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 10:24:09 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_17.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_17.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_17.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_17.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/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_17.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 4466.92 COOR>REMARK E-NOE_restraints: 22.4506 COOR>REMARK E-CDIH_restraints: 3.47142 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.857765E-02 COOR>REMARK RMS-CDIH_restraints: 0.629042 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 4 12 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 08:58:50 created by user: COOR>ATOM 1 HA MET 1 1.626 -0.722 -1.912 1.00 0.00 COOR>ATOM 2 CB MET 1 2.005 1.390 -1.882 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 20:33:05 $ X-PLOR>!$RCSfile: waterrefine17.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 46.181000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -0.594000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 18.569000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -15.414000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.665000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -40.339000 X-PLOR>evaluate ($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= 1749(MAXA= 36000) NBOND= 1749(MAXB= 36000) NTHETA= 3088(MAXT= 36000) NGRP= 128(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= 2397(MAXA= 36000) NBOND= 2181(MAXB= 36000) NTHETA= 3304(MAXT= 36000) NGRP= 344(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= 1887(MAXA= 36000) NBOND= 1841(MAXB= 36000) NTHETA= 3134(MAXT= 36000) NGRP= 174(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= 2535(MAXA= 36000) NBOND= 2273(MAXB= 36000) NTHETA= 3350(MAXT= 36000) NGRP= 390(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= 1965(MAXA= 36000) NBOND= 1893(MAXB= 36000) NTHETA= 3160(MAXT= 36000) NGRP= 200(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= 2613(MAXA= 36000) NBOND= 2325(MAXB= 36000) NTHETA= 3376(MAXT= 36000) NGRP= 416(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= 1965(MAXA= 36000) NBOND= 1893(MAXB= 36000) NTHETA= 3160(MAXT= 36000) NGRP= 200(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= 2613(MAXA= 36000) NBOND= 2325(MAXB= 36000) NTHETA= 3376(MAXT= 36000) NGRP= 416(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= 2319(MAXA= 36000) NBOND= 2129(MAXB= 36000) NTHETA= 3278(MAXT= 36000) NGRP= 318(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= 2967(MAXA= 36000) NBOND= 2561(MAXB= 36000) NTHETA= 3494(MAXT= 36000) NGRP= 534(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= 2550(MAXA= 36000) NBOND= 2283(MAXB= 36000) NTHETA= 3355(MAXT= 36000) NGRP= 395(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= 3198(MAXA= 36000) NBOND= 2715(MAXB= 36000) NTHETA= 3571(MAXT= 36000) NGRP= 611(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2565(MAXA= 36000) NBOND= 2293(MAXB= 36000) NTHETA= 3360(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3213(MAXA= 36000) NBOND= 2725(MAXB= 36000) NTHETA= 3576(MAXT= 36000) NGRP= 616(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2589(MAXA= 36000) NBOND= 2309(MAXB= 36000) NTHETA= 3368(MAXT= 36000) NGRP= 408(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= 3237(MAXA= 36000) NBOND= 2741(MAXB= 36000) NTHETA= 3584(MAXT= 36000) NGRP= 624(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= 2649(MAXA= 36000) NBOND= 2349(MAXB= 36000) NTHETA= 3388(MAXT= 36000) NGRP= 428(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= 3297(MAXA= 36000) NBOND= 2781(MAXB= 36000) NTHETA= 3604(MAXT= 36000) NGRP= 644(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= 2649(MAXA= 36000) NBOND= 2349(MAXB= 36000) NTHETA= 3388(MAXT= 36000) NGRP= 428(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= 3297(MAXA= 36000) NBOND= 2781(MAXB= 36000) NTHETA= 3604(MAXT= 36000) NGRP= 644(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= 2649(MAXA= 36000) NBOND= 2349(MAXB= 36000) NTHETA= 3388(MAXT= 36000) NGRP= 428(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= 3297(MAXA= 36000) NBOND= 2781(MAXB= 36000) NTHETA= 3604(MAXT= 36000) NGRP= 644(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= 2781(MAXA= 36000) NBOND= 2437(MAXB= 36000) NTHETA= 3432(MAXT= 36000) NGRP= 472(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= 3429(MAXA= 36000) NBOND= 2869(MAXB= 36000) NTHETA= 3648(MAXT= 36000) NGRP= 688(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= 2967(MAXA= 36000) NBOND= 2561(MAXB= 36000) NTHETA= 3494(MAXT= 36000) NGRP= 534(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= 3615(MAXA= 36000) NBOND= 2993(MAXB= 36000) NTHETA= 3710(MAXT= 36000) NGRP= 750(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= 3066(MAXA= 36000) NBOND= 2627(MAXB= 36000) NTHETA= 3527(MAXT= 36000) NGRP= 567(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= 3714(MAXA= 36000) NBOND= 3059(MAXB= 36000) NTHETA= 3743(MAXT= 36000) NGRP= 783(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= 3066(MAXA= 36000) NBOND= 2627(MAXB= 36000) NTHETA= 3527(MAXT= 36000) NGRP= 567(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= 3714(MAXA= 36000) NBOND= 3059(MAXB= 36000) NTHETA= 3743(MAXT= 36000) NGRP= 783(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= 3213(MAXA= 36000) NBOND= 2725(MAXB= 36000) NTHETA= 3576(MAXT= 36000) NGRP= 616(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3861(MAXA= 36000) NBOND= 3157(MAXB= 36000) NTHETA= 3792(MAXT= 36000) NGRP= 832(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= 3219(MAXA= 36000) NBOND= 2729(MAXB= 36000) NTHETA= 3578(MAXT= 36000) NGRP= 618(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= 3867(MAXA= 36000) NBOND= 3161(MAXB= 36000) NTHETA= 3794(MAXT= 36000) NGRP= 834(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= 3405(MAXA= 36000) NBOND= 2853(MAXB= 36000) NTHETA= 3640(MAXT= 36000) NGRP= 680(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= 4053(MAXA= 36000) NBOND= 3285(MAXB= 36000) NTHETA= 3856(MAXT= 36000) NGRP= 896(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= 3405(MAXA= 36000) NBOND= 2853(MAXB= 36000) NTHETA= 3640(MAXT= 36000) NGRP= 680(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= 4053(MAXA= 36000) NBOND= 3285(MAXB= 36000) NTHETA= 3856(MAXT= 36000) NGRP= 896(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= 3510(MAXA= 36000) NBOND= 2923(MAXB= 36000) NTHETA= 3675(MAXT= 36000) NGRP= 715(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= 4158(MAXA= 36000) NBOND= 3355(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 931(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= 3693(MAXA= 36000) NBOND= 3045(MAXB= 36000) NTHETA= 3736(MAXT= 36000) NGRP= 776(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= 4341(MAXA= 36000) NBOND= 3477(MAXB= 36000) NTHETA= 3952(MAXT= 36000) NGRP= 992(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4371(MAXA= 36000) NBOND= 3497(MAXB= 36000) NTHETA= 3962(MAXT= 36000) NGRP= 1002(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4371(MAXA= 36000) NBOND= 3497(MAXB= 36000) NTHETA= 3962(MAXT= 36000) NGRP= 1002(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= 3804(MAXA= 36000) NBOND= 3119(MAXB= 36000) NTHETA= 3773(MAXT= 36000) NGRP= 813(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= 4452(MAXA= 36000) NBOND= 3551(MAXB= 36000) NTHETA= 3989(MAXT= 36000) NGRP= 1029(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= 3987(MAXA= 36000) NBOND= 3241(MAXB= 36000) NTHETA= 3834(MAXT= 36000) NGRP= 874(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= 4635(MAXA= 36000) NBOND= 3673(MAXB= 36000) NTHETA= 4050(MAXT= 36000) NGRP= 1090(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= 4062(MAXA= 36000) NBOND= 3291(MAXB= 36000) NTHETA= 3859(MAXT= 36000) NGRP= 899(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= 4710(MAXA= 36000) NBOND= 3723(MAXB= 36000) NTHETA= 4075(MAXT= 36000) NGRP= 1115(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= 4062(MAXA= 36000) NBOND= 3291(MAXB= 36000) NTHETA= 3859(MAXT= 36000) NGRP= 899(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= 4710(MAXA= 36000) NBOND= 3723(MAXB= 36000) NTHETA= 4075(MAXT= 36000) NGRP= 1115(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= 4227(MAXA= 36000) NBOND= 3401(MAXB= 36000) NTHETA= 3914(MAXT= 36000) NGRP= 954(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= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4437(MAXA= 36000) NBOND= 3541(MAXB= 36000) NTHETA= 3984(MAXT= 36000) NGRP= 1024(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= 5085(MAXA= 36000) NBOND= 3973(MAXB= 36000) NTHETA= 4200(MAXT= 36000) NGRP= 1240(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= 4605(MAXA= 36000) NBOND= 3653(MAXB= 36000) NTHETA= 4040(MAXT= 36000) NGRP= 1080(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= 5253(MAXA= 36000) NBOND= 4085(MAXB= 36000) NTHETA= 4256(MAXT= 36000) NGRP= 1296(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= 4605(MAXA= 36000) NBOND= 3653(MAXB= 36000) NTHETA= 4040(MAXT= 36000) NGRP= 1080(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= 5253(MAXA= 36000) NBOND= 4085(MAXB= 36000) NTHETA= 4256(MAXT= 36000) NGRP= 1296(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= 4638(MAXA= 36000) NBOND= 3675(MAXB= 36000) NTHETA= 4051(MAXT= 36000) NGRP= 1091(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= 5286(MAXA= 36000) NBOND= 4107(MAXB= 36000) NTHETA= 4267(MAXT= 36000) NGRP= 1307(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4749(MAXA= 36000) NBOND= 3749(MAXB= 36000) NTHETA= 4088(MAXT= 36000) NGRP= 1128(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= 5397(MAXA= 36000) NBOND= 4181(MAXB= 36000) NTHETA= 4304(MAXT= 36000) NGRP= 1344(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= 4749(MAXA= 36000) NBOND= 3749(MAXB= 36000) NTHETA= 4088(MAXT= 36000) NGRP= 1128(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= 5397(MAXA= 36000) NBOND= 4181(MAXB= 36000) NTHETA= 4304(MAXT= 36000) NGRP= 1344(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= 4749(MAXA= 36000) NBOND= 3749(MAXB= 