)=2277.702 E(IMPR)=281.555 E(VDW )=789.116 E(ELEC)=-18777.575 | | E(HARM)=0.000 E(CDIH)=7.347 E(NCS )=0.000 E(NOE )=22.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.675 E(kin)=30.817 temperature=2.108 | | Etotal =111.482 grad(E)=0.281 E(BOND)=31.569 E(ANGL)=28.473 | | E(DIHE)=10.298 E(IMPR)=19.851 E(VDW )=31.983 E(ELEC)=76.756 | | E(HARM)=0.000 E(CDIH)=1.591 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 613151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9356.000 E(kin)=3683.888 temperature=251.963 | | Etotal =-13039.888 grad(E)=24.723 E(BOND)=1464.407 E(ANGL)=1080.323 | | E(DIHE)=2265.748 E(IMPR)=265.520 E(VDW )=796.313 E(ELEC)=-18939.781 | | E(HARM)=0.000 E(CDIH)=6.637 E(NCS )=0.000 E(NOE )=20.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9328.264 E(kin)=3661.743 temperature=250.448 | | Etotal =-12990.007 grad(E)=24.947 E(BOND)=1432.565 E(ANGL)=1076.696 | | E(DIHE)=2281.924 E(IMPR)=254.380 E(VDW )=843.594 E(ELEC)=-18910.591 | | E(HARM)=0.000 E(CDIH)=9.732 E(NCS )=0.000 E(NOE )=21.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.227 E(kin)=19.874 temperature=1.359 | | Etotal =26.505 grad(E)=0.153 E(BOND)=28.331 E(ANGL)=16.557 | | E(DIHE)=6.372 E(IMPR)=10.264 E(VDW )=20.193 E(ELEC)=27.496 | | E(HARM)=0.000 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=2.286 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9231.317 E(kin)=3685.348 temperature=252.063 | | Etotal =-12916.665 grad(E)=25.107 E(BOND)=1441.519 E(ANGL)=1090.958 | | E(DIHE)=2279.813 E(IMPR)=267.967 E(VDW )=816.355 E(ELEC)=-18844.083 | | E(HARM)=0.000 E(CDIH)=8.539 E(NCS )=0.000 E(NOE )=22.266 | | 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 100 steps ----------------------- | E(kin)+E(total)=136.013 E(kin)=35.065 temperature=2.398 | | Etotal =109.290 grad(E)=0.277 E(BOND)=31.302 E(ANGL)=27.310 | | E(DIHE)=8.819 E(IMPR)=20.841 E(VDW )=38.175 E(ELEC)=88.017 | | E(HARM)=0.000 E(CDIH)=2.254 E(NCS )=0.000 E(NOE )=2.980 | | 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 613845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9393.653 E(kin)=3663.567 temperature=250.573 | | Etotal =-13057.220 grad(E)=24.899 E(BOND)=1448.989 E(ANGL)=1076.051 | | E(DIHE)=2261.502 E(IMPR)=253.674 E(VDW )=809.023 E(ELEC)=-18933.993 | | E(HARM)=0.000 E(CDIH)=8.694 E(NCS )=0.000 E(NOE )=18.839 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9396.767 E(kin)=3659.963 temperature=250.326 | | Etotal =-13056.730 grad(E)=24.870 E(BOND)=1425.200 E(ANGL)=1065.152 | | E(DIHE)=2261.202 E(IMPR)=256.640 E(VDW )=815.816 E(ELEC)=-18914.244 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=24.948 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.480 E(kin)=26.417 temperature=1.807 | | Etotal =25.303 grad(E)=0.191 E(BOND)=29.744 E(ANGL)=18.405 | | E(DIHE)=6.981 E(IMPR)=8.488 E(VDW )=17.698 E(ELEC)=19.758 | | E(HARM)=0.000 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=4.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9286.467 E(kin)=3676.886 temperature=251.484 | | Etotal =-12963.354 grad(E)=25.028 E(BOND)=1436.079 E(ANGL)=1082.356 | | E(DIHE)=2273.609 E(IMPR)=264.192 E(VDW )=816.175 E(ELEC)=-18867.470 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=23.160 | | 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 150 steps ----------------------- | E(kin)+E(total)=136.000 E(kin)=34.576 temperature=2.365 | | Etotal =111.964 grad(E)=0.275 E(BOND)=31.738 E(ANGL)=27.534 | | E(DIHE)=12.044 E(IMPR)=18.496 E(VDW )=32.803 E(ELEC)=79.930 | | E(HARM)=0.000 E(CDIH)=2.313 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 615230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9467.703 E(kin)=3650.475 temperature=249.678 | | Etotal =-13118.178 grad(E)=24.690 E(BOND)=1433.483 E(ANGL)=1063.101 | | E(DIHE)=2273.702 E(IMPR)=269.627 E(VDW )=918.636 E(ELEC)=-19106.623 | | E(HARM)=0.000 E(CDIH)=7.494 E(NCS )=0.000 E(NOE )=22.403 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9438.018 E(kin)=3663.412 temperature=250.562 | | Etotal =-13101.429 grad(E)=24.836 E(BOND)=1420.282 E(ANGL)=1055.140 | | E(DIHE)=2268.722 E(IMPR)=255.070 E(VDW )=836.877 E(ELEC)=-18969.661 | | E(HARM)=0.000 E(CDIH)=9.171 E(NCS )=0.000 E(NOE )=22.970 | | 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)=36.696 E(kin)=26.642 temperature=1.822 | | Etotal =42.085 grad(E)=0.173 E(BOND)=30.842 E(ANGL)=15.234 | | E(DIHE)=4.924 E(IMPR)=8.763 E(VDW )=35.951 E(ELEC)=61.666 | | E(HARM)=0.000 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=3.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9324.355 E(kin)=3673.518 temperature=251.254 | | Etotal =-12997.872 grad(E)=24.980 E(BOND)=1432.130 E(ANGL)=1075.552 | | E(DIHE)=2272.387 E(IMPR)=261.911 E(VDW )=821.351 E(ELEC)=-18893.018 | | E(HARM)=0.000 E(CDIH)=8.701 E(NCS )=0.000 E(NOE )=23.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.070 E(kin)=33.288 temperature=2.277 | | Etotal =115.842 grad(E)=0.267 E(BOND)=32.250 E(ANGL)=27.668 | | E(DIHE)=10.924 E(IMPR)=17.069 E(VDW )=34.792 E(ELEC)=87.751 | | E(HARM)=0.000 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=3.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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 4905 SELRPN: 849 atoms have been selected out of 4905 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 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/ps] : 0.00654 -0.00914 -0.03296 ang. mom. [amu A/ps] : -43627.11112 -2684.57673 134854.25678 kin. ener. [Kcal/mol] : 0.35538 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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)=-9720.023 E(kin)=3302.634 temperature=225.887 | | Etotal =-13022.656 grad(E)=25.401 E(BOND)=1411.986 E(ANGL)=1099.700 | | E(DIHE)=2273.702 E(IMPR)=350.047 E(VDW )=918.636 E(ELEC)=-19106.623 | | E(HARM)=0.000 E(CDIH)=7.494 E(NCS )=0.000 E(NOE )=22.403 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10207.285 E(kin)=3324.000 temperature=227.348 | | Etotal =-13531.285 grad(E)=24.006 E(BOND)=1359.165 E(ANGL)=1004.154 | | E(DIHE)=2272.007 E(IMPR)=260.921 E(VDW )=920.023 E(ELEC)=-19377.687 | | E(HARM)=0.000 E(CDIH)=11.047 E(NCS )=0.000 E(NOE )=19.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10027.228 E(kin)=3349.606 temperature=229.099 | | Etotal =-13376.834 grad(E)=24.255 E(BOND)=1368.838 E(ANGL)=1011.159 | | E(DIHE)=2278.604 E(IMPR)=261.831 E(VDW )=881.071 E(ELEC)=-19209.916 | | E(HARM)=0.000 E(CDIH)=8.630 E(NCS )=0.000 E(NOE )=22.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.494 E(kin)=40.834 temperature=2.793 | | Etotal =126.857 grad(E)=0.378 E(BOND)=36.606 E(ANGL)=19.782 | | E(DIHE)=4.954 E(IMPR)=19.875 E(VDW )=22.848 E(ELEC)=79.188 | | E(HARM)=0.000 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=1.043 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10283.549 E(kin)=3295.603 temperature=225.406 | | Etotal =-13579.152 grad(E)=23.422 E(BOND)=1376.182 E(ANGL)=1002.044 | | E(DIHE)=2272.809 E(IMPR)=234.412 E(VDW )=916.094 E(ELEC)=-19411.691 | | E(HARM)=0.000 E(CDIH)=9.546 E(NCS )=0.000 E(NOE )=21.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10256.415 E(kin)=3297.165 temperature=225.513 | | Etotal =-13553.580 grad(E)=23.816 E(BOND)=1343.328 E(ANGL)=989.858 | | E(DIHE)=2270.727 E(IMPR)=255.196 E(VDW )=939.984 E(ELEC)=-19382.555 | | E(HARM)=0.000 E(CDIH)=7.870 E(NCS )=0.000 E(NOE )=22.011 | | 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)=26.187 E(kin)=26.534 temperature=1.815 | | Etotal =33.654 grad(E)=0.221 E(BOND)=29.676 E(ANGL)=17.562 | | E(DIHE)=5.821 E(IMPR)=9.813 E(VDW )=15.087 E(ELEC)=25.463 | | E(HARM)=0.000 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=3.717 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10141.821 E(kin)=3323.385 temperature=227.306 | | Etotal =-13465.207 grad(E)=24.035 E(BOND)=1356.083 E(ANGL)=1000.509 | | E(DIHE)=2274.665 E(IMPR)=258.514 E(VDW )=910.528 E(ELEC)=-19296.236 | | E(HARM)=0.000 E(CDIH)=8.250 E(NCS )=0.000 E(NOE )=22.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.999 E(kin)=43.281 temperature=2.960 | | Etotal =128.150 grad(E)=0.380 E(BOND)=35.679 E(ANGL)=21.524 | | E(DIHE)=6.687 E(IMPR)=16.021 E(VDW )=35.249 E(ELEC)=104.454 | | E(HARM)=0.000 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=2.770 | | 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 618233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10391.365 E(kin)=3333.033 temperature=227.966 | | Etotal =-13724.398 grad(E)=23.533 E(BOND)=1346.505 E(ANGL)=945.263 | | E(DIHE)=2254.623 E(IMPR)=246.875 E(VDW )=965.614 E(ELEC)=-19518.042 | | E(HARM)=0.000 E(CDIH)=9.716 E(NCS )=0.000 E(NOE )=25.046 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10312.663 E(kin)=3304.761 temperature=226.032 | | Etotal =-13617.424 grad(E)=23.769 E(BOND)=1336.102 E(ANGL)=971.484 | | E(DIHE)=2273.869 E(IMPR)=243.381 E(VDW )=916.452 E(ELEC)=-19388.499 | | E(HARM)=0.000 E(CDIH)=9.372 E(NCS )=0.000 E(NOE )=20.414 | | 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)=33.892 E(kin)=20.692 temperature=1.415 | | Etotal =47.552 grad(E)=0.197 E(BOND)=27.779 E(ANGL)=14.507 | | E(DIHE)=7.223 E(IMPR)=6.935 E(VDW )=31.180 E(ELEC)=59.783 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=1.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10198.769 E(kin)=3317.177 temperature=226.881 | | Etotal =-13515.946 grad(E)=23.947 E(BOND)=1349.423 E(ANGL)=990.834 | | E(DIHE)=2274.400 E(IMPR)=253.469 E(VDW )=912.502 E(ELEC)=-19326.990 | | E(HARM)=0.000 E(CDIH)=8.624 E(NCS )=0.000 E(NOE )=21.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.648 E(kin)=38.323 temperature=2.621 | | Etotal =129.811 grad(E)=0.354 E(BOND)=34.563 E(ANGL)=23.796 | | E(DIHE)=6.881 E(IMPR)=15.428 E(VDW )=34.062 E(ELEC)=101.768 | | E(HARM)=0.000 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=2.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10355.215 E(kin)=3303.766 temperature=225.964 | | Etotal =-13658.981 grad(E)=23.680 E(BOND)=1327.936 E(ANGL)=967.240 | | E(DIHE)=2243.982 E(IMPR)=233.160 E(VDW )=985.493 E(ELEC)=-19456.093 | | E(HARM)=0.000 E(CDIH)=8.738 E(NCS )=0.000 E(NOE )=30.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10385.213 E(kin)=3284.439 temperature=224.642 | | Etotal =-13669.652 grad(E)=23.611 E(BOND)=1327.994 E(ANGL)=965.175 | | E(DIHE)=2256.574 E(IMPR)=244.841 E(VDW )=950.388 E(ELEC)=-19447.008 | | E(HARM)=0.000 E(CDIH)=7.734 E(NCS )=0.000 E(NOE )=24.649 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.574 E(kin)=21.064 temperature=1.441 | | Etotal =32.439 grad(E)=0.159 E(BOND)=25.526 E(ANGL)=15.695 | | E(DIHE)=8.445 E(IMPR)=9.078 E(VDW )=18.298 E(ELEC)=28.064 | | E(HARM)=0.000 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=2.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10245.380 E(kin)=3308.993 temperature=226.322 | | Etotal =-13554.372 grad(E)=23.863 E(BOND)=1344.066 E(ANGL)=984.419 | | E(DIHE)=2269.944 E(IMPR)=251.312 E(VDW )=921.974 E(ELEC)=-19356.994 | | E(HARM)=0.000 E(CDIH)=8.402 E(NCS )=0.000 E(NOE )=22.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.426 E(kin)=37.595 temperature=2.571 | | Etotal =131.648 grad(E)=0.348 E(BOND)=33.837 E(ANGL)=24.692 | | E(DIHE)=10.626 E(IMPR)=14.598 E(VDW )=34.971 E(ELEC)=103.273 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=2.880 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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 4905 SELRPN: 849 atoms have been selected out of 4905 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 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/ps] : 0.00559 0.00202 0.03257 ang. mom. [amu A/ps] : -10980.90354 -70461.94810 -83672.58348 kin. ener. [Kcal/mol] : 0.32132 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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)=-10717.037 E(kin)=2910.254 temperature=199.049 | | Etotal =-13627.290 grad(E)=23.861 E(BOND)=1307.746 E(ANGL)=1002.139 | | E(DIHE)=2243.982 E(IMPR)=250.141 E(VDW )=985.493 E(ELEC)=-19456.093 | | E(HARM)=0.000 E(CDIH)=8.738 E(NCS )=0.000 E(NOE )=30.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11118.706 E(kin)=2929.697 temperature=200.379 | | Etotal =-14048.402 grad(E)=22.398 E(BOND)=1268.911 E(ANGL)=880.203 | | E(DIHE)=2256.015 E(IMPR)=228.368 E(VDW )=974.024 E(ELEC)=-19694.865 | | E(HARM)=0.000 E(CDIH)=13.525 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)=-10966.023 E(kin)=2972.936 temperature=203.337 | | Etotal =-13938.960 grad(E)=22.739 E(BOND)=1272.379 E(ANGL)=894.088 | | E(DIHE)=2253.349 E(IMPR)=240.861 E(VDW )=953.646 E(ELEC)=-19583.475 | | E(HARM)=0.000 E(CDIH)=8.224 E(NCS )=0.000 E(NOE )=21.968 | | 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)=119.967 E(kin)=30.663 temperature=2.097 | | Etotal =100.117 grad(E)=0.320 E(BOND)=34.573 E(ANGL)=25.746 | | E(DIHE)=3.243 E(IMPR)=7.814 E(VDW )=14.680 E(ELEC)=63.758 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=3.464 | | 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 621044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11134.540 E(kin)=2937.282 temperature=200.898 | | Etotal =-14071.822 grad(E)=22.096 E(BOND)=1286.361 E(ANGL)=874.944 | | E(DIHE)=2260.320 E(IMPR)=227.568 E(VDW )=1009.816 E(ELEC)=-19761.755 | | E(HARM)=0.000 E(CDIH)=7.359 E(NCS )=0.000 E(NOE )=23.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11137.509 E(kin)=2925.609 temperature=200.100 | | Etotal =-14063.118 grad(E)=22.417 E(BOND)=1255.578 E(ANGL)=870.360 | | E(DIHE)=2263.736 E(IMPR)=231.467 E(VDW )=989.876 E(ELEC)=-19702.592 | | E(HARM)=0.000 E(CDIH)=8.541 E(NCS )=0.000 E(NOE )=19.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.177 E(kin)=18.576 temperature=1.271 | | Etotal =19.168 grad(E)=0.156 E(BOND)=25.170 E(ANGL)=15.025 | | E(DIHE)=3.867 E(IMPR)=6.308 E(VDW )=9.790 E(ELEC)=28.127 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=2.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11051.766 E(kin)=2949.273 temperature=201.718 | | Etotal =-14001.039 grad(E)=22.578 E(BOND)=1263.979 E(ANGL)=882.224 | | E(DIHE)=2258.543 E(IMPR)=236.164 E(VDW )=971.761 E(ELEC)=-19643.033 | | E(HARM)=0.000 E(CDIH)=8.383 E(NCS )=0.000 E(NOE )=20.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.829 E(kin)=34.679 temperature=2.372 | | Etotal =95.128 grad(E)=0.299 E(BOND)=31.384 E(ANGL)=24.188 | | E(DIHE)=6.301 E(IMPR)=8.514 E(VDW )=21.996 E(ELEC)=77.301 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=3.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11185.440 E(kin)=2921.702 temperature=199.832 | | Etotal =-14107.142 grad(E)=22.413 E(BOND)=1289.466 E(ANGL)=866.339 | | E(DIHE)=2262.251 E(IMPR)=228.741 E(VDW )=1067.699 E(ELEC)=-19850.274 | | E(HARM)=0.000 E(CDIH)=9.758 E(NCS )=0.000 E(NOE )=18.