36000) NTHETA= 4088(MAXT= 36000) NGRP= 1128(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= 5397(MAXA= 36000) NBOND= 4181(MAXB= 36000) NTHETA= 4304(MAXT= 36000) NGRP= 1344(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= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(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= 5439(MAXA= 36000) NBOND= 4209(MAXB= 36000) NTHETA= 4318(MAXT= 36000) NGRP= 1358(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= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(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= 5472(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 4329(MAXT= 36000) NGRP= 1369(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= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(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= 5472(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 4329(MAXT= 36000) NGRP= 1369(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= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(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= 5472(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 4329(MAXT= 36000) NGRP= 1369(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= 4863(MAXA= 36000) NBOND= 3825(MAXB= 36000) NTHETA= 4126(MAXT= 36000) NGRP= 1166(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= 5511(MAXA= 36000) NBOND= 4257(MAXB= 36000) NTHETA= 4342(MAXT= 36000) NGRP= 1382(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) VECTOR: minimum of selected elements = 1678.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1677 atoms have been selected out of 4875 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 23 and name HN ) (resid 23 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HB1 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 86 and name HB1 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HB ) (resid 53 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 33 and name HB1 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 89 and name HN ) (resid 89 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 89 and name HN ) (resid 89 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 11 and name HB2 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 11 and name HB1 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 11 and name HA ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 17 and name HA ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 20 and name HA ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 20 and name HB2 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 20 and name HB1 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 80 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 11 and name HB2 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 11 and name HB1 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 11 and name HN ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 13 and name HD# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 7.160 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HG2 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HG1 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 11 and name HE# ) (resid 22 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 23 and name HA ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 5.840 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 29 and name HA ) (resid 32 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD2 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD1 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HD2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 54 and name HA ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HG# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 59 and name HG# ) (resid 60 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 60 and name HN ) (resid 60 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 67 and name HA ) (resid 67 and name HE3 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 20 and name HA ) (resid 68 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 20 and name HA ) (resid 68 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HE# ) (resid 76 and name HG ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 77 and name HG# ) (resid 80 and name HG# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 77 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 80 and name HG# ) (resid 81 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 84 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 84 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 84 and name HE# ) (resid 94 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG11 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 96 and name HN ) (resid 96 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.920 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 14 and name HG2# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HE# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HD1# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HE# ) (resid 24 and name HG2# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HD# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.700 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD1# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 38 and name HG2# ) (resid 38 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HD# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 36 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HE# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG2# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG1# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD2# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD1# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 85 and name HG2# ) (resid 85 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HD# ) 0.000 0.000 7.180 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 45 and name HD# ) (resid 95 and name HD1# ) 0.000 0.000 8.670 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 82 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 82 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 70 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.030 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 4 and name HN ) (resid 5 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 3 and name HA ) (resid 5 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HN ) (resid 8 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HN ) (resid 85 and name HA ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 13 and name HN ) (resid 81 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 16 and name HN ) (resid 19 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HA ) (resid 16 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HN ) (resid 18 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HB# ) (resid 18 and name HN ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 18 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HA ) (resid 19 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HA ) (resid 19 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HB# ) (resid 19 and name HN ) 0.000 0.000 5.690 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 20 and name HN ) (resid 21 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 20 and name HN ) (resid 20 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 20 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 20 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 23 and name HN ) (resid 23 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 27 and name HN ) (resid 29 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 25 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 25 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HA ) (resid 29 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HN ) (resid 54 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HN ) (resid 51 and name HA ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB2 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB1 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 46 and name HN ) (resid 48 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HB2 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HN ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 64 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 63 and name HA ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 57 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 58 and name HA2 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 58 and name HA1 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HA ) (resid 64 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 65 and name HN ) (resid 65 and name HB ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HN ) (resid 69 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HA ) (resid 67 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HN ) (resid 72 and name HB# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HN ) (resid 71 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HA ) (resid 70 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 72 and name HB# ) (resid 74 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 81 and name HN ) (resid 97 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 79 and name HN ) (resid 80 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 81 and name HN ) (resid 96 and name HA ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 80 and name HB# ) (resid 81 and name HN ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 11 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 89 and name HN ) (resid 90 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HA ) (resid 86 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 86 and name HB2 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 89 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 89 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 89 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 83 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 94 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 96 and name HB ) (resid 97 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 33 and name HB2 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 20 and name HN ) (resid 20 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 87 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 85 and name HN ) (resid 94 and name HA ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 86 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 87 and name HN ) (resid 92 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 44 and name HN ) (resid 50 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HA ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HA ) (resid 65 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 6 and name HN ) (resid 6 and name HG# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.910 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 6 and name HG# ) (resid 8 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HN ) (resid 10 and name HG2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HE# ) (resid 11 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HN ) (resid 78 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 17 and name HN ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HE# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 16 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 20 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HN ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 22 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 23 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HG ) (resid 27 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 28 and name HD# ) (resid 29 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 31 and name HN ) (resid 31 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 31 and name HD# ) (resid 32 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HN ) (resid 52 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 44 and name HN ) (resid 93 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 44 and name HN ) (resid 49 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 48 and name HD1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HE1 ) (resid 70 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 53 and name HD# ) (resid 54 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 36 and name HE# ) (resid 56 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 60 and name HN ) (resid 60 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 67 and name HN ) (resid 67 and name HE3 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HB ) (resid 63 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 18 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HA ) (resid 69 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HA ) (resid 69 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HD# ) (resid 74 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HD# ) (resid 71 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HB# ) (resid 78 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 77 and name HG# ) (resid 80 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HB# ) (resid 84 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HG# ) (resid 86 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 90 and name HB2 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 90 and name HB1 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 90 and name HG# ) (resid 91 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 85 and name HB ) (resid 93 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 93 and name HE# ) (resid 94 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 83 and name HN ) (resid 95 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HB ) (resid 86 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 2 and name HB# ) (resid 4 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 4 and name HG2# ) (resid 5 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 13 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 13 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HD1# ) (resid 16 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 22 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 22 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 34 and name HB# ) (resid 36 and name HN ) 0.000 0.000 6.030 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 39 and name HG2# ) (resid 54 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HE# ) (resid 55 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD2# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 63 and name HD1# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 63 and name HD2# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 74 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 81 and name HN ) (resid 96 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 82 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 82 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 96 and name HG2# ) (resid 97 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HA ) (resid 50 and name HD1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HD# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HE# ) 0.000 0.000 6.780 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB2 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB1 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HN ) (resid 50 and name HE3 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HB1 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HB2 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 20 and name HA ) (resid 67 and name HD1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HH2 ) (resid 70 and name HD# ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 67 and name HD1 ) (resid 68 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HG ) (resid 93 and name HD# ) 0.000 0.000 6.650 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 85 and name HB ) (resid 93 and name HD# ) 0.000 0.000 6.930 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HG ) (resid 93 and name HE# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 44 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 93 and name HD# ) (resid 94 and name HN ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 80 and name HA ) (resid 97 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 97 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.900 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 83 and name HN ) (resid 97 and name HE# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 83 and name HA ) (resid 97 and name HE# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 83 and name HB2 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 83 and name HB1 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 84 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HA ) (resid 92 and name HD# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 92 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG12 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 81 and name HA ) (resid 97 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 31 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 28 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 28 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 9 and name HE# ) (resid 32 and name HD# ) 0.000 0.000 9.590 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD2 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 29 and name HB# ) (resid 32 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 29 and name HA ) (resid 32 and name HE# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 18 and name HB2 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HB ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 18 and name HB1 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HE# ) (resid 32 and name HE# ) 0.000 0.000 9.220 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 28 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 8.680 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 84 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 9 and name HD# ) (resid 10 and name HN ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HE# ) 0.000 0.000 7.050 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG1# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG2# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 45 and name HE# ) (resid 95 and name HD1# ) 0.000 0.000 6.950 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG2# ) 0.000 0.000 7.520 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 32 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HE# ) 0.000 0.000 6.670 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD# ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.030 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 31 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 31 and name HE# ) 0.000 0.000 7.770 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 86 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.930 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 87 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.360 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.840 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 7 and name HG# ) (resid 89 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HN ) (resid 8 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.920 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 8 and name HE2# ) (resid 85 and name HG1# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 9 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 9 and name HN ) (resid 84 and name HB# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 9 and name HE# ) (resid 25 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 11 and name HN ) (resid 22 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 11 and name HN ) (resid 82 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.480 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.800 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.540 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 13 and name HN ) (resid 81 