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11169.879 E(kin)=2930.638 temperature=200.444 | | Etotal =-14100.517 grad(E)=22.321 E(BOND)=1255.845 E(ANGL)=873.312 | | E(DIHE)=2257.709 E(IMPR)=231.240 E(VDW )=1046.718 E(ELEC)=-19795.016 | | E(HARM)=0.000 E(CDIH)=7.554 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.895 E(kin)=13.273 temperature=0.908 | | Etotal =21.593 grad(E)=0.129 E(BOND)=25.409 E(ANGL)=17.719 | | E(DIHE)=5.613 E(IMPR)=10.578 E(VDW )=22.915 E(ELEC)=26.874 | | E(HARM)=0.000 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=2.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11091.137 E(kin)=2943.061 temperature=201.293 | | Etotal =-14034.198 grad(E)=22.492 E(BOND)=1261.268 E(ANGL)=879.253 | | E(DIHE)=2258.265 E(IMPR)=234.523 E(VDW )=996.747 E(ELEC)=-19693.694 | | E(HARM)=0.000 E(CDIH)=8.106 E(NCS )=0.000 E(NOE )=21.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.987 E(kin)=30.621 temperature=2.094 | | Etotal =91.582 grad(E)=0.282 E(BOND)=29.775 E(ANGL)=22.635 | | E(DIHE)=6.093 E(IMPR)=9.540 E(VDW )=41.787 E(ELEC)=96.733 | | E(HARM)=0.000 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=2.998 | | 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 623783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11232.792 E(kin)=2936.866 temperature=200.870 | | Etotal =-14169.658 grad(E)=22.426 E(BOND)=1272.910 E(ANGL)=860.393 | | E(DIHE)=2267.760 E(IMPR)=227.653 E(VDW )=1042.490 E(ELEC)=-19862.737 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=16.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11193.807 E(kin)=2931.180 temperature=200.481 | | Etotal =-14124.987 grad(E)=22.298 E(BOND)=1253.572 E(ANGL)=860.985 | | E(DIHE)=2264.752 E(IMPR)=229.129 E(VDW )=1060.306 E(ELEC)=-19819.195 | | E(HARM)=0.000 E(CDIH)=6.827 E(NCS )=0.000 E(NOE )=18.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.642 E(kin)=23.244 temperature=1.590 | | Etotal =30.956 grad(E)=0.198 E(BOND)=26.432 E(ANGL)=14.921 | | E(DIHE)=3.588 E(IMPR)=6.492 E(VDW )=18.926 E(ELEC)=40.975 | | E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=2.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11116.805 E(kin)=2940.091 temperature=201.090 | | Etotal =-14056.895 grad(E)=22.444 E(BOND)=1259.344 E(ANGL)=874.686 | | E(DIHE)=2259.887 E(IMPR)=233.174 E(VDW )=1012.637 E(ELEC)=-19725.069 | | E(HARM)=0.000 E(CDIH)=7.787 E(NCS )=0.000 E(NOE )=20.660 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.547 E(kin)=29.407 temperature=2.011 | | Etotal =89.864 grad(E)=0.277 E(BOND)=29.167 E(ANGL)=22.416 | | E(DIHE)=6.241 E(IMPR)=9.179 E(VDW )=46.439 E(ELEC)=101.936 | | E(HARM)=0.000 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=3.063 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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 4905 SELRPN: 849 atoms have been selected out of 4905 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 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/ps] : 0.01310 -0.01967 0.02344 ang. mom. [amu A/ps] : -1062.48898 15984.76155 107023.99128 kin. ener. [Kcal/mol] : 0.32481 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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)=-11618.247 E(kin)=2530.189 temperature=173.055 | | Etotal =-14148.436 grad(E)=22.484 E(BOND)=1253.731 E(ANGL)=892.890 | | E(DIHE)=2267.760 E(IMPR)=235.557 E(VDW )=1042.490 E(ELEC)=-19862.737 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=16.328 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 624891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11977.762 E(kin)=2584.605 temperature=176.776 | | Etotal =-14562.366 grad(E)=21.354 E(BOND)=1205.808 E(ANGL)=807.646 | | E(DIHE)=2257.882 E(IMPR)=202.892 E(VDW )=1076.529 E(ELEC)=-20141.366 | | E(HARM)=0.000 E(CDIH)=8.867 E(NCS )=0.000 E(NOE )=19.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11810.988 E(kin)=2603.882 temperature=178.095 | | Etotal =-14414.870 grad(E)=21.610 E(BOND)=1199.386 E(ANGL)=810.780 | | E(DIHE)=2261.840 E(IMPR)=212.997 E(VDW )=1034.004 E(ELEC)=-19960.821 | | E(HARM)=0.000 E(CDIH)=7.250 E(NCS )=0.000 E(NOE )=19.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.373 E(kin)=21.360 temperature=1.461 | | Etotal =102.001 grad(E)=0.326 E(BOND)=28.685 E(ANGL)=21.426 | | E(DIHE)=3.305 E(IMPR)=8.256 E(VDW )=13.420 E(ELEC)=86.688 | | E(HARM)=0.000 E(CDIH)=1.405 E(NCS )=0.000 E(NOE )=2.249 | | 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 624915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12038.286 E(kin)=2583.587 temperature=176.707 | | Etotal =-14621.873 grad(E)=21.062 E(BOND)=1208.458 E(ANGL)=783.921 | | E(DIHE)=2263.856 E(IMPR)=214.501 E(VDW )=1176.051 E(ELEC)=-20296.668 | | E(HARM)=0.000 E(CDIH)=8.829 E(NCS )=0.000 E(NOE )=19.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12008.755 E(kin)=2565.314 temperature=175.457 | | Etotal =-14574.069 grad(E)=21.207 E(BOND)=1178.709 E(ANGL)=784.313 | | E(DIHE)=2267.101 E(IMPR)=212.665 E(VDW )=1145.708 E(ELEC)=-20189.212 | | E(HARM)=0.000 E(CDIH)=7.508 E(NCS )=0.000 E(NOE )=19.139 | | 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)=15.661 E(kin)=17.365 temperature=1.188 | | Etotal =24.674 grad(E)=0.242 E(BOND)=34.973 E(ANGL)=15.014 | | E(DIHE)=4.174 E(IMPR)=6.889 E(VDW )=26.682 E(ELEC)=60.148 | | E(HARM)=0.000 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=1.880 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11909.871 E(kin)=2584.598 temperature=176.776 | | Etotal =-14494.469 grad(E)=21.409 E(BOND)=1189.047 E(ANGL)=797.547 | | E(DIHE)=2264.470 E(IMPR)=212.831 E(VDW )=1089.856 E(ELEC)=-20075.016 | | E(HARM)=0.000 E(CDIH)=7.379 E(NCS )=0.000 E(NOE )=19.416 | | 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 100 steps ----------------------- | E(kin)+E(total)=124.732 E(kin)=27.400 temperature=1.874 | | Etotal =108.823 grad(E)=0.351 E(BOND)=33.614 E(ANGL)=22.746 | | E(DIHE)=4.593 E(IMPR)=7.605 E(VDW )=59.712 E(ELEC)=136.407 | | E(HARM)=0.000 E(CDIH)=1.322 E(NCS )=0.000 E(NOE )=2.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12120.957 E(kin)=2580.884 temperature=176.522 | | Etotal =-14701.841 grad(E)=20.791 E(BOND)=1162.556 E(ANGL)=782.059 | | E(DIHE)=2248.941 E(IMPR)=196.988 E(VDW )=1084.970 E(ELEC)=-20211.221 | | E(HARM)=0.000 E(CDIH)=8.521 E(NCS )=0.000 E(NOE )=25.346 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12070.394 E(kin)=2568.840 temperature=175.698 | | Etotal =-14639.234 grad(E)=21.062 E(BOND)=1171.514 E(ANGL)=769.780 | | E(DIHE)=2258.293 E(IMPR)=203.218 E(VDW )=1136.772 E(ELEC)=-20208.099 | | E(HARM)=0.000 E(CDIH)=7.622 E(NCS )=0.000 E(NOE )=21.666 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.272 E(kin)=19.703 temperature=1.348 | | Etotal =30.431 grad(E)=0.186 E(BOND)=24.803 E(ANGL)=16.213 | | E(DIHE)=5.544 E(IMPR)=7.193 E(VDW )=29.630 E(ELEC)=29.521 | | E(HARM)=0.000 E(CDIH)=1.295 E(NCS )=0.000 E(NOE )=2.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11963.379 E(kin)=2579.345 temperature=176.417 | | Etotal =-14542.724 grad(E)=21.293 E(BOND)=1183.203 E(ANGL)=788.291 | | E(DIHE)=2262.411 E(IMPR)=209.627 E(VDW )=1105.495 E(ELEC)=-20119.377 | | E(HARM)=0.000 E(CDIH)=7.460 E(NCS )=0.000 E(NOE )=20.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.366 E(kin)=26.174 temperature=1.790 | | Etotal =113.405 grad(E)=0.347 E(BOND)=32.041 E(ANGL)=24.574 | | E(DIHE)=5.726 E(IMPR)=8.737 E(VDW )=56.203 E(ELEC)=128.961 | | E(HARM)=0.000 E(CDIH)=1.318 E(NCS )=0.000 E(NOE )=2.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12086.002 E(kin)=2581.190 temperature=176.543 | | Etotal =-14667.191 grad(E)=21.138 E(BOND)=1179.955 E(ANGL)=782.289 | | E(DIHE)=2245.015 E(IMPR)=193.938 E(VDW )=1117.415 E(ELEC)=-20218.023 | | E(HARM)=0.000 E(CDIH)=7.235 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)=-12120.111 E(kin)=2554.814 temperature=174.739 | | Etotal =-14674.925 grad(E)=20.956 E(BOND)=1167.995 E(ANGL)=767.725 | | E(DIHE)=2247.257 E(IMPR)=199.659 E(VDW )=1102.116 E(ELEC)=-20189.960 | | E(HARM)=0.000 E(CDIH)=7.519 E(NCS )=0.000 E(NOE )=22.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.381 E(kin)=19.630 temperature=1.343 | | Etotal =28.454 grad(E)=0.145 E(BOND)=26.539 E(ANGL)=12.068 | | E(DIHE)=3.199 E(IMPR)=5.922 E(VDW )=13.199 E(ELEC)=23.872 | | E(HARM)=0.000 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=1.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12002.562 E(kin)=2573.212 temperature=175.997 | | Etotal =-14575.774 grad(E)=21.209 E(BOND)=1179.401 E(ANGL)=783.150 | | E(DIHE)=2258.623 E(IMPR)=207.135 E(VDW )=1104.650 E(ELEC)=-20137.023 | | E(HARM)=0.000 E(CDIH)=7.475 E(NCS )=0.000 E(NOE )=20.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.909 E(kin)=26.888 temperature=1.839 | | Etotal =114.564 grad(E)=0.342 E(BOND)=31.455 E(ANGL)=23.846 | | E(DIHE)=8.379 E(IMPR)=9.201 E(VDW )=49.140 E(ELEC)=116.403 | | E(HARM)=0.000 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=2.545 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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 4905 SELRPN: 849 atoms have been selected out of 4905 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 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/ps] : -0.00026 0.04058 -0.01624 ang. mom. [amu A/ps] : 96764.53523 116873.41343 96982.65266 kin. ener. [Kcal/mol] : 0.55989 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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)=-12387.233 E(kin)=2253.302 temperature=154.117 | | Etotal =-14640.536 grad(E)=21.272 E(BOND)=1170.768 E(ANGL)=811.516 | | E(DIHE)=2245.015 E(IMPR)=200.553 E(VDW )=1117.415 E(ELEC)=-20218.023 | | E(HARM)=0.000 E(CDIH)=7.235 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 | ------------------------------------------------------------------------------- NBONDS: found 628318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12861.913 E(kin)=2234.879 temperature=152.857 | | Etotal =-15096.792 grad(E)=19.645 E(BOND)=1092.862 E(ANGL)=718.915 | | E(DIHE)=2248.608 E(IMPR)=173.768 E(VDW )=1085.974 E(ELEC)=-20443.124 | | E(HARM)=0.000 E(CDIH)=6.993 E(NCS )=0.000 E(NOE )=19.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12675.330 E(kin)=2250.534 temperature=153.927 | | Etotal =-14925.864 grad(E)=20.013 E(BOND)=1107.058 E(ANGL)=725.365 | | E(DIHE)=2245.524 E(IMPR)=190.829 E(VDW )=1073.116 E(ELEC)=-20298.585 | | E(HARM)=0.000 E(CDIH)=8.092 E(NCS )=0.000 E(NOE )=22.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.691 E(kin)=24.644 temperature=1.686 | | Etotal =116.255 grad(E)=0.345 E(BOND)=26.831 E(ANGL)=22.290 | | E(DIHE)=3.491 E(IMPR)=9.309 E(VDW )=17.434 E(ELEC)=78.194 | | E(HARM)=0.000 E(CDIH)=1.106 E(NCS )=0.000 E(NOE )=2.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12900.183 E(kin)=2198.453 temperature=150.365 | | Etotal =-15098.635 grad(E)=19.481 E(BOND)=1089.281 E(ANGL)=699.709 | | E(DIHE)=2261.960 E(IMPR)=190.961 E(VDW )=1216.928 E(ELEC)=-20587.526 | | E(HARM)=0.000 E(CDIH)=8.398 E(NCS )=0.000 E(NOE )=21.654 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12891.522 E(kin)=2196.621 temperature=150.240 | | Etotal =-15088.144 grad(E)=19.545 E(BOND)=1087.720 E(ANGL)=696.353 | | E(DIHE)=2257.155 E(IMPR)=179.695 E(VDW )=1176.630 E(ELEC)=-20515.292 | | E(HARM)=0.000 E(CDIH)=7.076 E(NCS )=0.000 E(NOE )=22.519 | | 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)=9.304 E(kin)=14.629 temperature=1.001 | | Etotal =14.486 grad(E)=0.100 E(BOND)=20.136 E(ANGL)=11.879 | | E(DIHE)=5.350 E(IMPR)=7.584 E(VDW )=36.206 E(ELEC)=44.791 | | E(HARM)=0.000 E(CDIH)=1.050 E(NCS )=0.000 E(NOE )=2.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12783.426 E(kin)=2223.577 temperature=152.084 | | Etotal =-15007.004 grad(E)=19.779 E(BOND)=1097.389 E(ANGL)=710.859 | | E(DIHE)=2251.339 E(IMPR)=185.262 E(VDW )=1124.873 E(ELEC)=-20406.939 | | E(HARM)=0.000 E(CDIH)=7.584 E(NCS )=0.000 E(NOE )=22.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.686 E(kin)=33.724 temperature=2.307 | | Etotal =115.958 grad(E)=0.345 E(BOND)=25.616 E(ANGL)=23.009 | | E(DIHE)=7.364 E(IMPR)=10.153 E(VDW )=59.044 E(ELEC)=125.701 | | E(HARM)=0.000 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=2.592 | | 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 628081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12919.587 E(kin)=2187.480 temperature=149.615 | | Etotal =-15107.067 grad(E)=19.744 E(BOND)=1067.501 E(ANGL)=711.965 | | E(DIHE)=2257.343 E(IMPR)=195.239 E(VDW )=1245.694 E(ELEC)=-20609.301 | | E(HARM)=0.000 E(CDIH)=5.900 E(NCS )=0.000 E(NOE )=18.592 | | 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)=-12928.244 E(kin)=2195.425 temperature=150.158 | | Etotal =-15123.669 grad(E)=19.475 E(BOND)=1086.219 E(ANGL)=698.054 | | E(DIHE)=2266.975 E(IMPR)=186.456 E(VDW )=1235.047 E(ELEC)=-20621.240 | | E(HARM)=0.000 E(CDIH)=6.239 E(NCS )=0.000 E(NOE )=18.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.098 E(kin)=13.337 temperature=0.912 | | Etotal =12.664 grad(E)=0.126 E(BOND)=21.309 E(ANGL)=12.670 | | E(DIHE)=5.343 E(IMPR)=3.495 E(VDW )=15.714 E(ELEC)=26.889 | | E(HARM)=0.000 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=2.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12831.699 E(kin)=2214.193 temperature=151.442 | | Etotal =-15045.892 grad(E)=19.678 E(BOND)=1093.666 E(ANGL)=706.591 | | E(DIHE)=2256.551 E(IMPR)=185.660 E(VDW )=1161.598 E(ELEC)=-20478.373 | | E(HARM)=0.000 E(CDIH)=7.136 E(NCS )=0.000 E(NOE )=21.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.567 E(kin)=31.522 temperature=2.156 | | Etotal =109.737 grad(E)=0.324 E(BOND)=24.830 E(ANGL)=21.045 | | E(DIHE)=10.000 E(IMPR)=8.550 E(VDW )=71.441 E(ELEC)=144.846 | | E(HARM)=0.000 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=3.216 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 629266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12953.665 E(kin)=2196.891 temperature=150.258 | | Etotal =-15150.556 grad(E)=19.656 E(BOND)=1060.915 E(ANGL)=707.274 | | E(DIHE)=2254.488 E(IMPR)=191.621 E(VDW )=1190.358 E(ELEC)=-20580.177 | | E(HARM)=0.000 E(CDIH)=7.195 E(NCS )=0.000 E(NOE )=17.771 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12933.605 E(kin)=2198.010 temperature=150.335 | | Etotal =-15131.615 grad(E)=19.468 E(BOND)=1090.055 E(ANGL)=700.811 | | E(DIHE)=2254.221 E(IMPR)=190.734 E(VDW )=1195.742 E(ELEC)=-20587.994 | | E(HARM)=0.000 E(CDIH)=6.035 E(NCS )=0.000 E(NOE )=18.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.633 E(kin)=15.497 temperature=1.060 | | Etotal =19.569 grad(E)=0.236 E(BOND)=24.876 E(ANGL)=12.933 | | E(DIHE)=5.070 E(IMPR)=5.722 E(VDW )=24.450 E(ELEC)=27.813 | | E(HARM)=0.000 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=2.