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.430 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.480 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 17 and name HB# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HN ) (resid 23 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 14 and name HG1# ) (resid 15 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 16 and name HB# ) (resid 18 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 17 and name HG# ) (resid 20 and name HN ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 18 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 18 and name HB# ) (resid 67 and name HZ2 ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 19 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 20 and name HB# ) (resid 21 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 21 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 22 and name HD# ) 0.000 0.000 6.150 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 22 and name HN ) (resid 67 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.450 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 22 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.630 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD# ) (resid 67 and name HE1 ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.910 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.350 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.370 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 23 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG1# ) (resid 32 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.890 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.740 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 25 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 25 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.130 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 25 and name HB# ) (resid 28 and name HD# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 25 and name HB# ) (resid 29 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 25 and name HG# ) (resid 28 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 25 and name HD# ) (resid 26 and name HN ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 25 and name HD# ) (resid 28 and name HD# ) 0.000 0.000 7.080 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 25 and name HD# ) (resid 32 and name HE# ) 0.000 0.000 6.920 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 26 and name HA ) (resid 29 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD# ) (resid 28 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD# ) (resid 29 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.270 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.490 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.920 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 27 and name HA# ) (resid 29 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.960 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 31 and name HD# ) (resid 88 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 31 and name HE# ) (resid 88 and name HD# ) 0.000 0.000 6.960 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 32 and name HN ) (resid 33 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD# ) 0.000 0.000 6.390 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 32 and name HD# ) (resid 37 and name HD# ) 0.000 0.000 7.760 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.670 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 32 and name HE# ) (resid 33 and name HD# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 33 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 34 and name HN ) (resid 35 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 36 and name HD# ) (resid 56 and name HG# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 36 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.610 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.120 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 42 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 54 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.720 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 40 and name HG# ) (resid 92 and name HD# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.810 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB# ) (resid 43 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB# ) (resid 49 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB# ) (resid 50 and name HE3 ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.290 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.500 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.240 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.870 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.980 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.240 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 94 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 92 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.940 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HB# ) (resid 93 and name HD# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HB# ) (resid 94 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.970 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.350 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.400 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.890 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG1# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 48 and name HN ) (resid 48 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HD2# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 50 and name HE1 ) (resid 69 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 52 and name HA ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.840 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.640 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.940 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.190 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 53 and name HG# ) (resid 54 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.780 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 54 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.220 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HB# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 55 and name HD# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 56 and name HN ) (resid 61 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.790 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HG# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HD# ) (resid 61 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.310 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 66 and name HA# ) (resid 69 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 67 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HB# ) (resid 67 and name HE3 ) 0.000 0.000 3.570 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.580 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HG# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 67 and name HH2 ) (resid 71 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 68 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.230 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HG# ) (resid 72 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 68 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 69 and name HN ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 69 and name HN ) (resid 72 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HN ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.230 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 71 and name HA ) (resid 76 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HG# ) (resid 75 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.980 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 72 and name HG# ) (resid 73 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.050 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.530 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.490 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.080 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.940 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 77 and name HB# ) (resid 80 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 81 and name HN ) (resid 97 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.850 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 83 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 83 and name HB# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 83 and name HB# ) (resid 95 and name HG2# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 83 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 83 and name HB# ) (resid 97 and name HE# ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 83 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.870 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 3 atoms have been selected out of 4875 NOE>assign (resid 84 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 84 and name HD# ) (resid 93 and name HB# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 84 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 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 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.100 SELRPN: 3 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE>assign (resid 88 and name HG# ) (resid 89 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 92 and name HB# ) (resid 94 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 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 4875 SELRPN: 1 atoms have been selected out of 4875 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4875 SELRPN: 2 atoms have been selected out of 4875 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -62.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -42.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -3 17 2 DIHEDRAL>!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 4875 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -116 20 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 90 ARG+ PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4875 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4875 force-constant= 1 140 27 2 DIHEDRAL> scale = 200 DIHEDRAL>end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============================ SET FLAGS ===================================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>flags exclude * FLAGS> include bond angle dihe impr vdw elec FLAGS> noe cdih coup oneb carb ncs dani FLAGS> vean sani prot harm FLAGS>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= START THE REFINEMENT ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>set seed $seed end X-PLOR> X-PLOR>! We loop untill we have an accepted structure, maximum trials=3 X-PLOR>evaluate ($end_count = 3) EVALUATE: symbol $END_COUNT set to 3.00000 (real) X-PLOR>evaluate ($count = 0) EVALUATE: symbol $COUNT set to 0.000000E+00 (real) X-PLOR> X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3198 atoms have been selected out of 4875 SELRPN: 3198 atoms have been selected out of 4875 SELRPN: 3198 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1677 atoms have been selected out of 4875 SELRPN: 1677 atoms have been selected out of 4875 SELRPN: 1677 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1677 atoms have been selected out of 4875 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9594 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12595 exclusions, 4287 interactions(1-4) and 8308 GB exclusions NBONDS: found 473763 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8578.127 grad(E)=19.721 E(BOND)=428.238 E(ANGL)=235.162 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1084.065 E(ELEC)=-11100.772 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8665.364 grad(E)=18.809 E(BOND)=433.406 E(ANGL)=242.706 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1074.941 E(ELEC)=-11191.597 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8774.879 grad(E)=18.515 E(BOND)=509.013 E(ANGL)=350.900 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1049.357 E(ELEC)=-11459.329 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8913.725 grad(E)=17.901 E(BOND)=615.191 E(ANGL)=284.921 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1029.375 E(ELEC)=-11618.392 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8973.470 grad(E)=18.058 E(BOND)=811.223 E(ANGL)=243.656 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1007.451 E(ELEC)=-11810.980 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9159.193 grad(E)=17.859 E(BOND)=845.424 E(ANGL)=245.069 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1008.237 E(ELEC)=-12033.103 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9286.405 grad(E)=18.767 E(BOND)=1102.425 E(ANGL)=260.742 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1021.691 E(ELEC)=-12446.443 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0011 ----------------------- | Etotal =-9461.954 grad(E)=22.560 E(BOND)=1531.012 E(ANGL)=419.531 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1044.804 E(ELEC)=-13232.481 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0004 ----------------------- | Etotal =-9521.925 grad(E)=20.176 E(BOND)=1347.599 E(ANGL)=312.289 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1029.018 E(ELEC)=-12986.011 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =-9842.785 grad(E)=18.442 E(BOND)=1131.729 E(ANGL)=251.394 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1038.720 E(ELEC)=-13039.809 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-9957.786 grad(E)=18.884 E(BOND)=1024.954 E(ANGL)=261.377 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1064.071 E(ELEC)=-13083.369 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-10103.722 grad(E)=18.992 E(BOND)=788.669 E(ANGL)=351.633 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1091.165 E(ELEC)=-13110.368 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-10122.890 grad(E)=18.129 E(BOND)=836.423 E(ANGL)=286.257 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1083.046 E(ELEC)=-13103.796 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-10212.382 grad(E)=17.624 E(BOND)=638.123 E(ANGL)=267.749 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1105.982 E(ELEC)=-12999.416 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-10214.970 grad(E)=17.681 E(BOND)=607.988 E(ANGL)=269.485 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1110.866 E(ELEC)=-12978.489 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-10255.797 grad(E)=17.742 E(BOND)=575.344 E(ANGL)=256.235 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1101.959 E(ELEC)=-12964.514 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-10261.684 grad(E)=18.071 E(BOND)=561.819 E(ANGL)=260.667 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1097.516 E(ELEC)=-12956.867 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-10348.075 grad(E)=17.928 E(BOND)=587.738 E(ANGL)=258.068 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1080.692 E(ELEC)=-13049.752 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0016 ----------------------- | Etotal =-10494.187 grad(E)=19.306 E(BOND)=899.150 E(ANGL)=336.880 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1034.127 E(ELEC)=-13539.524 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0004 ----------------------- | Etotal =-10518.847 grad(E)=18.378 E(BOND)=786.282 E(ANGL)=291.271 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1039.843 E(ELEC)=-13411.423 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473939 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0010 ----------------------- | Etotal =-10627.117 grad(E)=19.429 E(BOND)=1036.720 E(ANGL)=321.994 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1045.675 E(ELEC)=-13806.686 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0003 ----------------------- | Etotal =-10662.170 grad(E)=18.385 E(BOND)=913.385 E(ANGL)=281.608 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1037.491 E(ELEC)=-13669.834 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0007 ----------------------- | Etotal =-10721.034 grad(E)=18.603 E(BOND)=917.975 E(ANGL)=271.488 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1056.509 E(ELEC)=-13742.185 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0002 ----------------------- | Etotal =-10755.712 grad(E)=17.820 E(BOND)=891.183 E(ANGL)=246.526 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1046.913 E(ELEC)=-13715.514 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-10804.921 grad(E)=17.662 E(BOND)=822.696 E(ANGL)=245.138 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1047.160 E(ELEC)=-13695.095 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0004 ----------------------- | Etotal =-10823.045 grad(E)=17.811 E(BOND)=771.907 E(ANGL)=254.136 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1048.486 E(ELEC)=-13672.755 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0007 ----------------------- | Etotal =-10848.360 grad(E)=18.173 E(BOND)=651.878 E(ANGL)=307.467 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1033.055 E(ELEC)=-13615.939 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0003 ----------------------- | Etotal =-10864.488 grad(E)=17.673 E(BOND)=689.596 E(ANGL)=269.978 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1038.548 E(ELEC)=-13637.790 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-10902.936 grad(E)=17.579 E(BOND)=645.665 E(ANGL)=260.520 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1032.785 E(ELEC)=-13617.086 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-10917.038 grad(E)=17.744 E(BOND)=616.975 E(ANGL)=258.501 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1027.150 E(ELEC)=-13594.844 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0007 ----------------------- | Etotal =-10974.342 grad(E)=17.900 E(BOND)=624.583 E(ANGL)=305.973 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1028.444 E(ELEC)=-13708.522 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-10974.812 grad(E)=17.989 E(BOND)=627.146 E(ANGL)=313.908 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1028.755 E(ELEC)=-13719.801 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-11069.802 grad(E)=17.765 E(BOND)=599.596 E(ANGL)=299.364 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1043.518 E(ELEC)=-13787.459 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-11121.564 grad(E)=18.286 E(BOND)=615.500 E(ANGL)=308.025 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1081.015 E(ELEC)=-13901.284 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474331 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0008 ----------------------- | Etotal =-11216.380 grad(E)=18.261 E(BOND)=700.218 E(ANGL)=255.887 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1137.912 E(ELEC)=-14085.576 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0002 ----------------------- | Etotal =-11227.350 grad(E)=17.949 E(BOND)=663.902 E(ANGL)=250.964 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1119.976 E(ELEC)=-14037.371 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-11262.069 grad(E)=17.998 E(BOND)=853.979 E(ANGL)=288.850 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1137.774 E(ELEC)=-14317.852 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0002 ----------------------- | Etotal =-11278.137 grad(E)=17.622 E(BOND)=769.444 E(ANGL)=264.541 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1130.688 E(ELEC)=-14217.989 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-11302.909 grad(E)=17.562 E(BOND)=756.342 E(ANGL)=254.056 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1132.711 E(ELEC)=-14221.198 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11312.840 grad(E)=17.707 E(BOND)=753.332 E(ANGL)=248.243 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1135.340 E(ELEC)=-14224.935 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 4875 X-PLOR> vector do (refx=x) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4875 SELRPN: 0 atoms have been selected out of 4875 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14625 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12595 exclusions, 4287 interactions(1-4) and 8308 GB exclusions NBONDS: found 474353 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 =-11312.840 grad(E)=17.707 E(BOND)=753.332 E(ANGL)=248.243 | | E(DIHE)=710.239 E(IMPR)=39.019 E(VDW )=1135.340 E(ELEC)=-14224.935 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11330.382 grad(E)=17.379 E(BOND)=739.217 E(ANGL)=247.192 | | E(DIHE)=710.212 E(IMPR)=38.894 E(VDW )=1133.637 E(ELEC)=-14225.390 | | E(HARM)=0.001 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=22.