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12857.175 E(kin)=2210.147 temperature=151.165 | | Etotal =-15067.323 grad(E)=19.625 E(BOND)=1092.763 E(ANGL)=705.146 | | E(DIHE)=2255.969 E(IMPR)=186.928 E(VDW )=1170.134 E(ELEC)=-20505.778 | | E(HARM)=0.000 E(CDIH)=6.860 E(NCS )=0.000 E(NOE )=20.655 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.326 E(kin)=29.229 temperature=1.999 | | Etotal =102.495 grad(E)=0.318 E(BOND)=24.891 E(ANGL)=19.500 | | E(DIHE)=9.080 E(IMPR)=8.237 E(VDW )=64.776 E(ELEC)=134.840 | | E(HARM)=0.000 E(CDIH)=1.394 E(NCS )=0.000 E(NOE )=3.164 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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 4905 SELRPN: 849 atoms have been selected out of 4905 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 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/ps] : 0.00493 -0.00023 0.01173 ang. mom. [amu A/ps] : -64188.97751 30079.78951 2707.96244 kin. ener. [Kcal/mol] : 0.04749 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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)=-13275.463 E(kin)=1843.939 temperature=126.118 | | Etotal =-15119.402 grad(E)=19.836 E(BOND)=1060.915 E(ANGL)=733.900 | | E(DIHE)=2254.488 E(IMPR)=196.149 E(VDW )=1190.358 E(ELEC)=-20580.177 | | E(HARM)=0.000 E(CDIH)=7.195 E(NCS )=0.000 E(NOE )=17.771 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13693.345 E(kin)=1828.292 temperature=125.048 | | Etotal =-15521.638 grad(E)=18.213 E(BOND)=976.230 E(ANGL)=622.461 | | E(DIHE)=2243.717 E(IMPR)=185.070 E(VDW )=1242.168 E(ELEC)=-20812.668 | | E(HARM)=0.000 E(CDIH)=6.713 E(NCS )=0.000 E(NOE )=14.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13533.641 E(kin)=1877.884 temperature=128.440 | | Etotal =-15411.525 grad(E)=18.477 E(BOND)=1019.044 E(ANGL)=649.261 | | E(DIHE)=2246.520 E(IMPR)=183.281 E(VDW )=1179.203 E(ELEC)=-20715.383 | | E(HARM)=0.000 E(CDIH)=7.022 E(NCS )=0.000 E(NOE )=19.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.373 E(kin)=27.374 temperature=1.872 | | Etotal =104.455 grad(E)=0.356 E(BOND)=22.524 E(ANGL)=26.356 | | E(DIHE)=4.796 E(IMPR)=8.210 E(VDW )=32.841 E(ELEC)=80.896 | | E(HARM)=0.000 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=2.555 | | 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 630157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13757.480 E(kin)=1829.555 temperature=125.134 | | Etotal =-15587.035 grad(E)=17.845 E(BOND)=981.326 E(ANGL)=611.063 | | E(DIHE)=2254.534 E(IMPR)=174.652 E(VDW )=1277.646 E(ELEC)=-20912.051 | | E(HARM)=0.000 E(CDIH)=6.677 E(NCS )=0.000 E(NOE )=19.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13734.426 E(kin)=1835.099 temperature=125.513 | | Etotal =-15569.524 grad(E)=18.000 E(BOND)=999.295 E(ANGL)=617.435 | | E(DIHE)=2253.123 E(IMPR)=171.819 E(VDW )=1281.391 E(ELEC)=-20917.390 | | E(HARM)=0.000 E(CDIH)=6.287 E(NCS )=0.000 E(NOE )=18.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.728 E(kin)=13.536 temperature=0.926 | | Etotal =25.424 grad(E)=0.212 E(BOND)=11.794 E(ANGL)=13.661 | | E(DIHE)=3.562 E(IMPR)=5.251 E(VDW )=17.467 E(ELEC)=40.265 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=2.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13634.033 E(kin)=1856.492 temperature=126.976 | | Etotal =-15490.525 grad(E)=18.238 E(BOND)=1009.169 E(ANGL)=633.348 | | E(DIHE)=2249.821 E(IMPR)=177.550 E(VDW )=1230.297 E(ELEC)=-20816.386 | | E(HARM)=0.000 E(CDIH)=6.654 E(NCS )=0.000 E(NOE )=19.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.606 E(kin)=30.396 temperature=2.079 | | Etotal =109.633 grad(E)=0.378 E(BOND)=20.512 E(ANGL)=26.341 | | E(DIHE)=5.362 E(IMPR)=8.963 E(VDW )=57.467 E(ELEC)=119.517 | | E(HARM)=0.000 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=2.749 | | 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 630876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13737.619 E(kin)=1847.867 temperature=126.387 | | Etotal =-15585.485 grad(E)=17.903 E(BOND)=1004.930 E(ANGL)=632.085 | | E(DIHE)=2245.327 E(IMPR)=166.365 E(VDW )=1214.140 E(ELEC)=-20878.691 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=25.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13747.745 E(kin)=1825.623 temperature=124.865 | | Etotal =-15573.368 grad(E)=17.977 E(BOND)=1002.364 E(ANGL)=614.326 | | E(DIHE)=2249.895 E(IMPR)=164.981 E(VDW )=1270.512 E(ELEC)=-20903.222 | | E(HARM)=0.000 E(CDIH)=6.070 E(NCS )=0.000 E(NOE )=21.707 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.367 E(kin)=9.114 temperature=0.623 | | Etotal =12.562 grad(E)=0.122 E(BOND)=11.289 E(ANGL)=10.536 | | E(DIHE)=2.438 E(IMPR)=5.057 E(VDW )=23.271 E(ELEC)=28.300 | | E(HARM)=0.000 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=2.583 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13671.937 E(kin)=1846.202 temperature=126.273 | | Etotal =-15518.139 grad(E)=18.151 E(BOND)=1006.901 E(ANGL)=627.007 | | E(DIHE)=2249.846 E(IMPR)=173.360 E(VDW )=1243.702 E(ELEC)=-20845.332 | | E(HARM)=0.000 E(CDIH)=6.460 E(NCS )=0.000 E(NOE )=19.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.400 E(kin)=29.247 temperature=2.000 | | Etotal =97.932 grad(E)=0.339 E(BOND)=18.255 E(ANGL)=24.083 | | E(DIHE)=4.599 E(IMPR)=9.858 E(VDW )=52.359 E(ELEC)=107.077 | | E(HARM)=0.000 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=2.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13759.168 E(kin)=1832.224 temperature=125.317 | | Etotal =-15591.392 grad(E)=18.066 E(BOND)=995.284 E(ANGL)=629.136 | | E(DIHE)=2237.288 E(IMPR)=167.852 E(VDW )=1259.489 E(ELEC)=-20909.940 | | E(HARM)=0.000 E(CDIH)=7.372 E(NCS )=0.000 E(NOE )=22.128 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13747.429 E(kin)=1830.280 temperature=125.184 | | Etotal =-15577.709 grad(E)=17.967 E(BOND)=997.430 E(ANGL)=617.516 | | E(DIHE)=2242.832 E(IMPR)=169.881 E(VDW )=1212.842 E(ELEC)=-20847.991 | | E(HARM)=0.000 E(CDIH)=7.060 E(NCS )=0.000 E(NOE )=22.721 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.524 E(kin)=14.974 temperature=1.024 | | Etotal =16.639 grad(E)=0.100 E(BOND)=14.705 E(ANGL)=11.255 | | E(DIHE)=4.074 E(IMPR)=5.375 E(VDW )=26.617 E(ELEC)=33.121 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=1.496 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13690.810 E(kin)=1842.222 temperature=126.000 | | Etotal =-15533.032 grad(E)=18.105 E(BOND)=1004.533 E(ANGL)=624.635 | | E(DIHE)=2248.092 E(IMPR)=172.491 E(VDW )=1235.987 E(ELEC)=-20845.996 | | E(HARM)=0.000 E(CDIH)=6.610 E(NCS )=0.000 E(NOE )=20.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.030 E(kin)=27.297 temperature=1.867 | | Etotal =89.037 grad(E)=0.309 E(BOND)=17.911 E(ANGL)=21.989 | | E(DIHE)=5.407 E(IMPR)=9.077 E(VDW )=49.110 E(ELEC)=94.206 | | E(HARM)=0.000 E(CDIH)=1.437 E(NCS )=0.000 E(NOE )=2.947 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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 4905 SELRPN: 849 atoms have been selected out of 4905 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 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/ps] : -0.02018 0.00145 -0.02516 ang. mom. [amu A/ps] :-102256.05761 28890.73150 25528.51322 kin. ener. [Kcal/mol] : 0.30542 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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)=-14121.688 E(kin)=1448.440 temperature=99.067 | | Etotal =-15570.128 grad(E)=18.185 E(BOND)=995.284 E(ANGL)=650.400 | | E(DIHE)=2237.288 E(IMPR)=167.852 E(VDW )=1259.489 E(ELEC)=-20909.940 | | E(HARM)=0.000 E(CDIH)=7.372 E(NCS )=0.000 E(NOE )=22.128 | | 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 633643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14497.991 E(kin)=1466.748 temperature=100.320 | | Etotal =-15964.740 grad(E)=16.720 E(BOND)=934.088 E(ANGL)=549.498 | | E(DIHE)=2245.929 E(IMPR)=147.796 E(VDW )=1313.227 E(ELEC)=-21182.278 | | E(HARM)=0.000 E(CDIH)=5.728 E(NCS )=0.000 E(NOE )=21.273 | | 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)=-14348.230 E(kin)=1508.153 temperature=103.152 | | Etotal =-15856.383 grad(E)=16.919 E(BOND)=940.366 E(ANGL)=556.960 | | E(DIHE)=2244.438 E(IMPR)=151.270 E(VDW )=1258.957 E(ELEC)=-21034.549 | | E(HARM)=0.000 E(CDIH)=7.173 E(NCS )=0.000 E(NOE )=19.003 | | 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)=116.103 E(kin)=25.329 temperature=1.732 | | Etotal =100.819 grad(E)=0.414 E(BOND)=17.448 E(ANGL)=20.564 | | E(DIHE)=3.174 E(IMPR)=6.320 E(VDW )=33.337 E(ELEC)=93.989 | | E(HARM)=0.000 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=2.317 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14540.289 E(kin)=1454.776 temperature=99.501 | | Etotal =-15995.065 grad(E)=16.443 E(BOND)=924.527 E(ANGL)=528.571 | | E(DIHE)=2258.241 E(IMPR)=163.180 E(VDW )=1323.296 E(ELEC)=-21218.642 | | E(HARM)=0.000 E(CDIH)=6.742 E(NCS )=0.000 E(NOE )=19.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14527.107 E(kin)=1466.651 temperature=100.313 | | Etotal =-15993.758 grad(E)=16.462 E(BOND)=922.142 E(ANGL)=535.817 | | E(DIHE)=2249.032 E(IMPR)=148.434 E(VDW )=1338.805 E(ELEC)=-21213.962 | | E(HARM)=0.000 E(CDIH)=6.096 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.228 E(kin)=11.234 temperature=0.768 | | Etotal =12.386 grad(E)=0.189 E(BOND)=8.701 E(ANGL)=12.207 | | E(DIHE)=4.595 E(IMPR)=4.541 E(VDW )=14.318 E(ELEC)=25.846 | | E(HARM)=0.000 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=3.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14437.668 E(kin)=1487.402 temperature=101.732 | | Etotal =-15925.070 grad(E)=16.690 E(BOND)=931.254 E(ANGL)=546.388 | | E(DIHE)=2246.735 E(IMPR)=149.852 E(VDW )=1298.881 E(ELEC)=-21124.256 | | E(HARM)=0.000 E(CDIH)=6.634 E(NCS )=0.000 E(NOE )=19.441 | | 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 100 steps ----------------------- | E(kin)+E(total)=121.620 E(kin)=28.539 temperature=1.952 | | Etotal =99.383 grad(E)=0.395 E(BOND)=16.525 E(ANGL)=19.942 | | E(DIHE)=4.569 E(IMPR)=5.683 E(VDW )=47.456 E(ELEC)=113.129 | | E(HARM)=0.000 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=2.921 | | 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 634844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14543.724 E(kin)=1474.980 temperature=100.883 | | Etotal =-16018.704 grad(E)=16.291 E(BOND)=928.521 E(ANGL)=527.167 | | E(DIHE)=2245.833 E(IMPR)=149.974 E(VDW )=1325.230 E(ELEC)=-21218.104 | | E(HARM)=0.000 E(CDIH)=6.914 E(NCS )=0.000 E(NOE )=15.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14551.157 E(kin)=1462.851 temperature=100.053 | | Etotal =-16014.007 grad(E)=16.390 E(BOND)=920.467 E(ANGL)=533.934 | | E(DIHE)=2251.034 E(IMPR)=152.537 E(VDW )=1320.548 E(ELEC)=-21216.753 | | E(HARM)=0.000 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=18.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.917 E(kin)=10.151 temperature=0.694 | | Etotal =12.775 grad(E)=0.108 E(BOND)=10.824 E(ANGL)=10.495 | | E(DIHE)=3.419 E(IMPR)=5.706 E(VDW )=7.896 E(ELEC)=15.180 | | E(HARM)=0.000 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=2.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14475.498 E(kin)=1479.218 temperature=101.172 | | Etotal =-15954.716 grad(E)=16.590 E(BOND)=927.658 E(ANGL)=542.237 | | E(DIHE)=2248.168 E(IMPR)=150.747 E(VDW )=1306.104 E(ELEC)=-21155.088 | | E(HARM)=0.000 E(CDIH)=6.414 E(NCS )=0.000 E(NOE )=19.044 | | 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 150 steps ----------------------- | E(kin)+E(total)=112.942 E(kin)=26.670 temperature=1.824 | | Etotal =91.634 grad(E)=0.358 E(BOND)=15.715 E(ANGL)=18.339 | | E(DIHE)=4.682 E(IMPR)=5.830 E(VDW )=40.330 E(ELEC)=102.519 | | E(HARM)=0.000 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=2.789 | | 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 636468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14539.129 E(kin)=1467.045 temperature=100.340 | | Etotal =-16006.173 grad(E)=16.397 E(BOND)=906.386 E(ANGL)=533.361 | | E(DIHE)=2254.324 E(IMPR)=151.116 E(VDW )=1292.905 E(ELEC)=-21173.752 | | E(HARM)=0.000 E(CDIH)=8.133 E(NCS )=0.000 E(NOE )=21.354 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14545.225 E(kin)=1461.541 temperature=99.963 | | Etotal =-16006.766 grad(E)=16.386 E(BOND)=924.495 E(ANGL)=538.715 | | E(DIHE)=2249.816 E(IMPR)=155.222 E(VDW )=1313.808 E(ELEC)=-21214.576 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=19.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.891 E(kin)=7.941 temperature=0.543 | | Etotal =8.001 grad(E)=0.103 E(BOND)=11.644 E(ANGL)=9.271 | | E(DIHE)=3.460 E(IMPR)=5.674 E(VDW )=15.927 E(ELEC)=22.754 | | E(HARM)=0.000 E(CDIH)=1.352 E(NCS )=0.000 E(NOE )=1.780 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14492.930 E(kin)=1474.799 temperature=100.870 | | Etotal =-15967.729 grad(E)=16.539 E(BOND)=926.868 E(ANGL)=541.356 | | E(DIHE)=2248.580 E(IMPR)=151.866 E(VDW )=1308.030 E(ELEC)=-21169.960 | | E(HARM)=0.000 E(CDIH)=6.365 E(NCS )=0.000 E(NOE )=19.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.375 E(kin)=24.654 temperature=1.686 | | Etotal =82.593 grad(E)=0.326 E(BOND)=14.866 E(ANGL)=16.615 | | E(DIHE)=4.465 E(IMPR)=6.107 E(VDW )=35.978 E(ELEC)=93.143 | | E(HARM)=0.000 E(CDIH)=1.286 E(NCS )=0.000 E(NOE )=2.582 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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 4905 SELRPN: 849 atoms have been selected out of 4905 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 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/ps] : 0.00168 -0.01068 0.00340 ang. mom. [amu A/ps] : 10706.79861 -78719.01860 -88124.74589 kin. ener. [Kcal/mol] : 0.03767 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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)=-14939.506 E(kin)=1066.668 temperature=72.956 | | Etotal =-16006.173 grad(E)=16.397 E(BOND)=906.386 E(ANGL)=533.361 | | E(DIHE)=2254.324 E(IMPR)=151.116 E(VDW )=1292.905 E(ELEC)=-21173.752 | | E(HARM)=0.000 E(CDIH)=8.133 E(NCS )=0.000 E(NOE )=21.354 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15299.512 E(kin)=1107.232 temperature=75.730 | | Etotal =-16406.744 grad(E)=14.127 E(BOND)=834.387 E(ANGL)=463.718 | | E(DIHE)=2244.709 E(IMPR)=127.900 E(VDW )=1388.794 E(ELEC)=-21487.576 | | E(HARM)=0.000 E(CDIH)=6.072 E(NCS )=0.000 E(NOE )=15.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15165.695 E(kin)=1140.652 temperature=78.016 | | Etotal =-16306.347 grad(E)=14.612 E(BOND)=851.080 E(ANGL)=475.011 | | E(DIHE)=2248.692 E(IMPR)=137.786 E(VDW )=1325.958 E(ELEC)=-21367.789 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=17.796 | | 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)=116.131 E(kin)=28.992 temperature=1.983 | | Etotal =98.803 grad(E)=0.462 E(BOND)=14.654 E(ANGL)=18.789 | | E(DIHE)=2.766 E(IMPR)=6.881 E(VDW )=32.541 E(ELEC)=100.783 | | E(HARM)=0.000 E(CDIH)=0.905 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 637808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15347.037 E(kin)=1084.443 temperature=74.171 | | Etotal =-16431.480 grad(E)=14.184 E(BOND)=846.233 E(ANGL)=447.298 | | E(DIHE)=2243.487 E(IMPR)=143.546 E(VDW )=1417.520 E(ELEC)=-21552.163 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=18.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15331.256 E(kin)=1101.717 temperature=75.353 | | Etotal =-16432.973 grad(E)=14.147 E(BOND)=833.908 E(ANGL)=450.633 | | E(DIHE)=2245.071 E(IMPR)=132.216 E(VDW )=1409.189 E(ELEC)=-21526.246 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=17.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.376 E(kin)=13.799 temperature=0.944 | | Etotal =20.240 grad(E)=0.180 E(BOND)=12.720 E(ANGL)=8.502 | | E(DIHE)=3.524 E(IMPR)=5.641 E(VDW )=6.831 E(ELEC)=15.152 | | E(HARM)=0.000 E(CDIH)=0.923 E(NCS )=0.000 E(NOE )=1.963 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15248.476 E(kin)=1121.184 temperature=76.684 | | Etotal =-16369.660 grad(E)=14.379 E(BOND)=842.494 E(ANGL)=462.822 | | E(DIHE)=2246.881 E(IMPR)=135.001 E(VDW )=1367.573 E(ELEC)=-21447.017 | | E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=17.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.323 E(kin)=29.908 temperature=2.046 | | Etotal =95.365 grad(E)=0.421 E(BOND)=16.186 E(ANGL)=19.006 | | E(DIHE)=3.649 E(IMPR)=6.880 E(VDW )=47.798 E(ELEC)=107.101 | | E(HARM)=0.000 E(CDIH)=0.915 E(NCS )=0.000 E(NOE )=1.686 | | 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 638993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15351.356 E(kin)=1091.926 temperature=74.683 | | Etotal =-16443.282 grad(E)=14.016 E(BOND)=828.574 E(ANGL)=461.375 | | E(DIHE)=2241.756 E(IMPR)=131.344 E(VDW )=1393.395 E(ELEC)=-21522.848 | | E(HARM)=0.000 E(CDIH)=5.722 E(NCS )=0.000 E(NOE )=17.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15352.465 E(kin)=1097.332 temperature=75.053 | | Etotal =-16449.797 grad(E)=14.067 E(BOND)=834.133 E(ANGL)=455.254 | | E(DIHE)=2240.467 E(IMPR)=129.896 E(VDW )=1401.484 E(ELEC)=-21533.462 | | E(HARM)=0.000 E(CDIH)=5.220 E(NCS )=0.000 E(NOE )=17.211 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.858 E(kin)=9.094 temperature=0.622 | | Etotal =9.843 grad(E)=0.106 E(BOND)=10.020 E(ANGL)=6.731 | | E(DIHE)=2.753 E(IMPR)=3.481 E(VDW )=10.988 E(ELEC)=8.513 | | E(HARM)=0.000 E(CDIH)=1.039 E(NCS )=0.000 E(NOE )=2.285 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15283.139 E(kin)=1113.233 temperature=76.141 | | Etotal =-16396.372 grad(E)=14.275 E(BOND)=839.707 E(ANGL)=460.299 | | E(DIHE)=2244.743 E(IMPR)=133.299 E(VDW )=1378.877 E(ELEC)=-21475.832 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=17.362 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.661 E(kin)=27.392 temperature=1.873 | | Etotal =86.731 grad(E)=0.379 E(BOND)=14.955 E(ANGL)=16.390 | | E(DIHE)=4.533 E(IMPR)=6.433 E(VDW )=42.648 E(ELEC)=96.601 | | E(HARM)=0.000 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=1.910 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 639334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15333.599 E(kin)=1081.925 temperature=73.999 | | Etotal =-16415.524 grad(E)=14.238 E(BOND)=825.051 E(ANGL)=475.570 | | E(DIHE)=2237.983 E(IMPR)=130.121 E(VDW )=1378.204 E(ELEC)=-21487.086 | | E(HARM)=0.000 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=18.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15346.748 E(kin)=1094.209 temperature=74.839 | | Etotal =-16440.957 grad(E)=14.096 E(BOND)=830.104 E(ANGL)=451.830 | | E(DIHE)=2241.104 E(IMPR)=130.348 E(VDW )=1363.825 E(ELEC)=-21482.635 | | E(HARM)=0.000 E(CDIH)=6.269 E(NCS )=0.000 E(NOE )=18.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.785 E(kin)=7.528 temperature=0.515 | | Etotal =9.531 grad(E)=0.083 E(BOND)=8.458 E(ANGL)=7.872 | | E(DIHE)=2.733 E(IMPR)=5.895 E(VDW )=15.754 E(ELEC)=17.837 | | E(HARM)=0.000 E(CDIH)=0.767 E(NCS )=0.000 E(NOE )=1.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15299.041 E(kin)=1108.477 temperature=75.815 | | Etotal =-16407.519 grad(E)=14.230 E(BOND)=837.306 E(ANGL)=458.182 | | E(DIHE)=2243.833 E(IMPR)=132.561 E(VDW )=1375.114 E(ELEC)=-21477.533 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=17.571 | | 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 200 steps ----------------------- | E(kin)+E(total)=97.239 E(kin)=25.392 temperature=1.737 | | Etotal =77.699 grad(E)=0.340 E(BOND)=14.245 E(ANGL)=15.180 | | E(DIHE)=4.445 E(IMPR)=6.431 E(VDW )=38.323 E(ELEC)=84.185 | | E(HARM)=0.000 E(CDIH)=1.030 E(NCS )=0.000 E(NOE )=1.864 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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 4905 SELRPN: 849 atoms have been selected out of 4905 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 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/ps] : 0.00102 0.00424 0.00107 ang. mom. [amu A/ps] : 18952.54358 -23307.87086 22891.25879 kin. ener. [Kcal/mol] : 0.00590 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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)=-15667.801 E(kin)=747.723 temperature=51.141 | | Etotal =-16415.524 grad(E)=14.238 E(BOND)=825.051 E(ANGL)=475.570 | | E(DIHE)=2237.983 E(IMPR)=130.121 E(VDW )=1378.204 E(ELEC)=-21487.086 | | E(HARM)=0.000 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=18.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16086.008 E(kin)=741.756 temperature=50.733 | | Etotal =-16827.765 grad(E)=11.617 E(BOND)=748.625 E(ANGL)=386.579 | | E(DIHE)=2235.676 E(IMPR)=107.177 E(VDW )=1394.480 E(ELEC)=-21726.187 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=20.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15932.723 E(kin)=781.448 temperature=53.448 | | Etotal =-16714.171 grad(E)=12.131 E(BOND)=763.243 E(ANGL)=396.470 | | E(DIHE)=2237.914 E(IMPR)=115.459 E(VDW )=1361.659 E(ELEC)=-21612.280 | | E(HARM)=0.000 E(CDIH)=5.778 E(NCS )=0.000 E(NOE )=17.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.056 E(kin)=27.009 temperature=1.847 | | Etotal =103.570 grad(E)=0.536 E(BOND)=13.492 E(ANGL)=20.251 | | E(DIHE)=1.588 E(IMPR)=6.549 E(VDW )=18.919 E(ELEC)=76.957 | | E(HARM)=0.000 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=1.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16135.058 E(kin)=722.804 temperature=49.437 | | Etotal =-16857.862 grad(E)=11.436 E(BOND)=748.918 E(ANGL)=362.571 | | E(DIHE)=2239.843 E(IMPR)=121.836 E(VDW )=1446.573 E(ELEC)=-21799.624 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=16.822 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16117.386 E(kin)=736.394 temperature=50.366 | | Etotal =-16853.780 grad(E)=11.445 E(BOND)=746.475 E(ANGL)=369.892 | | E(DIHE)=2236.673 E(IMPR)=109.330 E(VDW )=1434.944 E(ELEC)=-21773.602 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=17.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.990 E(kin)=9.588 temperature=0.656 | | Etotal =16.116 grad(E)=0.163 E(BOND)=7.411 E(ANGL)=6.180 | | E(DIHE)=2.032 E(IMPR)=3.443 E(VDW )=20.199 E(ELEC)=31.186 | | E(HARM)=0.000 E(CDIH)=0.712 E(NCS )=0.000 E(NOE )=2.136 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16025.054 E(kin)=758.921 temperature=51.907 | | Etotal =-16783.975 grad(E)=11.788 E(BOND)=754.859 E(ANGL)=383.181 | | E(DIHE)=2237.293 E(IMPR)=112.395 E(VDW )=1398.302 E(ELEC)=-21692.941 | | E(HARM)=0.000 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=17.742 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.833 E(kin)=30.301 temperature=2.072 | | Etotal =101.813 grad(E)=0.524 E(BOND)=13.739 E(ANGL)=20.019 | | E(DIHE)=1.926 E(IMPR)=6.064 E(VDW )=41.541 E(ELEC)=99.768 | | E(HARM)=0.000 E(CDIH)=0.990 E(NCS )=0.000 E(NOE )=1.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16124.440 E(kin)=727.933 temperature=49.788 | | Etotal =-16852.373 grad(E)=11.389 E(BOND)=739.978 E(ANGL)=372.194 | | E(DIHE)=2235.729 E(IMPR)=112.333 E(VDW )=1472.368 E(ELEC)=-21808.360 | | E(HARM)=0.000 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=17.631 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16133.869 E(kin)=729.854 temperature=49.919 | | Etotal =-16863.723 grad(E)=11.371 E(BOND)=744.056 E(ANGL)=371.080 | | E(DIHE)=2240.121 E(IMPR)=110.256 E(VDW )=1455.775 E(ELEC)=-21806.154 | | E(HARM)=0.000 E(CDIH)=4.651 E(NCS )=0.000 E(NOE )=16.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.452 E(kin)=7.574 temperature=0.518 | | Etotal =8.947 grad(E)=0.107 E(BOND)=8.386 E(ANGL)=6.329 | | E(DIHE)=2.715 E(IMPR)=3.255 E(VDW )=13.163 E(ELEC)=12.820 | | E(HARM)=0.000 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=1.487 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16061.326 E(kin)=749.232 temperature=51.244 | | Etotal =-16810.558 grad(E)=11.649 E(BOND)=751.258 E(ANGL)=379.147 | | E(DIHE)=2238.236 E(IMPR)=111.682 E(VDW )=1417.460 E(ELEC)=-21730.678 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=17.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.061 E(kin)=28.618 temperature=1.957 | | Etotal =91.381 grad(E)=0.474 E(BOND)=13.237 E(ANGL)=17.693 | | E(DIHE)=2.590 E(IMPR)=5.391 E(VDW )=44.071 E(ELEC)=97.667 | | E(HARM)=0.000 E(CDIH)=0.970 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 | ------------------------------------------------------------------------------- NBONDS: found 640701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16110.474 E(kin)=726.183 temperature=49.668 | | Etotal =-16836.656 grad(E)=11.665 E(BOND)=747.416 E(ANGL)=378.524 | | E(DIHE)=2245.441 E(IMPR)=113.545 E(VDW )=1430.859 E(ELEC)=-21774.285 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=16.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16122.063 E(kin)=729.578 temperature=49.900 | | Etotal =-16851.641 grad(E)=11.415 E(BOND)=746.639 E(ANGL)=375.018 | | E(DIHE)=2240.693 E(IMPR)=113.258 E(VDW )=1442.835 E(ELEC)=-21792.101 | | E(HARM)=0.000 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=16.707 | | 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 50 steps ----------------------- | E(kin)+E(total)=4.261 E(kin)=5.986 temperature=0.409 | | Etotal =8.135 grad(E)=0.141 E(BOND)=7.430 E(ANGL)=7.649 | | E(DIHE)=3.782 E(IMPR)=3.213 E(VDW )=9.522 E(ELEC)=14.727 | | E(HARM)=0.000 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=0.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16076.510 E(kin)=744.318 temperature=50.908 | | Etotal =-16820.829 grad(E)=11.590 E(BOND)=750.103 E(ANGL)=378.115 | | E(DIHE)=2238.850 E(IMPR)=112.076 E(VDW )=1423.803 E(ELEC)=-21746.034 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=17.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.755 E(kin)=26.375 temperature=1.804 | | Etotal =81.215 grad(E)=0.429 E(BOND)=12.215 E(ANGL)=15.894 | | E(DIHE)=3.120 E(IMPR)=4.984 E(VDW )=40.001 E(ELEC)=88.970 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=1.549 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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 4905 SELRPN: 849 atoms have been selected out of 4905 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 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/ps] : -0.01376 -0.00836 0.00608 ang. mom. [amu A/ps] : -33737.86372 -72158.67150 7485.85156 kin. ener. [Kcal/mol] : 0.08678 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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)=-16468.043 E(kin)=368.613 temperature=25.212 | | Etotal =-16836.656 grad(E)=11.665 E(BOND)=747.416 E(ANGL)=378.524 | | E(DIHE)=2245.441 E(IMPR)=113.545 E(VDW )=1430.859 E(ELEC)=-21774.285 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=16.704 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16862.674 E(kin)=378.658 temperature=25.899 | | Etotal =-17241.332 grad(E)=8.025 E(BOND)=653.478 E(ANGL)=285.881 | | E(DIHE)=2232.229 E(IMPR)=90.402 E(VDW )=1477.527 E(ELEC)=-22000.933 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=15.429 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16723.147 E(kin)=413.342 temperature=28.271 | | Etotal =-17136.489 grad(E)=8.823 E(BOND)=669.807 E(ANGL)=307.723 | | E(DIHE)=2238.470 E(IMPR)=97.922 E(VDW )=1426.162 E(ELEC)=-21897.012 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=15.847 | | 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)=119.990 E(kin)=28.415 temperature=1.944 | | Etotal =96.873 grad(E)=0.726 E(BOND)=14.788 E(ANGL)=18.450 | | E(DIHE)=4.707 E(IMPR)=5.484 E(VDW )=19.949 E(ELEC)=70.577 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=0.803 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 641916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16907.121 E(kin)=367.645 temperature=25.145 | | Etotal =-17274.766 grad(E)=7.630 E(BOND)=661.019 E(ANGL)=268.967 | | E(DIHE)=2232.296 E(IMPR)=96.163 E(VDW )=1526.647 E(ELEC)=-22079.879 | | E(HARM)=0.000 E(CDIH)=4.119 E(NCS )=0.000 E(NOE )=15.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16887.346 E(kin)=370.537 temperature=25.343 | | Etotal =-17257.883 grad(E)=7.995 E(BOND)=654.691 E(ANGL)=286.354 | | E(DIHE)=2232.678 E(IMPR)=92.398 E(VDW )=1515.688 E(ELEC)=-22059.362 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=15.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.670 E(kin)=6.882 temperature=0.471 | | Etotal =14.548 grad(E)=0.254 E(BOND)=6.366 E(ANGL)=6.717 | | E(DIHE)=1.828 E(IMPR)=2.336 E(VDW )=12.480 E(ELEC)=22.701 | | E(HARM)=0.000 E(CDIH)=0.440 E(NCS )=0.000 E(NOE )=0.533 | | 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)=-16805.246 E(kin)=391.939 temperature=26.807 | | Etotal =-17197.186 grad(E)=8.409 E(BOND)=662.249 E(ANGL)=297.038 | | E(DIHE)=2235.574 E(IMPR)=95.160 E(VDW )=1470.925 E(ELEC)=-21978.187 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=15.611 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.459 E(kin)=29.757 temperature=2.035 | | Etotal =92.099 grad(E)=0.684 E(BOND)=13.665 E(ANGL)=17.519 | | E(DIHE)=4.597 E(IMPR)=5.039 E(VDW )=47.756 E(ELEC)=96.631 | | E(HARM)=0.000 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=0.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16904.944 E(kin)=375.672 temperature=25.694 | | Etotal =-17280.616 grad(E)=7.567 E(BOND)=651.904 E(ANGL)=286.145 | | E(DIHE)=2232.622 E(IMPR)=90.015 E(VDW )=1507.124 E(ELEC)=-22068.766 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=15.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16904.843 E(kin)=365.508 temperature=24.999 | | Etotal =-17270.351 grad(E)=7.900 E(BOND)=652.276 E(ANGL)=283.450 | | E(DIHE)=2233.042 E(IMPR)=90.462 E(VDW )=1521.491 E(ELEC)=-22071.728 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=16.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.251 E(kin)=5.684 temperature=0.389 | | Etotal =6.016 grad(E)=0.224 E(BOND)=4.502 E(ANGL)=5.070 | | E(DIHE)=1.246 E(IMPR)=1.495 E(VDW )=5.201 E(ELEC)=6.539 | | E(HARM)=0.000 E(CDIH)=0.394 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 150 steps ----------------------------- | E(kin)+E(total)=-16838.445 E(kin)=383.129 temperature=26.204 | | Etotal =-17221.574 grad(E)=8.240 E(BOND)=658.925 E(ANGL)=292.509 | | E(DIHE)=2234.730 E(IMPR)=93.594 E(VDW )=1487.780 E(ELEC)=-22009.367 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=15.