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11473.505 grad(E)=14.498 E(BOND)=625.673 E(ANGL)=238.672 | | E(DIHE)=709.974 E(IMPR)=37.809 E(VDW )=1118.537 E(ELEC)=-14229.485 | | E(HARM)=0.051 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=22.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11761.687 grad(E)=7.983 E(BOND)=419.532 E(ANGL)=220.856 | | E(DIHE)=708.825 E(IMPR)=64.257 E(VDW )=1050.215 E(ELEC)=-14249.563 | | E(HARM)=1.478 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=20.348 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11915.963 grad(E)=5.528 E(BOND)=351.960 E(ANGL)=211.926 | | E(DIHE)=707.603 E(IMPR)=50.778 E(VDW )=997.399 E(ELEC)=-14257.931 | | E(HARM)=2.162 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=18.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0003 ----------------------- | Etotal =-11997.848 grad(E)=7.222 E(BOND)=359.956 E(ANGL)=212.780 | | E(DIHE)=705.906 E(IMPR)=39.159 E(VDW )=932.462 E(ELEC)=-14269.592 | | E(HARM)=4.246 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=15.477 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-12139.636 grad(E)=6.522 E(BOND)=310.114 E(ANGL)=170.056 | | E(DIHE)=702.423 E(IMPR)=119.570 E(VDW )=826.198 E(ELEC)=-14291.351 | | E(HARM)=10.639 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=10.277 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-12138.998 grad(E)=7.346 E(BOND)=320.226 E(ANGL)=170.258 | | E(DIHE)=701.981 E(IMPR)=123.629 E(VDW )=814.775 E(ELEC)=-14294.128 | | E(HARM)=11.863 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=9.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-12304.969 grad(E)=5.686 E(BOND)=304.273 E(ANGL)=189.403 | | E(DIHE)=697.897 E(IMPR)=110.091 E(VDW )=728.606 E(ELEC)=-14367.459 | | E(HARM)=22.054 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=6.479 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12304.995 grad(E)=5.754 E(BOND)=305.638 E(ANGL)=189.922 | | E(DIHE)=697.842 E(IMPR)=110.058 E(VDW )=727.557 E(ELEC)=-14368.415 | | E(HARM)=22.237 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=6.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-12391.877 grad(E)=6.553 E(BOND)=348.067 E(ANGL)=195.074 | | E(DIHE)=694.741 E(IMPR)=101.748 E(VDW )=672.779 E(ELEC)=-14446.322 | | E(HARM)=33.281 E(CDIH)=3.995 E(NCS )=0.000 E(NOE )=4.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-12395.377 grad(E)=5.592 E(BOND)=327.936 E(ANGL)=191.626 | | E(DIHE)=695.228 E(IMPR)=102.479 E(VDW )=680.987 E(ELEC)=-14433.561 | | E(HARM)=31.177 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=5.003 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-12484.892 grad(E)=4.684 E(BOND)=329.855 E(ANGL)=193.356 | | E(DIHE)=692.852 E(IMPR)=99.916 E(VDW )=647.607 E(ELEC)=-14497.518 | | E(HARM)=41.728 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=4.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12484.910 grad(E)=4.616 E(BOND)=328.783 E(ANGL)=193.204 | | E(DIHE)=692.884 E(IMPR)=99.916 E(VDW )=648.038 E(ELEC)=-14496.621 | | E(HARM)=41.561 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=4.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-12560.360 grad(E)=3.209 E(BOND)=322.927 E(ANGL)=199.498 | | E(DIHE)=690.660 E(IMPR)=96.941 E(VDW )=626.549 E(ELEC)=-14556.828 | | E(HARM)=53.629 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=3.598 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-12563.747 grad(E)=3.898 E(BOND)=333.402 E(ANGL)=203.410 | | E(DIHE)=690.099 E(IMPR)=96.892 E(VDW )=621.624 E(ELEC)=-14572.563 | | E(HARM)=57.218 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=3.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12624.277 grad(E)=3.409 E(BOND)=317.377 E(ANGL)=199.096 | | E(DIHE)=688.662 E(IMPR)=101.515 E(VDW )=610.827 E(ELEC)=-14615.918 | | E(HARM)=68.982 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=3.407 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-12624.972 grad(E)=3.774 E(BOND)=320.361 E(ANGL)=199.630 | | E(DIHE)=688.496 E(IMPR)=102.170 E(VDW )=609.739 E(ELEC)=-14621.062 | | E(HARM)=70.531 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=3.406 | | 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= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12684.726 grad(E)=3.655 E(BOND)=310.893 E(ANGL)=189.433 | | E(DIHE)=687.089 E(IMPR)=101.502 E(VDW )=599.224 E(ELEC)=-14660.349 | | E(HARM)=81.873 E(CDIH)=1.984 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12684.883 grad(E)=3.843 E(BOND)=312.724 E(ANGL)=189.356 | | E(DIHE)=687.015 E(IMPR)=101.514 E(VDW )=598.734 E(ELEC)=-14662.460 | | E(HARM)=82.555 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=3.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12748.166 grad(E)=2.994 E(BOND)=293.945 E(ANGL)=172.091 | | E(DIHE)=686.526 E(IMPR)=99.641 E(VDW )=597.206 E(ELEC)=-14694.084 | | E(HARM)=89.555 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=4.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12748.397 grad(E)=3.166 E(BOND)=295.291 E(ANGL)=171.916 | | E(DIHE)=686.503 E(IMPR)=99.611 E(VDW )=597.208 E(ELEC)=-14696.112 | | E(HARM)=90.099 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=4.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-12799.213 grad(E)=3.114 E(BOND)=303.445 E(ANGL)=169.397 | | E(DIHE)=685.930 E(IMPR)=98.544 E(VDW )=594.433 E(ELEC)=-14756.411 | | E(HARM)=98.187 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=5.609 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-12799.654 grad(E)=3.424 E(BOND)=307.790 E(ANGL)=170.010 | | E(DIHE)=685.875 E(IMPR)=98.509 E(VDW )=594.255 E(ELEC)=-14762.584 | | E(HARM)=99.122 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=5.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12842.759 grad(E)=3.785 E(BOND)=318.264 E(ANGL)=154.029 | | E(DIHE)=685.060 E(IMPR)=96.467 E(VDW )=596.777 E(ELEC)=-14812.312 | | E(HARM)=110.654 E(CDIH)=1.345 E(NCS )=0.000 E(NOE )=6.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-12843.832 grad(E)=3.248 E(BOND)=311.715 E(ANGL)=154.895 | | E(DIHE)=685.166 E(IMPR)=96.653 E(VDW )=596.311 E(ELEC)=-14805.598 | | E(HARM)=108.942 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=6.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-12888.062 grad(E)=2.777 E(BOND)=297.884 E(ANGL)=143.887 | | E(DIHE)=684.911 E(IMPR)=95.972 E(VDW )=605.767 E(ELEC)=-14841.521 | | E(HARM)=116.314 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=7.583 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-12889.036 grad(E)=3.179 E(BOND)=300.494 E(ANGL)=143.102 | | E(DIHE)=684.872 E(IMPR)=95.954 E(VDW )=607.550 E(ELEC)=-14847.722 | | E(HARM)=117.745 E(CDIH)=1.224 E(NCS )=0.000 E(NOE )=7.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12923.253 grad(E)=3.539 E(BOND)=315.177 E(ANGL)=155.725 | | E(DIHE)=684.256 E(IMPR)=90.975 E(VDW )=615.284 E(ELEC)=-14921.918 | | E(HARM)=127.490 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=8.170 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-12924.987 grad(E)=2.862 E(BOND)=306.610 E(ANGL)=152.003 | | E(DIHE)=684.364 E(IMPR)=91.772 E(VDW )=613.717 E(ELEC)=-14908.535 | | E(HARM)=125.566 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=8.080 | | 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= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12965.539 grad(E)=2.407 E(BOND)=307.515 E(ANGL)=151.755 | | E(DIHE)=683.450 E(IMPR)=90.696 E(VDW )=611.851 E(ELEC)=-14954.882 | | E(HARM)=134.796 E(CDIH)=1.549 E(NCS )=0.000 E(NOE )=7.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-12970.658 grad(E)=3.336 E(BOND)=319.630 E(ANGL)=154.215 | | E(DIHE)=683.001 E(IMPR)=90.396 E(VDW )=611.258 E(ELEC)=-14978.397 | | E(HARM)=139.889 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=7.597 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-13020.729 grad(E)=2.965 E(BOND)=326.198 E(ANGL)=165.777 | | E(DIHE)=681.563 E(IMPR)=88.482 E(VDW )=606.142 E(ELEC)=-15053.659 | | E(HARM)=156.244 E(CDIH)=1.457 E(NCS )=0.000 E(NOE )=7.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-13021.294 grad(E)=3.294 E(BOND)=330.759 E(ANGL)=168.209 | | E(DIHE)=681.401 E(IMPR)=88.371 E(VDW )=605.692 E(ELEC)=-15062.588 | | E(HARM)=158.357 E(CDIH)=1.481 E(NCS )=0.000 E(NOE )=7.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-13057.478 grad(E)=3.647 E(BOND)=337.486 E(ANGL)=193.267 | | E(DIHE)=679.865 E(IMPR)=87.351 E(VDW )=606.532 E(ELEC)=-15145.037 | | E(HARM)=174.835 E(CDIH)=1.465 E(NCS )=0.000 E(NOE )=6.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-13059.185 grad(E)=3.008 E(BOND)=330.355 E(ANGL)=187.338 | | E(DIHE)=680.125 E(IMPR)=87.421 E(VDW )=606.168 E(ELEC)=-15130.495 | | E(HARM)=171.694 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=6.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-13091.621 grad(E)=2.655 E(BOND)=306.228 E(ANGL)=187.924 | | E(DIHE)=679.250 E(IMPR)=86.169 E(VDW )=614.657 E(ELEC)=-15153.918 | | E(HARM)=180.413 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=6.804 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-13091.705 grad(E)=2.772 E(BOND)=306.252 E(ANGL)=188.175 | | E(DIHE)=679.204 E(IMPR)=86.117 E(VDW )=615.149 E(ELEC)=-15155.184 | | E(HARM)=180.925 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=6.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-13124.071 grad(E)=2.643 E(BOND)=288.681 E(ANGL)=183.187 | | E(DIHE)=678.617 E(IMPR)=82.916 E(VDW )=623.636 E(ELEC)=-15176.880 | | E(HARM)=187.892 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=6.