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.517 E(kin)=27.501 temperature=1.881 | | Etotal =82.804 grad(E)=0.621 E(BOND)=12.383 E(ANGL)=15.944 | | E(DIHE)=4.004 E(IMPR)=4.752 E(VDW )=45.800 E(ELEC)=90.464 | | E(HARM)=0.000 E(CDIH)=0.560 E(NCS )=0.000 E(NOE )=0.981 | | 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 643144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16885.812 E(kin)=357.384 temperature=24.444 | | Etotal =-17243.196 grad(E)=8.239 E(BOND)=658.272 E(ANGL)=304.507 | | E(DIHE)=2230.771 E(IMPR)=90.099 E(VDW )=1455.364 E(ELEC)=-22003.031 | | E(HARM)=0.000 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=16.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16897.927 E(kin)=363.026 temperature=24.829 | | Etotal =-17260.952 grad(E)=7.949 E(BOND)=653.016 E(ANGL)=288.817 | | E(DIHE)=2231.281 E(IMPR)=91.592 E(VDW )=1475.906 E(ELEC)=-22022.115 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=16.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.671 E(kin)=3.996 temperature=0.273 | | Etotal =7.850 grad(E)=0.155 E(BOND)=4.699 E(ANGL)=5.251 | | E(DIHE)=1.360 E(IMPR)=1.330 E(VDW )=15.459 E(ELEC)=20.266 | | E(HARM)=0.000 E(CDIH)=0.472 E(NCS )=0.000 E(NOE )=0.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16853.316 E(kin)=378.103 temperature=25.861 | | Etotal =-17231.419 grad(E)=8.167 E(BOND)=657.448 E(ANGL)=291.586 | | E(DIHE)=2233.868 E(IMPR)=93.093 E(VDW )=1484.812 E(ELEC)=-22012.554 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=16.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.651 E(kin)=25.437 temperature=1.740 | | Etotal =73.814 grad(E)=0.558 E(BOND)=11.273 E(ANGL)=14.146 | | E(DIHE)=3.836 E(IMPR)=4.258 E(VDW )=40.736 E(ELEC)=79.189 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=0.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.32596 -17.31999 10.72868 velocity [A/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= 14715 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17243.196 grad(E)=8.239 E(BOND)=658.272 E(ANGL)=304.507 | | E(DIHE)=2230.771 E(IMPR)=90.099 E(VDW )=1455.364 E(ELEC)=-22003.031 | | E(HARM)=0.000 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=16.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17251.278 grad(E)=7.927 E(BOND)=654.634 E(ANGL)=301.004 | | E(DIHE)=2230.749 E(IMPR)=89.164 E(VDW )=1455.274 E(ELEC)=-22002.879 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=16.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17309.821 grad(E)=5.497 E(BOND)=626.715 E(ANGL)=275.279 | | E(DIHE)=2230.604 E(IMPR)=84.146 E(VDW )=1454.555 E(ELEC)=-22001.512 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=16.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17350.839 grad(E)=5.448 E(BOND)=598.389 E(ANGL)=255.305 | | E(DIHE)=2230.568 E(IMPR)=90.409 E(VDW )=1453.664 E(ELEC)=-21999.076 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=16.007 | | E(COUP)=0.000 E(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 =-17361.446 grad(E)=7.961 E(BOND)=580.167 E(ANGL)=252.253 | | E(DIHE)=2230.008 E(IMPR)=102.604 E(VDW )=1452.530 E(ELEC)=-21998.769 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=15.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17377.361 grad(E)=3.807 E(BOND)=585.048 E(ANGL)=251.961 | | E(DIHE)=2230.212 E(IMPR)=81.551 E(VDW )=1452.963 E(ELEC)=-21998.904 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=15.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17398.326 grad(E)=2.582 E(BOND)=575.115 E(ANGL)=246.535 | | E(DIHE)=2230.064 E(IMPR)=78.329 E(VDW )=1452.157 E(ELEC)=-22000.408 | | E(HARM)=0.000 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=16.024 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-17411.394 grad(E)=2.759 E(BOND)=569.557 E(ANGL)=242.157 | | E(DIHE)=2229.936 E(IMPR)=78.656 E(VDW )=1451.062 E(ELEC)=-22002.858 | | E(HARM)=0.000 E(CDIH)=4.009 E(NCS )=0.000 E(NOE )=16.088 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17417.158 grad(E)=4.853 E(BOND)=567.273 E(ANGL)=238.793 | | E(DIHE)=2230.389 E(IMPR)=84.544 E(VDW )=1449.565 E(ELEC)=-22007.932 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=16.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17422.051 grad(E)=2.671 E(BOND)=567.079 E(ANGL)=239.426 | | E(DIHE)=2230.170 E(IMPR)=76.878 E(VDW )=1450.130 E(ELEC)=-22005.882 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=16.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17433.656 grad(E)=2.450 E(BOND)=564.446 E(ANGL)=236.429 | | E(DIHE)=2229.993 E(IMPR)=76.185 E(VDW )=1448.958 E(ELEC)=-22009.842 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=16.137 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17433.969 grad(E)=2.878 E(BOND)=564.381 E(ANGL)=236.109 | | E(DIHE)=2229.967 E(IMPR)=77.239 E(VDW )=1448.750 E(ELEC)=-22010.607 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=16.142 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17447.254 grad(E)=2.450 E(BOND)=563.096 E(ANGL)=232.808 | | E(DIHE)=2229.434 E(IMPR)=75.904 E(VDW )=1447.306 E(ELEC)=-22016.005 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=16.158 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17447.431 grad(E)=2.742 E(BOND)=563.285 E(ANGL)=232.609 | | E(DIHE)=2229.375 E(IMPR)=76.648 E(VDW )=1447.145 E(ELEC)=-22016.700 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=16.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17457.040 grad(E)=2.828 E(BOND)=563.306 E(ANGL)=229.907 | | E(DIHE)=2229.347 E(IMPR)=77.788 E(VDW )=1445.649 E(ELEC)=-22023.191 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=16.183 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17457.501 grad(E)=2.280 E(BOND)=562.899 E(ANGL)=230.121 | | E(DIHE)=2229.339 E(IMPR)=76.162 E(VDW )=1445.877 E(ELEC)=-22022.054 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=16.177 | | 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= 0.0002 ----------------------- | Etotal =-17468.015 grad(E)=1.674 E(BOND)=562.245 E(ANGL)=227.607 | | E(DIHE)=2229.356 E(IMPR)=74.991 E(VDW )=1444.837 E(ELEC)=-22027.135 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=16.183 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17471.735 grad(E)=2.457 E(BOND)=563.970 E(ANGL)=226.313 | | E(DIHE)=2229.432 E(IMPR)=76.920 E(VDW )=1443.966 E(ELEC)=-22032.407 | | E(HARM)=0.000 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=16.206 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17485.522 grad(E)=2.950 E(BOND)=564.909 E(ANGL)=224.075 | | E(DIHE)=2229.172 E(IMPR)=79.477 E(VDW )=1442.155 E(ELEC)=-22045.360 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=16.292 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17485.535 grad(E)=2.859 E(BOND)=564.779 E(ANGL)=224.063 | | E(DIHE)=2229.178 E(IMPR)=79.170 E(VDW )=1442.195 E(ELEC)=-22044.969 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=16.288 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17493.408 grad(E)=3.547 E(BOND)=567.650 E(ANGL)=224.270 | | E(DIHE)=2229.380 E(IMPR)=81.562 E(VDW )=1441.118 E(ELEC)=-22057.621 | | E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=16.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17495.192 grad(E)=2.327 E(BOND)=565.957 E(ANGL)=223.756 | | E(DIHE)=2229.298 E(IMPR)=78.133 E(VDW )=1441.333 E(ELEC)=-22053.833 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=16.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17503.995 grad(E)=1.457 E(BOND)=565.837 E(ANGL)=222.266 | | E(DIHE)=2229.441 E(IMPR)=76.194 E(VDW )=1440.924 E(ELEC)=-22058.961 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=16.392 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17505.454 grad(E)=1.867 E(BOND)=567.049 E(ANGL)=221.940 | | E(DIHE)=2229.544 E(IMPR)=76.839 E(VDW )=1440.802 E(ELEC)=-22062.051 | | E(HARM)=0.000 E(CDIH)=4.009 E(NCS )=0.000 E(NOE )=16.416 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17509.499 grad(E)=2.758 E(BOND)=567.346 E(ANGL)=220.531 | | E(DIHE)=2229.775 E(IMPR)=77.823 E(VDW )=1440.562 E(ELEC)=-22066.046 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=16.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-17510.216 grad(E)=1.917 E(BOND)=566.938 E(ANGL)=220.727 | | E(DIHE)=2229.701 E(IMPR)=76.272 E(VDW )=1440.598 E(ELEC)=-22064.932 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=16.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17515.600 grad(E)=1.591 E(BOND)=566.241 E(ANGL)=219.714 | | E(DIHE)=2229.883 E(IMPR)=75.178 E(VDW )=1440.500 E(ELEC)=-22067.483 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=16.362 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17515.693 grad(E)=1.807 E(BOND)=566.284 E(ANGL)=219.651 | | E(DIHE)=2229.914 E(IMPR)=75.470 E(VDW )=1440.500 E(ELEC)=-22067.865 | | E(HARM)=0.000 E(CDIH)=3.996 E(NCS )=0.000 E(NOE )=16.356 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17522.550 grad(E)=1.333 E(BOND)=564.763 E(ANGL)=218.955 | | E(DIHE)=2229.806 E(IMPR)=74.378 E(VDW )=1440.497 E(ELEC)=-22071.051 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=16.286 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17523.926 grad(E)=1.877 E(BOND)=564.591 E(ANGL)=219.124 | | E(DIHE)=2229.760 E(IMPR)=75.269 E(VDW )=1440.619 E(ELEC)=-22073.246 | | E(HARM)=0.000 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=16.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17529.461 grad(E)=2.478 E(BOND)=562.877 E(ANGL)=219.828 | | E(DIHE)=2229.790 E(IMPR)=76.840 E(VDW )=1441.077 E(ELEC)=-22079.573 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=16.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17530.129 grad(E)=1.807 E(BOND)=562.849 E(ANGL)=219.382 | | E(DIHE)=2229.774 E(IMPR)=75.225 E(VDW )=1440.904 E(ELEC)=-22078.015 | | E(HARM)=0.000 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=16.158 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17535.173 grad(E)=1.496 E(BOND)=561.706 E(ANGL)=219.555 | | E(DIHE)=2229.892 E(IMPR)=74.495 E(VDW )=1441.477 E(ELEC)=-22082.055 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=16.089 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17535.249 grad(E)=1.319 E(BOND)=561.665 E(ANGL)=219.447 | | E(DIHE)=2229.876 E(IMPR)=74.231 E(VDW )=1441.399 E(ELEC)=-22081.618 | | E(HARM)=0.000 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=16.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17539.006 grad(E)=1.088 E(BOND)=560.566 E(ANGL)=218.523 | | E(DIHE)=2229.613 E(IMPR)=73.983 E(VDW )=1441.924 E(ELEC)=-22083.357 | | E(HARM)=0.000 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=16.040 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17539.628 grad(E)=1.554 E(BOND)=560.361 E(ANGL)=218.270 | | E(DIHE)=2229.464 E(IMPR)=74.653 E(VDW )=1442.282 E(ELEC)=-22084.405 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=16.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17542.113 grad(E)=2.472 E(BOND)=560.402 E(ANGL)=217.304 | | E(DIHE)=2229.018 E(IMPR)=76.686 E(VDW )=1443.562 E(ELEC)=-22088.721 | | E(HARM)=0.000 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=15.883 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-17542.685 grad(E)=1.662 E(BOND)=560.218 E(ANGL)=217.482 | | E(DIHE)=2229.149 E(IMPR)=75.071 E(VDW )=1443.152 E(ELEC)=-22087.422 | | E(HARM)=0.000 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=15.920 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17547.334 grad(E)=1.119 E(BOND)=560.553 E(ANGL)=216.830 | | E(DIHE)=2228.965 E(IMPR)=74.302 E(VDW )=1444.209 E(ELEC)=-22091.714 | | E(HARM)=0.000 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=15.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-17549.067 grad(E)=1.480 E(BOND)=561.975 E(ANGL)=216.865 | | E(DIHE)=2228.791 E(IMPR)=74.782 E(VDW )=1445.491 E(ELEC)=-22096.362 | | E(HARM)=0.000 E(CDIH)=3.698 E(NCS )=0.000 E(NOE )=15.693 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-17552.632 grad(E)=2.333 E(BOND)=563.906 E(ANGL)=217.016 | | E(DIHE)=2228.480 E(IMPR)=76.162 E(VDW )=1447.775 E(ELEC)=-22105.273 | | E(HARM)=0.000 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=15.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-17552.973 grad(E)=1.769 E(BOND)=563.247 E(ANGL)=216.856 | | E(DIHE)=2228.541 E(IMPR)=75.090 E(VDW )=1447.224 E(ELEC)=-22103.246 | | E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=15.591 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17557.221 grad(E)=1.234 E(BOND)=564.981 E(ANGL)=216.802 | | E(DIHE)=2228.235 E(IMPR)=74.391 E(VDW )=1449.276 E(ELEC)=-22110.178 | | E(HARM)=0.000 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=15.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17557.254 grad(E)=1.342 E(BOND)=565.245 E(ANGL)=216.850 | | E(DIHE)=2228.208 E(IMPR)=74.528 E(VDW )=1449.484 E(ELEC)=-22110.840 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=15.502 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17560.779 grad(E)=0.952 E(BOND)=565.341 E(ANGL)=216.187 | | E(DIHE)=2227.988 E(IMPR)=73.850 E(VDW )=1450.951 E(ELEC)=-22114.255 | | E(HARM)=0.000 E(CDIH)=3.709 E(NCS )=0.000 E(NOE )=15.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17561.590 grad(E)=1.329 E(BOND)=565.956 E(ANGL)=216.020 | | E(DIHE)=2227.849 E(IMPR)=74.214 E(VDW )=1452.129 E(ELEC)=-22116.843 | | E(HARM)=0.000 E(CDIH)=3.673 E(NCS )=0.000 E(NOE )=15.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17564.789 grad(E)=1.779 E(BOND)=566.151 E(ANGL)=215.487 | | E(DIHE)=2227.542 E(IMPR)=74.408 E(VDW )=1454.859 E(ELEC)=-22122.217 | | E(HARM)=0.000 E(CDIH)=3.649 E(NCS )=0.000 E(NOE )=15.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-17564.999 grad(E)=1.401 E(BOND)=565.908 E(ANGL)=215.469 | | E(DIHE)=2227.598 E(IMPR)=73.888 E(VDW )=1454.294 E(ELEC)=-22121.154 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=15.346 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17567.658 grad(E)=1.504 E(BOND)=566.194 E(ANGL)=215.376 | | E(DIHE)=2227.593 E(IMPR)=73.959 E(VDW )=1456.548 E(ELEC)=-22126.380 | | E(HARM)=0.000 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=15.321 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17567.793 grad(E)=1.206 E(BOND)=566.017 E(ANGL)=215.316 | | E(DIHE)=2227.588 E(IMPR)=73.558 E(VDW )=1456.127 E(ELEC)=-22125.440 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=15.325 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17570.304 grad(E)=1.137 E(BOND)=565.772 E(ANGL)=215.247 | | E(DIHE)=2227.684 E(IMPR)=73.523 E(VDW )=1457.489 E(ELEC)=-22129.144 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=15.349 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17570.424 grad(E)=1.408 E(BOND)=565.826 E(ANGL)=215.313 | | E(DIHE)=2227.714 E(IMPR)=73.848 E(VDW )=1457.872 E(ELEC)=-22130.146 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=15.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17572.982 grad(E)=1.197 E(BOND)=565.442 E(ANGL)=215.430 | | E(DIHE)=2227.806 E(IMPR)=73.814 E(VDW )=1459.644 E(ELEC)=-22134.330 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=15.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17572.984 grad(E)=1.164 E(BOND)=565.440 E(ANGL)=215.418 | | E(DIHE)=2227.803 E(IMPR)=73.769 E(VDW )=1459.595 E(ELEC)=-22134.217 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=15.415 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17575.641 grad(E)=0.779 E(BOND)=564.266 E(ANGL)=215.046 | | E(DIHE)=2227.709 E(IMPR)=73.514 E(VDW )=1460.617 E(ELEC)=-22135.993 | | E(HARM)=0.000 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=15.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0002 ----------------------- | Etotal =-17576.614 grad(E)=1.026 E(BOND)=563.704 E(ANGL)=215.067 | | E(DIHE)=2227.626 E(IMPR)=73.889 E(VDW )=1461.779 E(ELEC)=-22137.889 | | E(HARM)=0.000 E(CDIH)=3.678 E(NCS )=0.000 E(NOE )=15.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0004 ----------------------- | Etotal =-17578.610 grad(E)=1.541 E(BOND)=562.610 E(ANGL)=214.188 | | E(DIHE)=2227.663 E(IMPR)=74.511 E(VDW )=1463.443 E(ELEC)=-22140.382 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=15.600 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17578.795 grad(E)=1.172 E(BOND)=562.706 E(ANGL)=214.290 | | E(DIHE)=2227.651 E(IMPR)=74.007 E(VDW )=1463.054 E(ELEC)=-22139.821 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=15.583 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17580.345 grad(E)=1.272 E(BOND)=562.749 E(ANGL)=214.190 | | E(DIHE)=2227.724 E(IMPR)=73.976 E(VDW )=1464.282 E(ELEC)=-22142.738 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=15.621 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17580.486 grad(E)=0.950 E(BOND)=562.643 E(ANGL)=214.146 | | E(DIHE)=2227.705 E(IMPR)=73.673 E(VDW )=1463.997 E(ELEC)=-22142.083 | | E(HARM)=0.000 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=15.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17582.047 grad(E)=0.737 E(BOND)=562.959 E(ANGL)=214.351 | | E(DIHE)=2227.760 E(IMPR)=73.221 E(VDW )=1464.656 E(ELEC)=-22144.414 | | E(HARM)=0.000 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=15.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-17582.357 grad(E)=1.057 E(BOND)=563.354 E(ANGL)=214.605 | | E(DIHE)=2227.803 E(IMPR)=73.350 E(VDW )=1465.124 E(ELEC)=-22146.010 | | E(HARM)=0.000 E(CDIH)=3.803 E(NCS )=0.000 E(NOE )=15.614 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17584.036 grad(E)=1.251 E(BOND)=564.342 E(ANGL)=214.896 | | E(DIHE)=2227.876 E(IMPR)=73.131 E(VDW )=1466.456 E(ELEC)=-22150.112 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=15.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17584.054 grad(E)=1.131 E(BOND)=564.220 E(ANGL)=214.847 | | E(DIHE)=2227.869 E(IMPR)=73.037 E(VDW )=1466.330 E(ELEC)=-22149.733 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=15.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17586.092 grad(E)=0.843 E(BOND)=564.765 E(ANGL)=214.595 | | E(DIHE)=2227.872 E(IMPR)=72.828 E(VDW )=1467.608 E(ELEC)=-22153.158 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=15.619 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17586.178 grad(E)=1.016 E(BOND)=564.993 E(ANGL)=214.594 | | E(DIHE)=2227.876 E(IMPR)=73.029 E(VDW )=1467.941 E(ELEC)=-22154.016 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=15.621 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17588.093 grad(E)=0.913 E(BOND)=565.109 E(ANGL)=214.018 | | E(DIHE)=2227.971 E(IMPR)=73.024 E(VDW )=1469.238 E(ELEC)=-22156.935 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=15.636 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17588.121 grad(E)=1.029 E(BOND)=565.185 E(ANGL)=213.977 | | E(DIHE)=2227.986 E(IMPR)=73.150 E(VDW )=1469.422 E(ELEC)=-22157.335 | | E(HARM)=0.000 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=15.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-17589.329 grad(E)=1.294 E(BOND)=565.658 E(ANGL)=213.754 | | E(DIHE)=2228.236 E(IMPR)=73.409 E(VDW )=1470.982 E(ELEC)=-22160.869 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=15.649 | | 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= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-17589.531 grad(E)=0.896 E(BOND)=565.430 E(ANGL)=213.761 | | E(DIHE)=2228.164 E(IMPR)=72.975 E(VDW )=1470.543 E(ELEC)=-22159.900 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=15.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17591.121 grad(E)=0.622 E(BOND)=565.612 E(ANGL)=213.775 | | E(DIHE)=2228.161 E(IMPR)=72.820 E(VDW )=1471.539 E(ELEC)=-22162.435 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=15.636 | | 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= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-17591.599 grad(E)=0.867 E(BOND)=566.103 E(ANGL)=214.015 | | E(DIHE)=2228.167 E(IMPR)=73.068 E(VDW )=1472.494 E(ELEC)=-22164.780 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=15.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17593.071 grad(E)=1.256 E(BOND)=566.116 E(ANGL)=214.103 | | E(DIHE)=2228.145 E(IMPR)=73.553 E(VDW )=1474.653 E(ELEC)=-22168.823 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=15.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17593.156 grad(E)=1.005 E(BOND)=566.031 E(ANGL)=214.025 | | E(DIHE)=2228.148 E(IMPR)=73.255 E(VDW )=1474.233 E(ELEC)=-22168.056 | | E(HARM)=0.000 E(CDIH)=3.632 E(NCS )=0.000 E(NOE )=15.578 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17594.711 grad(E)=0.840 E(BOND)=565.636 E(ANGL)=213.996 | | E(DIHE)=2228.338 E(IMPR)=72.782 E(VDW )=1476.091 E(ELEC)=-22170.710 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=15.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17594.711 grad(E)=0.838 E(BOND)=565.636 E(ANGL)=213.996 | | E(DIHE)=2228.338 E(IMPR)=72.782 E(VDW )=1476.088 E(ELEC)=-22170.706 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=15.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17595.967 grad(E)=0.874 E(BOND)=564.880 E(ANGL)=213.639 | | E(DIHE)=2228.481 E(IMPR)=72.596 E(VDW )=1477.465 E(ELEC)=-22172.147 | | E(HARM)=0.000 E(CDIH)=3.623 E(NCS )=0.000 E(NOE )=15.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17596.004 grad(E)=1.036 E(BOND)=564.772 E(ANGL)=213.597 | | E(DIHE)=2228.511 E(IMPR)=72.694 E(VDW )=1477.747 E(ELEC)=-22172.436 | | E(HARM)=0.000 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=15.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17597.309 grad(E)=0.757 E(BOND)=564.205 E(ANGL)=213.271 | | E(DIHE)=2228.632 E(IMPR)=72.387 E(VDW )=1479.509 E(ELEC)=-22174.373 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=15.456 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17597.309 grad(E)=0.764 E(BOND)=564.203 E(ANGL)=213.269 | | E(DIHE)=2228.633 E(IMPR)=72.391 E(VDW )=1479.526 E(ELEC)=-22174.392 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=15.456 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17598.406 grad(E)=0.539 E(BOND)=564.188 E(ANGL)=213.217 | | E(DIHE)=2228.657 E(IMPR)=72.116 E(VDW )=1480.501 E(ELEC)=-22176.146 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=15.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0002 ----------------------- | Etotal =-17598.847 grad(E)=0.758 E(BOND)=564.428 E(ANGL)=213.319 | | E(DIHE)=2228.694 E(IMPR)=72.158 E(VDW )=1481.648 E(ELEC)=-22178.165 | | E(HARM)=0.000 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=15.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0004 ----------------------- | Etotal =-17599.904 grad(E)=1.147 E(BOND)=565.054 E(ANGL)=213.294 | | E(DIHE)=2228.758 E(IMPR)=72.218 E(VDW )=1483.795 E(ELEC)=-22182.182 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=15.427 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-17600.008 grad(E)=0.866 E(BOND)=564.835 E(ANGL)=213.249 | | E(DIHE)=2228.740 E(IMPR)=71.997 E(VDW )=1483.293 E(ELEC)=-22181.259 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=15.428 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17601.041 grad(E)=0.901 E(BOND)=565.181 E(ANGL)=212.903 | | E(DIHE)=2228.728 E(IMPR)=72.025 E(VDW )=1485.012 E(ELEC)=-22184.089 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=15.441 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17601.054 grad(E)=0.807 E(BOND)=565.126 E(ANGL)=212.923 | | E(DIHE)=2228.729 E(IMPR)=71.947 E(VDW )=1484.840 E(ELEC)=-22183.810 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=15.439 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17602.288 grad(E)=0.588 E(BOND)=565.164 E(ANGL)=212.447 | | E(DIHE)=2228.694 E(IMPR)=71.855 E(VDW )=1486.210 E(ELEC)=-22185.872 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=15.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17602.467 grad(E)=0.797 E(BOND)=565.322 E(ANGL)=212.274 | | E(DIHE)=2228.680 E(IMPR)=72.053 E(VDW )=1486.984 E(ELEC)=-22187.012 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=15.486 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17603.426 grad(E)=1.198 E(BOND)=565.830 E(ANGL)=212.133 | | E(DIHE)=2228.638 E(IMPR)=72.492 E(VDW )=1489.042 E(ELEC)=-22190.846 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=15.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-17603.522 grad(E)=0.902 E(BOND)=565.654 E(ANGL)=212.128 | | E(DIHE)=2228.646 E(IMPR)=72.180 E(VDW )=1488.557 E(ELEC)=-22189.958 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=15.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17604.645 grad(E)=0.685 E(BOND)=566.281 E(ANGL)=212.336 | | E(DIHE)=2228.602 E(IMPR)=72.021 E(VDW )=1490.112 E(ELEC)=-22193.345 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=15.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17604.650 grad(E)=0.729 E(BOND)=566.340 E(ANGL)=212.361 | | E(DIHE)=2228.599 E(IMPR)=72.052 E(VDW )=1490.221 E(ELEC)=-22193.578 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=15.602 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17605.551 grad(E)=0.641 E(BOND)=566.687 E(ANGL)=212.499 | | E(DIHE)=2228.592 E(IMPR)=71.889 E(VDW )=1491.340 E(ELEC)=-22195.987 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=15.645 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17605.598 grad(E)=0.798 E(BOND)=566.831 E(ANGL)=212.567 | | E(DIHE)=2228.591 E(IMPR)=71.974 E(VDW )=1491.667 E(ELEC)=-22196.681 | | E(HARM)=0.000 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=15.658 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17606.611 grad(E)=0.630 E(BOND)=567.069 E(ANGL)=212.660 | | E(DIHE)=2228.577 E(IMPR)=71.804 E(VDW )=1493.097 E(ELEC)=-22199.341 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=15.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17606.616 grad(E)=0.673 E(BOND)=567.104 E(ANGL)=212.677 | | E(DIHE)=2228.576 E(IMPR)=71.831 E(VDW )=1493.205 E(ELEC)=-22199.537 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=15.713 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17607.654 grad(E)=0.511 E(BOND)=566.648 E(ANGL)=212.478 | | E(DIHE)=2228.599 E(IMPR)=71.587 E(VDW )=1494.309 E(ELEC)=-22200.777 | | E(HARM)=0.000 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=15.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-17607.888 grad(E)=0.738 E(BOND)=566.471 E(ANGL)=212.441 | | E(DIHE)=2228.620 E(IMPR)=71.644 E(VDW )=1495.154 E(ELEC)=-22201.702 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=15.751 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17608.819 grad(E)=1.086 E(BOND)=565.870 E(ANGL)=212.229 | | E(DIHE)=2228.717 E(IMPR)=71.697 E(VDW )=1497.196 E(ELEC)=-22203.918 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=15.729 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-17608.891 grad(E)=0.843 E(BOND)=565.943 E(ANGL)=212.239 | | E(DIHE)=2228.695 E(IMPR)=71.518 E(VDW )=1496.759 E(ELEC)=-22203.452 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=15.734 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17609.904 grad(E)=0.758 E(BOND)=565.745 E(ANGL)=212.273 | | E(DIHE)=2228.711 E(IMPR)=71.522 E(VDW )=1498.377 E(ELEC)=-22205.884 | | E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=15.690 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17609.904 grad(E)=0.766 E(BOND)=565.746 E(ANGL)=212.275 | | E(DIHE)=2228.711 E(IMPR)=71.529 E(VDW )=1498.394 E(ELEC)=-22205.910 | | E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=15.690 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17610.857 grad(E)=0.661 E(BOND)=565.782 E(ANGL)=212.524 | | E(DIHE)=2228.646 E(IMPR)=71.489 E(VDW )=1499.773 E(ELEC)=-22208.392 | | E(HARM)=0.000 E(CDIH)=3.678 E(NCS )=0.000 E(NOE )=15.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17610.877 grad(E)=0.760 E(BOND)=565.816 E(ANGL)=212.586 | | E(DIHE)=2228.636 E(IMPR)=71.565 E(VDW )=1500.005 E(ELEC)=-22208.801 | | E(HARM)=0.000 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=15.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17611.638 grad(E)=0.840 E(BOND)=565.838 E(ANGL)=212.757 | | E(DIHE)=2228.593 E(IMPR)=71.653 E(VDW )=1501.654 E(ELEC)=-22211.392 | | E(HARM)=0.000 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=15.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17611.670 grad(E)=0.688 E(BOND)=565.803 E(ANGL)=212.706 | | E(DIHE)=2228.599 E(IMPR)=71.538 E(VDW )=1501.374 E(ELEC)=-22210.959 | | E(HARM)=0.000 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=15.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17612.551 grad(E)=0.461 E(BOND)=565.620 E(ANGL)=212.622 | | E(DIHE)=2228.626 E(IMPR)=71.385 E(VDW )=1502.514 E(ELEC)=-22212.542 | | E(HARM)=0.000 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=15.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-17612.669 grad(E)=0.604 E(BOND)=565.629 E(ANGL)=212.641 | | E(DIHE)=2228.642 E(IMPR)=71.464 E(VDW )=1503.119 E(ELEC)=-22213.369 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=15.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-17613.549 grad(E)=0.672 E(BOND)=565.482 E(ANGL)=212.453 | | E(DIHE)=2228.723 E(IMPR)=71.521 E(VDW )=1504.470 E(ELEC)=-22215.338 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=15.479 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17613.569 grad(E)=0.782 E(BOND)=565.492 E(ANGL)=212.442 | | E(DIHE)=2228.738 E(IMPR)=71.601 E(VDW )=1504.708 E(ELEC)=-22215.680 | | E(HARM)=0.000 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=15.470 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17614.343 grad(E)=0.739 E(BOND)=565.901 E(ANGL)=212.338 | | E(DIHE)=2228.758 E(IMPR)=71.610 E(VDW )=1506.418 E(ELEC)=-22218.418 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=15.