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-13124.497 grad(E)=2.945 E(BOND)=289.322 E(ANGL)=183.167 | | E(DIHE)=678.543 E(IMPR)=82.538 E(VDW )=624.806 E(ELEC)=-15179.702 | | E(HARM)=188.885 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=6.964 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14625 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13313.382 grad(E)=3.050 E(BOND)=289.322 E(ANGL)=183.167 | | E(DIHE)=678.543 E(IMPR)=82.538 E(VDW )=624.806 E(ELEC)=-15179.702 | | E(HARM)=0.000 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=6.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13322.145 grad(E)=2.359 E(BOND)=287.051 E(ANGL)=182.707 | | E(DIHE)=678.462 E(IMPR)=82.818 E(VDW )=623.550 E(ELEC)=-15184.606 | | E(HARM)=0.005 E(CDIH)=0.936 E(NCS )=0.000 E(NOE )=6.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13333.619 grad(E)=2.173 E(BOND)=293.860 E(ANGL)=182.598 | | E(DIHE)=678.220 E(IMPR)=83.693 E(VDW )=619.791 E(ELEC)=-15199.547 | | E(HARM)=0.087 E(CDIH)=0.843 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13349.964 grad(E)=1.637 E(BOND)=300.089 E(ANGL)=178.266 | | E(DIHE)=678.035 E(IMPR)=83.661 E(VDW )=615.548 E(ELEC)=-15213.264 | | E(HARM)=0.203 E(CDIH)=0.799 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13358.696 grad(E)=2.478 E(BOND)=321.020 E(ANGL)=174.031 | | E(DIHE)=677.775 E(IMPR)=83.800 E(VDW )=609.718 E(ELEC)=-15233.067 | | E(HARM)=0.557 E(CDIH)=0.949 E(NCS )=0.000 E(NOE )=6.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13388.057 grad(E)=2.361 E(BOND)=332.654 E(ANGL)=163.571 | | E(DIHE)=677.025 E(IMPR)=86.960 E(VDW )=603.625 E(ELEC)=-15261.319 | | E(HARM)=1.768 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=6.244 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13388.907 grad(E)=2.782 E(BOND)=338.402 E(ANGL)=162.615 | | E(DIHE)=676.880 E(IMPR)=87.709 E(VDW )=602.580 E(ELEC)=-15267.009 | | E(HARM)=2.122 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=6.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13422.738 grad(E)=2.320 E(BOND)=335.932 E(ANGL)=171.426 | | E(DIHE)=675.555 E(IMPR)=91.379 E(VDW )=597.968 E(ELEC)=-15308.007 | | E(HARM)=5.036 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=5.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13423.227 grad(E)=2.601 E(BOND)=338.266 E(ANGL)=173.541 | | E(DIHE)=675.379 E(IMPR)=91.988 E(VDW )=597.545 E(ELEC)=-15313.574 | | E(HARM)=5.555 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=5.902 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13448.255 grad(E)=2.556 E(BOND)=315.743 E(ANGL)=184.597 | | E(DIHE)=674.399 E(IMPR)=97.159 E(VDW )=596.307 E(ELEC)=-15333.912 | | E(HARM)=10.090 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=5.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-13448.917 grad(E)=2.174 E(BOND)=315.844 E(ANGL)=182.364 | | E(DIHE)=674.531 E(IMPR)=96.377 E(VDW )=596.327 E(ELEC)=-15331.084 | | E(HARM)=9.355 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=5.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-13469.899 grad(E)=1.867 E(BOND)=302.699 E(ANGL)=188.931 | | E(DIHE)=673.899 E(IMPR)=98.695 E(VDW )=594.345 E(ELEC)=-15347.724 | | E(HARM)=12.778 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=5.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13470.544 grad(E)=2.210 E(BOND)=302.846 E(ANGL)=190.820 | | E(DIHE)=673.770 E(IMPR)=99.213 E(VDW )=594.042 E(ELEC)=-15351.201 | | E(HARM)=13.587 E(CDIH)=0.954 E(NCS )=0.000 E(NOE )=5.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13491.024 grad(E)=2.234 E(BOND)=309.834 E(ANGL)=207.781 | | E(DIHE)=672.996 E(IMPR)=101.131 E(VDW )=590.218 E(ELEC)=-15398.338 | | E(HARM)=19.113 E(CDIH)=1.067 E(NCS )=0.000 E(NOE )=5.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-13491.082 grad(E)=2.117 E(BOND)=308.621 E(ANGL)=206.761 | | E(DIHE)=673.035 E(IMPR)=101.027 E(VDW )=590.381 E(ELEC)=-15395.939 | | E(HARM)=18.800 E(CDIH)=1.049 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13516.322 grad(E)=2.198 E(BOND)=308.672 E(ANGL)=210.690 | | E(DIHE)=672.700 E(IMPR)=101.953 E(VDW )=592.712 E(ELEC)=-15433.404 | | E(HARM)=24.501 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=4.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-13519.680 grad(E)=3.150 E(BOND)=315.928 E(ANGL)=214.341 | | E(DIHE)=672.533 E(IMPR)=102.526 E(VDW )=594.214 E(ELEC)=-15453.061 | | E(HARM)=27.928 E(CDIH)=1.054 E(NCS )=0.000 E(NOE )=4.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-13559.789 grad(E)=2.377 E(BOND)=314.004 E(ANGL)=220.106 | | E(DIHE)=672.060 E(IMPR)=103.442 E(VDW )=603.048 E(ELEC)=-15518.450 | | E(HARM)=39.434 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=4.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-13567.285 grad(E)=3.336 E(BOND)=325.445 E(ANGL)=227.734 | | E(DIHE)=671.764 E(IMPR)=104.331 E(VDW )=609.712 E(ELEC)=-15562.343 | | E(HARM)=48.554 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=4.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13610.692 grad(E)=3.384 E(BOND)=341.669 E(ANGL)=246.749 | | E(DIHE)=671.231 E(IMPR)=106.149 E(VDW )=629.986 E(ELEC)=-15689.950 | | E(HARM)=76.121 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=4.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-13611.108 grad(E)=3.086 E(BOND)=337.018 E(ANGL)=244.450 | | E(DIHE)=671.274 E(IMPR)=105.944 E(VDW )=628.031 E(ELEC)=-15678.503 | | E(HARM)=73.365 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=4.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13653.786 grad(E)=2.749 E(BOND)=342.701 E(ANGL)=243.043 | | E(DIHE)=670.943 E(IMPR)=105.813 E(VDW )=642.424 E(ELEC)=-15762.239 | | E(HARM)=96.778 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=5.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-13654.750 grad(E)=3.160 E(BOND)=348.592 E(ANGL)=243.633 | | E(DIHE)=670.889 E(IMPR)=105.853 E(VDW )=645.133 E(ELEC)=-15777.007 | | E(HARM)=101.294 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=5.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13693.580 grad(E)=3.328 E(BOND)=366.293 E(ANGL)=241.696 | | E(DIHE)=669.559 E(IMPR)=105.422 E(VDW )=660.939 E(ELEC)=-15877.105 | | E(HARM)=132.170 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=6.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-13694.026 grad(E)=2.993 E(BOND)=361.344 E(ANGL)=241.340 | | E(DIHE)=669.685 E(IMPR)=105.427 E(VDW )=659.302 E(ELEC)=-15867.385 | | E(HARM)=128.951 E(CDIH)=1.150 E(NCS )=0.000 E(NOE )=6.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-13737.798 grad(E)=2.554 E(BOND)=353.841 E(ANGL)=237.411 | | E(DIHE)=669.080 E(IMPR)=104.613 E(VDW )=672.258 E(ELEC)=-15939.189 | | E(HARM)=156.414 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=6.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-13740.369 grad(E)=3.228 E(BOND)=359.069 E(ANGL)=238.336 | | E(DIHE)=668.903 E(IMPR)=104.527 E(VDW )=676.625 E(ELEC)=-15961.547 | | E(HARM)=165.665 E(CDIH)=1.366 E(NCS )=0.000 E(NOE )=6.687 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13770.610 grad(E)=3.406 E(BOND)=336.677 E(ANGL)=238.507 | | E(DIHE)=667.736 E(IMPR)=103.800 E(VDW )=698.438 E(ELEC)=-16032.082 | | E(HARM)=206.953 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=7.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0002 ----------------------- | Etotal =-13774.871 grad(E)=2.372 E(BOND)=334.008 E(ANGL)=236.053 | | E(DIHE)=668.023 E(IMPR)=103.817 E(VDW )=692.456 E(ELEC)=-16013.631 | | E(HARM)=195.595 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=7.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13795.362 grad(E)=1.936 E(BOND)=320.069 E(ANGL)=235.553 | | E(DIHE)=667.506 E(IMPR)=103.118 E(VDW )=702.207 E(ELEC)=-16043.616 | | E(HARM)=210.909 E(CDIH)=1.257 E(NCS )=0.000 E(NOE )=7.634 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13795.566 grad(E)=2.135 E(BOND)=320.161 E(ANGL)=235.764 | | E(DIHE)=667.451 E(IMPR)=103.060 E(VDW )=703.318 E(ELEC)=-16046.927 | | E(HARM)=212.658 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=7.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13814.645 grad(E)=1.908 E(BOND)=319.417 E(ANGL)=234.394 | | E(DIHE)=667.010 E(IMPR)=101.680 E(VDW )=709.222 E(ELEC)=-16080.474 | | E(HARM)=225.137 E(CDIH)=1.174 E(NCS )=0.000 E(NOE )=7.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13815.029 grad(E)=2.192 E(BOND)=321.354 E(ANGL)=234.630 | | E(DIHE)=666.940 E(IMPR)=101.487 E(VDW )=710.242 E(ELEC)=-16085.978 | | E(HARM)=227.262 E(CDIH)=1.209 E(NCS )=0.000 E(NOE )=7.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13836.812 grad(E)=1.896 E(BOND)=326.900 E(ANGL)=230.188 | | E(DIHE)=666.224 E(IMPR)=99.851 E(VDW )=714.524 E(ELEC)=-16124.074 | | E(HARM)=240.371 E(CDIH)=1.322 E(NCS )=0.000 E(NOE )=7.883 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-13837.117 grad(E)=2.125 E(BOND)=329.412 E(ANGL)=230.168 | | E(DIHE)=666.131 E(IMPR)=99.676 E(VDW )=715.164 E(ELEC)=-16129.168 | | E(HARM)=242.209 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=7.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13851.481 grad(E)=2.545 E(BOND)=346.659 E(ANGL)=234.941 | | E(DIHE)=665.366 E(IMPR)=98.429 E(VDW )=719.490 E(ELEC)=-16180.344 | | E(HARM)=254.651 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=7.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-13852.968 grad(E)=1.894 E(BOND)=338.989 E(ANGL)=232.991 | | E(DIHE)=665.539 E(IMPR)=98.658 E(VDW )=718.369 E(ELEC)=-16168.341 | | E(HARM)=251.611 E(CDIH)=1.437 E(NCS )=0.000 E(NOE )=7.780 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13868.365 grad(E)=1.584 E(BOND)=341.462 E(ANGL)=235.997 | | E(DIHE)=665.105 E(IMPR)=98.073 E(VDW )=719.461 E(ELEC)=-16194.834 | | E(HARM)=257.662 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=7.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-13869.194 grad(E)=1.960 E(BOND)=344.919 E(ANGL)=237.478 | | E(DIHE)=664.982 E(IMPR)=97.957 E(VDW )=719.877 E(ELEC)=-16202.575 | | E(HARM)=259.530 E(CDIH)=1.304 E(NCS )=0.000 E(NOE )=7.335 | | 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 475433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13886.373 grad(E)=1.850 E(BOND)=338.285 E(ANGL)=237.092 | | E(DIHE)=664.110 E(IMPR)=97.590 E(VDW )=721.279 E(ELEC)=-16218.801 | | E(HARM)=266.009 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=6.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4875 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> evaluate ($kharm = 50) EVALUATE: symbol $KHARM set to 50.0000 (real) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 100.