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17614.358 grad(E)=0.642 E(BOND)=565.829 E(ANGL)=212.337 | | E(DIHE)=2228.755 E(IMPR)=71.539 E(VDW )=1506.207 E(ELEC)=-22218.083 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=15.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17615.152 grad(E)=0.471 E(BOND)=566.261 E(ANGL)=212.276 | | E(DIHE)=2228.706 E(IMPR)=71.549 E(VDW )=1507.247 E(ELEC)=-22220.199 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=15.376 | | 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= 114 ------ stepsize= 0.0002 ----------------------- | Etotal =-17615.404 grad(E)=0.688 E(BOND)=566.842 E(ANGL)=212.320 | | E(DIHE)=2228.664 E(IMPR)=71.778 E(VDW )=1508.261 E(ELEC)=-22222.230 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=15.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-17615.960 grad(E)=1.074 E(BOND)=567.687 E(ANGL)=212.208 | | E(DIHE)=2228.858 E(IMPR)=71.995 E(VDW )=1510.358 E(ELEC)=-22225.950 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=15.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-17616.116 grad(E)=0.698 E(BOND)=567.359 E(ANGL)=212.205 | | E(DIHE)=2228.794 E(IMPR)=71.700 E(VDW )=1509.684 E(ELEC)=-22224.766 | | E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=15.302 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17616.927 grad(E)=0.600 E(BOND)=567.457 E(ANGL)=211.973 | | E(DIHE)=2228.941 E(IMPR)=71.506 E(VDW )=1511.068 E(ELEC)=-22226.760 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=15.275 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17616.943 grad(E)=0.689 E(BOND)=567.500 E(ANGL)=211.954 | | E(DIHE)=2228.966 E(IMPR)=71.539 E(VDW )=1511.295 E(ELEC)=-22227.083 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=15.271 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17617.601 grad(E)=0.828 E(BOND)=567.479 E(ANGL)=211.767 | | E(DIHE)=2228.976 E(IMPR)=71.580 E(VDW )=1512.835 E(ELEC)=-22229.131 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=15.255 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17617.623 grad(E)=0.693 E(BOND)=567.458 E(ANGL)=211.780 | | E(DIHE)=2228.973 E(IMPR)=71.493 E(VDW )=1512.596 E(ELEC)=-22228.817 | | E(HARM)=0.000 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=15.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17618.384 grad(E)=0.527 E(BOND)=567.492 E(ANGL)=211.788 | | E(DIHE)=2228.937 E(IMPR)=71.410 E(VDW )=1513.891 E(ELEC)=-22230.796 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=15.254 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17618.395 grad(E)=0.590 E(BOND)=567.519 E(ANGL)=211.802 | | E(DIHE)=2228.933 E(IMPR)=71.451 E(VDW )=1514.065 E(ELEC)=-22231.060 | | E(HARM)=0.000 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=15.254 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17619.215 grad(E)=0.415 E(BOND)=567.596 E(ANGL)=212.003 | | E(DIHE)=2228.966 E(IMPR)=71.290 E(VDW )=1515.094 E(ELEC)=-22233.038 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=15.260 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-17619.437 grad(E)=0.583 E(BOND)=567.831 E(ANGL)=212.285 | | E(DIHE)=2229.000 E(IMPR)=71.324 E(VDW )=1515.988 E(ELEC)=-22234.727 | | E(HARM)=0.000 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=15.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0004 ----------------------- | Etotal =-17620.310 grad(E)=0.849 E(BOND)=567.517 E(ANGL)=211.910 | | E(DIHE)=2229.031 E(IMPR)=71.792 E(VDW )=1517.928 E(ELEC)=-22237.340 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=15.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17620.327 grad(E)=0.743 E(BOND)=567.520 E(ANGL)=211.932 | | E(DIHE)=2229.027 E(IMPR)=71.678 E(VDW )=1517.691 E(ELEC)=-22237.026 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=15.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17620.768 grad(E)=0.952 E(BOND)=567.257 E(ANGL)=211.554 | | E(DIHE)=2228.969 E(IMPR)=72.066 E(VDW )=1519.385 E(ELEC)=-22238.914 | | E(HARM)=0.000 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=15.319 | | 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-17620.919 grad(E)=0.581 E(BOND)=567.296 E(ANGL)=211.649 | | E(DIHE)=2228.987 E(IMPR)=71.728 E(VDW )=1518.812 E(ELEC)=-22238.282 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=15.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0001 ----------------------- | Etotal =-17621.475 grad(E)=0.428 E(BOND)=567.098 E(ANGL)=211.408 | | E(DIHE)=2228.927 E(IMPR)=71.648 E(VDW )=1519.510 E(ELEC)=-22239.003 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=15.330 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-17621.711 grad(E)=0.631 E(BOND)=567.000 E(ANGL)=211.201 | | E(DIHE)=2228.857 E(IMPR)=71.738 E(VDW )=1520.360 E(ELEC)=-22239.866 | | E(HARM)=0.000 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=15.359 | | 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= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-17622.034 grad(E)=1.025 E(BOND)=567.272 E(ANGL)=211.177 | | E(DIHE)=2228.768 E(IMPR)=71.981 E(VDW )=1521.938 E(ELEC)=-22242.242 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=15.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-17622.208 grad(E)=0.601 E(BOND)=567.126 E(ANGL)=211.157 | | E(DIHE)=2228.800 E(IMPR)=71.678 E(VDW )=1521.348 E(ELEC)=-22241.361 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=15.393 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17622.842 grad(E)=0.424 E(BOND)=567.404 E(ANGL)=211.239 | | E(DIHE)=2228.771 E(IMPR)=71.629 E(VDW )=1522.271 E(ELEC)=-22243.210 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=15.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17622.964 grad(E)=0.583 E(BOND)=567.680 E(ANGL)=211.355 | | E(DIHE)=2228.753 E(IMPR)=71.736 E(VDW )=1522.897 E(ELEC)=-22244.448 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=15.441 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-17623.510 grad(E)=0.790 E(BOND)=568.124 E(ANGL)=211.146 | | E(DIHE)=2228.757 E(IMPR)=72.024 E(VDW )=1524.456 E(ELEC)=-22247.111 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=15.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-17623.540 grad(E)=0.635 E(BOND)=568.018 E(ANGL)=211.169 | | E(DIHE)=2228.756 E(IMPR)=71.882 E(VDW )=1524.165 E(ELEC)=-22246.617 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=15.474 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17624.228 grad(E)=0.474 E(BOND)=568.192 E(ANGL)=210.746 | | E(DIHE)=2228.848 E(IMPR)=71.836 E(VDW )=1525.447 E(ELEC)=-22248.421 | | E(HARM)=0.000 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=15.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17624.255 grad(E)=0.567 E(BOND)=568.270 E(ANGL)=210.669 | | E(DIHE)=2228.871 E(IMPR)=71.896 E(VDW )=1525.759 E(ELEC)=-22248.853 | | E(HARM)=0.000 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=15.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17624.898 grad(E)=0.529 E(BOND)=568.402 E(ANGL)=210.246 | | E(DIHE)=2228.835 E(IMPR)=71.961 E(VDW )=1527.021 E(ELEC)=-22250.525 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=15.523 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17624.907 grad(E)=0.595 E(BOND)=568.438 E(ANGL)=210.203 | | E(DIHE)=2228.830 E(IMPR)=72.012 E(VDW )=1527.190 E(ELEC)=-22250.746 | | E(HARM)=0.000 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=15.525 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17625.370 grad(E)=0.801 E(BOND)=568.729 E(ANGL)=209.923 | | E(DIHE)=2228.700 E(IMPR)=72.333 E(VDW )=1528.671 E(ELEC)=-22252.869 | | E(HARM)=0.000 E(CDIH)=3.623 E(NCS )=0.000 E(NOE )=15.519 | | 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= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-17625.412 grad(E)=0.609 E(BOND)=568.635 E(ANGL)=209.968 | | E(DIHE)=2228.728 E(IMPR)=72.167 E(VDW )=1528.337 E(ELEC)=-22252.395 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=15.520 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17625.970 grad(E)=0.487 E(BOND)=568.898 E(ANGL)=209.981 | | E(DIHE)=2228.681 E(IMPR)=72.197 E(VDW )=1529.453 E(ELEC)=-22254.302 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=15.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17625.976 grad(E)=0.538 E(BOND)=568.941 E(ANGL)=209.991 | | E(DIHE)=2228.676 E(IMPR)=72.235 E(VDW )=1529.582 E(ELEC)=-22254.520 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=15.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17626.487 grad(E)=0.517 E(BOND)=569.008 E(ANGL)=210.127 | | E(DIHE)=2228.716 E(IMPR)=72.294 E(VDW )=1530.448 E(ELEC)=-22256.196 | | E(HARM)=0.000 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=15.494 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17626.499 grad(E)=0.602 E(BOND)=569.038 E(ANGL)=210.162 | | E(DIHE)=2228.723 E(IMPR)=72.351 E(VDW )=1530.602 E(ELEC)=-22256.491 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=15.492 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17627.099 grad(E)=0.436 E(BOND)=568.934 E(ANGL)=210.249 | | E(DIHE)=2228.735 E(IMPR)=72.285 E(VDW )=1531.562 E(ELEC)=-22257.961 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=15.475 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17627.112 grad(E)=0.499 E(BOND)=568.940 E(ANGL)=210.280 | | E(DIHE)=2228.738 E(IMPR)=72.321 E(VDW )=1531.731 E(ELEC)=-22258.216 | | E(HARM)=0.000 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=15.472 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17627.700 grad(E)=0.377 E(BOND)=568.529 E(ANGL)=210.206 | | E(DIHE)=2228.644 E(IMPR)=72.315 E(VDW )=1532.395 E(ELEC)=-22258.852 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=15.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17627.791 grad(E)=0.521 E(BOND)=568.370 E(ANGL)=210.211 | | E(DIHE)=2228.591 E(IMPR)=72.423 E(VDW )=1532.785 E(ELEC)=-22259.217 | | E(HARM)=0.000 E(CDIH)=3.594 E(NCS )=0.000 E(NOE )=15.453 | | 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= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-17628.244 grad(E)=0.799 E(BOND)=568.001 E(ANGL)=210.307 | | E(DIHE)=2228.603 E(IMPR)=72.488 E(VDW )=1533.890 E(ELEC)=-22260.557 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=15.425 | | 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= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-17628.301 grad(E)=0.586 E(BOND)=568.058 E(ANGL)=210.261 | | E(DIHE)=2228.599 E(IMPR)=72.364 E(VDW )=1533.611 E(ELEC)=-22260.223 | | E(HARM)=0.000 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=15.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17628.787 grad(E)=0.561 E(BOND)=568.043 E(ANGL)=210.363 | | E(DIHE)=2228.645 E(IMPR)=72.349 E(VDW )=1534.502 E(ELEC)=-22261.705 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=15.406 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17628.788 grad(E)=0.536 E(BOND)=568.040 E(ANGL)=210.355 | | E(DIHE)=2228.643 E(IMPR)=72.335 E(VDW )=1534.463 E(ELEC)=-22261.641 | | E(HARM)=0.000 E(CDIH)=3.610 E(NCS )=0.000 E(NOE )=15.407 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17629.274 grad(E)=0.454 E(BOND)=568.269 E(ANGL)=210.426 | | E(DIHE)=2228.669 E(IMPR)=72.353 E(VDW )=1535.171 E(ELEC)=-22263.152 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=15.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17629.292 grad(E)=0.544 E(BOND)=568.344 E(ANGL)=210.456 | | E(DIHE)=2228.676 E(IMPR)=72.412 E(VDW )=1535.337 E(ELEC)=-22263.500 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=15.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17629.698 grad(E)=0.637 E(BOND)=568.701 E(ANGL)=210.455 | | E(DIHE)=2228.676 E(IMPR)=72.581 E(VDW )=1536.134 E(ELEC)=-22265.166 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=15.347 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17629.714 grad(E)=0.526 E(BOND)=568.628 E(ANGL)=210.446 | | E(DIHE)=2228.676 E(IMPR)=72.498 E(VDW )=1536.003 E(ELEC)=-22264.895 | | E(HARM)=0.000 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=15.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17630.199 grad(E)=0.403 E(BOND)=568.718 E(ANGL)=210.286 | | E(DIHE)=2228.634 E(IMPR)=72.544 E(VDW )=1536.588 E(ELEC)=-22265.840 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=15.326 | | 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= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17630.229 grad(E)=0.502 E(BOND)=568.779 E(ANGL)=210.258 | | E(DIHE)=2228.622 E(IMPR)=72.623 E(VDW )=1536.776 E(ELEC)=-22266.139 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=15.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-17630.583 grad(E)=0.676 E(BOND)=568.717 E(ANGL)=210.156 | | E(DIHE)=2228.616 E(IMPR)=72.792 E(VDW )=1537.488 E(ELEC)=-22267.194 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=15.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-17630.607 grad(E)=0.533 E(BOND)=568.714 E(ANGL)=210.166 | | E(DIHE)=2228.617 E(IMPR)=72.693 E(VDW )=1537.346 E(ELEC)=-22266.985 | | E(HARM)=0.000 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=15.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17631.115 grad(E)=0.338 E(BOND)=568.681 E(ANGL)=210.171 | | E(DIHE)=2228.667 E(IMPR)=72.572 E(VDW )=1537.940 E(ELEC)=-22268.016 | | E(HARM)=0.000 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=15.291 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17631.184 grad(E)=0.431 E(BOND)=568.727 E(ANGL)=210.213 | | E(DIHE)=2228.695 E(IMPR)=72.595 E(VDW )=1538.260 E(ELEC)=-22268.559 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=15.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17631.707 grad(E)=0.333 E(BOND)=568.998 E(ANGL)=210.445 | | E(DIHE)=2228.623 E(IMPR)=72.507 E(VDW )=1538.879 E(ELEC)=-22270.037 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=15.291 | | 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= 166 ------ stepsize= 0.0002 ----------------------- | Etotal =-17631.801 grad(E)=0.469 E(BOND)=569.264 E(ANGL)=210.653 | | E(DIHE)=2228.580 E(IMPR)=72.526 E(VDW )=1539.283 E(ELEC)=-22270.983 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=15.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0004 ----------------------- | Etotal =-17631.928 grad(E)=1.088 E(BOND)=569.453 E(ANGL)=210.816 | | E(DIHE)=2228.560 E(IMPR)=72.655 E(VDW )=1540.344 E(ELEC)=-22272.613 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=15.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0002 ----------------------- | Etotal =-17632.145 grad(E)=0.572 E(BOND)=569.325 E(ANGL)=210.717 | | E(DIHE)=2228.567 E(IMPR)=72.404 E(VDW )=1539.871 E(ELEC)=-22271.893 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=15.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0001 ----------------------- | Etotal =-17632.586 grad(E)=0.354 E(BOND)=569.241 E(ANGL)=210.649 | | E(DIHE)=2228.585 E(IMPR)=72.105 E(VDW )=1540.470 E(ELEC)=-22272.496 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=15.299 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17632.624 grad(E)=0.438 E(BOND)=569.247 E(ANGL)=210.646 | | E(DIHE)=2228.593 E(IMPR)=72.053 E(VDW )=1540.708 E(ELEC)=-22272.733 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=15.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17632.989 grad(E)=0.383 E(BOND)=569.096 E(ANGL)=210.550 | | E(DIHE)=2228.579 E(IMPR)=71.925 E(VDW )=1541.179 E(ELEC)=-22273.185 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=15.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17633.023 grad(E)=0.511 E(BOND)=569.060 E(ANGL)=210.527 | | E(DIHE)=2228.574 E(IMPR)=71.941 E(VDW )=1541.376 E(ELEC)=-22273.371 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=15.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17633.413 grad(E)=0.452 E(BOND)=569.032 E(ANGL)=210.489 | | E(DIHE)=2228.621 E(IMPR)=71.811 E(VDW )=1542.073 E(ELEC)=-22274.310 | | E(HARM)=0.000 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=15.321 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17633.414 grad(E)=0.443 E(BOND)=569.031 E(ANGL)=210.489 | | E(DIHE)=2228.620 E(IMPR)=71.809 E(VDW )=1542.059 E(ELEC)=-22274.291 | | E(HARM)=0.000 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=15.321 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17633.812 grad(E)=0.354 E(BOND)=569.074 E(ANGL)=210.570 | | E(DIHE)=2228.675 E(IMPR)=71.720 E(VDW )=1542.571 E(ELEC)=-22275.304 | | E(HARM)=0.000 E(CDIH)=3.551 E(NCS )=0.000 E(NOE )=15.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-17633.857 grad(E)=0.478 E(BOND)=569.131 E(ANGL)=210.633 | | E(DIHE)=2228.701 E(IMPR)=71.754 E(VDW )=1542.815 E(ELEC)=-22275.780 | | E(HARM)=0.000 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=15.335 | | 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-17634.172 grad(E)=0.646 E(BOND)=569.056 E(ANGL)=210.729 | | E(DIHE)=2228.646 E(IMPR)=71.884 E(VDW )=1543.568 E(ELEC)=-22276.964 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=15.343 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-17634.201 grad(E)=0.490 E(BOND)=569.054 E(ANGL)=210.694 | | E(DIHE)=2228.658 E(IMPR)=71.790 E(VDW )=1543.398 E(ELEC)=-22276.698 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=15.341 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17634.586 grad(E)=0.383 E(BOND)=568.804 E(ANGL)=210.661 | | E(DIHE)=2228.552 E(IMPR)=71.870 E(VDW )=1543.925 E(ELEC)=-22277.314 | | E(HARM)=0.000 E(CDIH)=3.570 E(NCS )=0.000 E(NOE )=15.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17634.592 grad(E)=0.430 E(BOND)=568.781 E(ANGL)=210.664 | | E(DIHE)=2228.538 E(IMPR)=71.907 E(VDW )=1543.998 E(ELEC)=-22277.398 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=15.346 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17634.927 grad(E)=0.458 E(BOND)=568.630 E(ANGL)=210.611 | | E(DIHE)=2228.525 E(IMPR)=71.941 E(VDW )=1544.344 E(ELEC)=-22277.906 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=15.355 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17634.931 grad(E)=0.508 E(BOND)=568.620 E(ANGL)=210.610 | | E(DIHE)=2228.524 E(IMPR)=71.966 E(VDW )=1544.385 E(ELEC)=-22277.965 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=15.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17635.263 grad(E)=0.419 E(BOND)=568.755 E(ANGL)=210.643 | | E(DIHE)=2228.535 E(IMPR)=71.858 E(VDW )=1544.707 E(ELEC)=-22278.699 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=15.371 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17635.263 grad(E)=0.411 E(BOND)=568.751 E(ANGL)=210.642 | | E(DIHE)=2228.535 E(IMPR)=71.855 E(VDW )=1544.700 E(ELEC)=-22278.685 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=15.371 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17635.584 grad(E)=0.319 E(BOND)=569.012 E(ANGL)=210.717 | | E(DIHE)=2228.463 E(IMPR)=71.856 E(VDW )=1544.834 E(ELEC)=-22279.405 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=15.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0002 ----------------------- | Etotal =-17635.683 grad(E)=0.478 E(BOND)=569.316 E(ANGL)=210.828 | | E(DIHE)=2228.397 E(IMPR)=71.950 E(VDW )=1544.962 E(ELEC)=-22280.079 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=15.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17635.925 grad(E)=0.622 E(BOND)=569.772 E(ANGL)=210.964 | | E(DIHE)=2228.273 E(IMPR)=72.124 E(VDW )=1545.204 E(ELEC)=-22281.218 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=15.390 | | 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= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-17635.978 grad(E)=0.412 E(BOND)=569.614 E(ANGL)=210.910 | | E(DIHE)=2228.309 E(IMPR)=71.988 E(VDW )=1545.130 E(ELEC)=-22280.881 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=15.388 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17636.297 grad(E)=0.286 E(BOND)=569.546 E(ANGL)=210.768 | | E(DIHE)=2228.337 E(IMPR)=71.875 E(VDW )=1545.262 E(ELEC)=-22281.030 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=15.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0002 ----------------------- | Etotal =-17636.402 grad(E)=0.386 E(BOND)=569.550 E(ANGL)=210.673 | | E(DIHE)=2228.367 E(IMPR)=71.846 E(VDW )=1545.397 E(ELEC)=-22281.176 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=15.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17636.792 grad(E)=0.426 E(BOND)=569.515 E(ANGL)=210.484 | | E(DIHE)=2228.418 E(IMPR)=71.764 E(VDW )=1545.598 E(ELEC)=-22281.463 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=15.349 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17636.793 grad(E)=0.442 E(BOND)=569.518 E(ANGL)=210.479 | | E(DIHE)=2228.420 E(IMPR)=71.768 E(VDW )=1545.605 E(ELEC)=-22281.474 | | E(HARM)=0.000 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=15.348 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-17637.011 grad(E)=0.699 E(BOND)=569.621 E(ANGL)=210.538 | | E(DIHE)=2228.400 E(IMPR)=71.957 E(VDW )=1545.899 E(ELEC)=-22282.269 | | E(HARM)=0.000 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=15.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-17637.064 grad(E)=0.467 E(BOND)=569.569 E(ANGL)=210.507 | | E(DIHE)=2228.405 E(IMPR)=71.817 E(VDW )=1545.808 E(ELEC)=-22282.027 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=15.335 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17637.376 grad(E)=0.350 E(BOND)=569.579 E(ANGL)=210.650 | | E(DIHE)=2228.411 E(IMPR)=71.802 E(VDW )=1546.088 E(ELEC)=-22282.735 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=15.317 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17637.384 grad(E)=0.403 E(BOND)=569.592 E(ANGL)=210.682 | | E(DIHE)=2228.412 E(IMPR)=71.829 E(VDW )=1546.139 E(ELEC)=-22282.863 | | E(HARM)=0.000 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=15.314 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17637.685 grad(E)=0.331 E(BOND)=569.386 E(ANGL)=210.799 | | E(DIHE)=2228.498 E(IMPR)=71.704 E(VDW )=1546.424 E(ELEC)=-22283.317 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=15.292 | | 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= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17637.707 grad(E)=0.424 E(BOND)=569.334 E(ANGL)=210.852 | | E(DIHE)=2228.530 E(IMPR)=71.707 E(VDW )=1546.528 E(ELEC)=-22283.478 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=15.285 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17637.974 grad(E)=0.467 E(BOND)=568.993 E(ANGL)=210.807 | | E(DIHE)=2228.635 E(IMPR)=71.726 E(VDW )=1546.911 E(ELEC)=-22283.862 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=15.251 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17637.982 grad(E)=0.393 E(BOND)=569.034 E(ANGL)=210.808 | | E(DIHE)=2228.619 E(IMPR)=71.691 E(VDW )=1546.853 E(ELEC)=-22283.805 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=15.256 | | 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 | ------------------------------------------------------------------------------- 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. = 0.015, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.015, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.015, #(violat.> 0.4)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.4)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.015, #(violat.> 0.3)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.3)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 6 ========== set-i-atoms 5 GLY HA2 set-j-atoms 6 GLU HN R= 3.207 NOE= 0.00 (- 0.00/+ 2.99) Delta= -0.217 E(NOE)= 2.354 NOEPRI: RMS diff. = 0.015, #(violat.> 0.2)= 1 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.2)= 1 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 6 ========== set-i-atoms 5 GLY HA2 set-j-atoms 6 GLU HN R= 3.207 NOE= 0.00 (- 0.00/+ 2.99) Delta= -0.217 E(NOE)= 2.354 ========== spectrum 1 restraint 9 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.654 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.104 E(NOE)= 0.545 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 3.991 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.101 E(NOE)= 0.511 ========== spectrum 1 restraint 82 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.101 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.151 E(NOE)= 1.146 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.633 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.113 E(NOE)= 0.641 ========== spectrum 1 restraint 620 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 4.014 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.124 E(NOE)= 0.768 ========== spectrum 1 restraint 649 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.403 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.173 E(NOE)= 1.502 ========== spectrum 1 restraint 681 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.094 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.144 E(NOE)= 1.037 ========== spectrum 1 restraint 887 ========== set-i-atoms 28 PHE HA set-j-atoms 31 TYR HE1 31 TYR HE2 R= 5.959 NOE= 0.00 (- 0.00/+ 5.83) Delta= -0.129 E(NOE)= 0.833 NOEPRI: RMS diff. = 0.015, #(violat.> 0.1)= 9 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.1)= 9 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 9.00000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.153144E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 0 RMS deviation= 0.637 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.637124 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 5 C | 6 N ) 1.265 1.329 -0.064 1.014 250.000 ( 33 C | 34 N ) 1.273 1.329 -0.056 0.773 250.000 ( 56 C | 57 N ) 1.273 1.329 -0.056 0.792 250.000 ( 89 C | 90 N ) 1.276 1.329 -0.053 0.710 250.000 ( 96 CA | 96 CB ) 1.597 1.540 0.057 0.805 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186878E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 6 HN | 6 N | 6 CA ) 124.410 119.237 5.173 0.408 50.000 ( 5 C | 6 N | 6 HN ) 111.619 119.249 -7.630 0.887 50.000 ( 53 HH21| 53 NH2 | 53 HH22) 114.111 120.002 -5.890 0.528 50.000 ( 68 N | 68 CA | 68 HA ) 99.464 108.051 -8.587 1.123 50.000 ( 68 CB | 68 CA | 68 C ) 115.904 110.109 5.794 2.557 250.000 ( 88 HH11| 88 NH1 | 88 HH12) 114.887 120.002 -5.115 0.398 50.000 ( 90 HH21| 90 NH2 | 90 HH22) 114.958 120.002 -5.044 0.387 50.000 ( 99 N | 99 CA | 99 HA ) 102.727 108.051 -5.324 0.432 50.000 ( 99 HA | 99 CA | 99 C ) 103.588 108.991 -5.403 0.445 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 9 RMS deviation= 1.028 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.02791 (real) X-PLOR> evaluate ($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 ( 11 CA | 11 C | 12 N | 12 CA ) 166.481 180.000 13.519 5.567 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -174.085 180.000 -5.915 1.066 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 172.707 180.000 7.293 1.620 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) 174.565 180.000 5.435 0.900 100.000 0 ( 30 CA | 30 C | 31 N | 31 CA ) -174.560 180.000 -5.440 0.902 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 167.516 180.000 12.484 4.747 100.000 0 ( 33 CA | 33 C | 34 N | 34 CA ) -173.290 180.000 -6.710 1.371 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -174.342 180.000 -5.658 0.975 100.000 0 ( 37 CA | 37 C | 38 N | 38 CA ) 174.589 180.000 5.411 0.892 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -171.246 180.000 -8.754 2.334 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -174.904 180.000 -5.096 0.791 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -172.143 180.000 -7.857 1.880 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) -173.745 180.000 -6.255 1.192 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 173.569 180.000 6.431 1.260 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -173.420 180.000 -6.580 1.319 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -174.855 180.000 -5.145 0.806 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -172.782 180.000 -7.218 1.587 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) 174.944 180.000 5.056 0.779 100.000 0 ( 69 CA | 69 C | 70 N | 70 CA ) -173.111 180.000 -6.889 1.446 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 174.177 180.000 5.823 1.033 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 172.178 180.000 7.822 1.864 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) -173.135 180.000 -6.865 1.436 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) 173.230 180.000 6.770 1.396 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -173.678 180.000 -6.322 1.217 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 24 RMS deviation= 1.442 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.44175 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 24.0000 (real) X-PLOR> X-PLOR> if ($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 4905 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4905 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 173161 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3498.430 grad(E)=2.524 E(BOND)=51.045 E(ANGL)=168.565 | | E(DIHE)=445.724 E(IMPR)=71.691 E(VDW )=-482.510 E(ELEC)=-3771.763 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=15.256 | | 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 | ------------------------------------------------------------------------------- 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 4905 ASSFIL: file /u/volkman/at1g16640/9valid/9a/refined_input/refined_5.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 4905 current= 0 HEAP: maximum use= 2331793 current use= 822672 X-PLOR: total CPU time= 958.6900 s X-PLOR: entry time at 09:06:11 28-Dec-04 X-PLOR: exit time at 09:22:10 28-Dec-04