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.80010 -0.46474 -23.12073 velocity [A/ps] : 0.01031 -0.01623 -0.00860 ang. mom. [amu A/ps] : 20838.31675-110460.99856 40293.16450 kin. ener. [Kcal/mol] : 0.12925 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.80010 -0.46474 -23.12073 velocity [A/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)=-12745.912 E(kin)=1406.469 temperature=96.789 | | Etotal =-14152.382 grad(E)=1.927 E(BOND)=338.285 E(ANGL)=237.092 | | E(DIHE)=664.110 E(IMPR)=97.590 E(VDW )=721.279 E(ELEC)=-16218.801 | | E(HARM)=0.000 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=6.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11380.225 E(kin)=1296.921 temperature=89.250 | | Etotal =-12677.146 grad(E)=16.186 E(BOND)=784.439 E(ANGL)=522.275 | | E(DIHE)=669.031 E(IMPR)=117.196 E(VDW )=683.844 E(ELEC)=-15938.158 | | E(HARM)=473.030 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=7.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11880.975 E(kin)=1233.497 temperature=84.885 | | Etotal =-13114.472 grad(E)=13.388 E(BOND)=610.813 E(ANGL)=449.643 | | E(DIHE)=667.480 E(IMPR)=108.893 E(VDW )=747.069 E(ELEC)=-16074.309 | | E(HARM)=364.335 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=9.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=430.572 E(kin)=151.362 temperature=10.416 | | Etotal =343.847 grad(E)=2.310 E(BOND)=79.551 E(ANGL)=65.911 | | E(DIHE)=2.014 E(IMPR)=7.156 E(VDW )=34.098 E(ELEC)=103.367 | | E(HARM)=161.266 E(CDIH)=0.708 E(NCS )=0.000 E(NOE )=0.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11544.623 E(kin)=1475.385 temperature=101.531 | | Etotal =-13020.009 grad(E)=15.514 E(BOND)=604.113 E(ANGL)=546.262 | | E(DIHE)=660.276 E(IMPR)=117.926 E(VDW )=786.888 E(ELEC)=-16206.362 | | E(HARM)=459.267 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=9.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11433.758 E(kin)=1486.671 temperature=102.308 | | Etotal =-12920.429 grad(E)=14.653 E(BOND)=650.834 E(ANGL)=499.552 | | E(DIHE)=663.952 E(IMPR)=117.717 E(VDW )=732.095 E(ELEC)=-16091.148 | | E(HARM)=493.906 E(CDIH)=3.092 E(NCS )=0.000 E(NOE )=9.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.595 E(kin)=98.095 temperature=6.751 | | Etotal =112.951 grad(E)=1.454 E(BOND)=68.596 E(ANGL)=50.052 | | E(DIHE)=2.454 E(IMPR)=2.466 E(VDW )=28.538 E(ELEC)=92.161 | | E(HARM)=24.512 E(CDIH)=0.953 E(NCS )=0.000 E(NOE )=0.937 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11657.366 E(kin)=1360.084 temperature=93.597 | | Etotal =-13017.451 grad(E)=14.020 E(BOND)=630.823 E(ANGL)=474.598 | | E(DIHE)=665.716 E(IMPR)=113.305 E(VDW )=739.582 E(ELEC)=-16082.729 | | E(HARM)=429.120 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=9.379 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=379.648 E(kin)=179.697 temperature=12.366 | | Etotal =273.693 grad(E)=2.031 E(BOND)=76.924 E(ANGL)=63.620 | | E(DIHE)=2.855 E(IMPR)=6.936 E(VDW )=32.320 E(ELEC)=98.286 | | E(HARM)=132.291 E(CDIH)=0.905 E(NCS )=0.000 E(NOE )=0.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11580.366 E(kin)=1525.072 temperature=104.951 | | Etotal =-13105.438 grad(E)=13.218 E(BOND)=596.160 E(ANGL)=468.982 | | E(DIHE)=655.354 E(IMPR)=114.285 E(VDW )=740.044 E(ELEC)=-16130.925 | | E(HARM)=440.349 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=7.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11561.407 E(kin)=1460.365 temperature=100.498 | | Etotal =-13021.772 grad(E)=14.238 E(BOND)=633.357 E(ANGL)=497.080 | | E(DIHE)=657.272 E(IMPR)=116.866 E(VDW )=763.235 E(ELEC)=-16142.186 | | E(HARM)=440.300 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=9.428 | | 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)=14.549 E(kin)=82.434 temperature=5.673 | | Etotal =80.011 grad(E)=1.259 E(BOND)=58.107 E(ANGL)=36.700 | | E(DIHE)=1.227 E(IMPR)=2.091 E(VDW )=19.612 E(ELEC)=30.971 | | E(HARM)=6.119 E(CDIH)=1.084 E(NCS )=0.000 E(NOE )=1.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11625.380 E(kin)=1393.511 temperature=95.897 | | Etotal =-13018.891 grad(E)=14.093 E(BOND)=631.668 E(ANGL)=482.092 | | E(DIHE)=662.901 E(IMPR)=114.492 E(VDW )=747.466 E(ELEC)=-16102.548 | | E(HARM)=432.847 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=9.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=313.377 E(kin)=161.329 temperature=11.102 | | Etotal =228.203 grad(E)=1.814 E(BOND)=71.217 E(ANGL)=57.093 | | E(DIHE)=4.667 E(IMPR)=6.029 E(VDW )=30.805 E(ELEC)=86.864 | | E(HARM)=108.201 E(CDIH)=0.970 E(NCS )=0.000 E(NOE )=1.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11651.815 E(kin)=1399.514 temperature=96.310 | | Etotal =-13051.328 grad(E)=14.553 E(BOND)=671.888 E(ANGL)=490.832 | | E(DIHE)=665.553 E(IMPR)=112.370 E(VDW )=752.481 E(ELEC)=-16210.034 | | E(HARM)=454.066 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=9.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11619.173 E(kin)=1463.707 temperature=100.728 | | Etotal =-13082.880 grad(E)=14.150 E(BOND)=621.278 E(ANGL)=483.239 | | E(DIHE)=661.712 E(IMPR)=119.128 E(VDW )=728.872 E(ELEC)=-16150.315 | | E(HARM)=441.689 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=8.736 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.904 E(kin)=58.395 temperature=4.019 | | Etotal =56.348 grad(E)=0.770 E(BOND)=46.530 E(ANGL)=24.178 | | E(DIHE)=3.453 E(IMPR)=3.184 E(VDW )=12.954 E(ELEC)=27.718 | | E(HARM)=5.156 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=0.665 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11623.828 E(kin)=1411.060 temperature=97.105 | | Etotal =-13034.888 grad(E)=14.107 E(BOND)=629.070 E(ANGL)=482.379 | | E(DIHE)=662.604 E(IMPR)=115.651 E(VDW )=742.818 E(ELEC)=-16114.490 | | E(HARM)=435.058 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=9.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=271.538 E(kin)=145.934 temperature=10.043 | | Etotal =201.541 grad(E)=1.617 E(BOND)=66.071 E(ANGL)=50.903 | | E(DIHE)=4.425 E(IMPR)=5.816 E(VDW )=28.609 E(ELEC)=79.240 | | E(HARM)=93.819 E(CDIH)=0.897 E(NCS )=0.000 E(NOE )=0.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.79763 -0.46132 -23.12097 velocity [A/ps] : -0.01942 -0.03034 0.02107 ang. mom. [amu A/ps] : 22425.96662 118682.32946 60124.57590 kin. ener. [Kcal/mol] : 0.50732 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 200.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.79763 -0.46132 -23.12097 velocity [A/ps] : 0.03210 0.01893 0.00866 ang. mom. [amu A/ps] : 118031.74015 -14797.39867 173135.75344 kin. ener. [Kcal/mol] : 0.42629 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.79763 -0.46132 -23.12097 velocity [A/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)=-10578.802 E(kin)=2926.593 temperature=201.399 | | Etotal =-13505.395 grad(E)=14.252 E(BOND)=671.888 E(ANGL)=490.832 | | E(DIHE)=665.553 E(IMPR)=112.370 E(VDW )=752.481 E(ELEC)=-16210.034 | | E(HARM)=0.000 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=9.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8683.142 E(kin)=2733.820 temperature=188.133 | | Etotal =-11416.962 grad(E)=23.603 E(BOND)=1221.837 E(ANGL)=904.733 | | E(DIHE)=657.265 E(IMPR)=144.860 E(VDW )=722.426 E(ELEC)=-15935.817 | | E(HARM)=850.323 E(CDIH)=5.707 E(NCS )=0.000 E(NOE )=11.704 | | 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)=-9411.560 E(kin)=2597.070 temperature=178.722 | | Etotal =-12008.629 grad(E)=21.348 E(BOND)=1028.942 E(ANGL)=784.227 | | E(DIHE)=664.068 E(IMPR)=128.831 E(VDW )=778.534 E(ELEC)=-16092.985 | | E(HARM)=680.520 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=14.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=617.821 E(kin)=191.117 temperature=13.152 | | Etotal =511.210 grad(E)=1.897 E(BOND)=103.777 E(ANGL)=96.014 | | E(DIHE)=3.180 E(IMPR)=11.006 E(VDW )=35.518 E(ELEC)=95.828 | | E(HARM)=290.952 E(CDIH)=1.091 E(NCS )=0.000 E(NOE )=1.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8696.240 E(kin)=2922.695 temperature=201.131 | | Etotal =-11618.935 grad(E)=23.669 E(BOND)=1092.281 E(ANGL)=933.562 | | E(DIHE)=656.224 E(IMPR)=129.326 E(VDW )=864.675 E(ELEC)=-16084.656 | | E(HARM)=767.407 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=16.223 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8650.273 E(kin)=2914.574 temperature=200.572 | | Etotal =-11564.847 grad(E)=22.894 E(BOND)=1123.661 E(ANGL)=869.249 | | E(DIHE)=659.176 E(IMPR)=137.842 E(VDW )=782.861 E(ELEC)=-15976.534 | | E(HARM)=821.436 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=12.505 | | 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)=25.923 E(kin)=103.062 temperature=7.092 | | Etotal =104.751 grad(E)=1.147 E(BOND)=71.461 E(ANGL)=62.883 | | E(DIHE)=2.148 E(IMPR)=3.496 E(VDW )=44.105 E(ELEC)=50.085 | | E(HARM)=22.967 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=1.787 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9030.916 E(kin)=2755.822 temperature=189.647 | | Etotal =-11786.738 grad(E)=22.121 E(BOND)=1076.301 E(ANGL)=826.738 | | E(DIHE)=661.622 E(IMPR)=133.336 E(VDW )=780.698 E(ELEC)=-16034.759 | | E(HARM)=750.978 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=13.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=579.721 E(kin)=220.853 temperature=15.198 | | Etotal =430.569 grad(E)=1.748 E(BOND)=100.901 E(ANGL)=91.617 | | E(DIHE)=3.653 E(IMPR)=9.326 E(VDW )=40.101 E(ELEC)=96.104 | | E(HARM)=218.070 E(CDIH)=1.240 E(NCS )=0.000 E(NOE )=1.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8702.048 E(kin)=2911.443 temperature=200.356 | | Etotal =-11613.491 grad(E)=22.710 E(BOND)=1167.230 E(ANGL)=828.055 | | E(DIHE)=662.446 E(IMPR)=121.745 E(VDW )=709.566 E(ELEC)=-15910.891 | | E(HARM)=790.454 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=14.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8712.957 E(kin)=2906.297 temperature=200.002 | | Etotal =-11619.254 grad(E)=22.764 E(BOND)=1116.761 E(ANGL)=839.770 | | E(DIHE)=658.418 E(IMPR)=121.070 E(VDW )=762.818 E(ELEC)=-15901.026 | | E(HARM)=766.291 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=11.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.050 E(kin)=82.783 temperature=5.697 | | Etotal =80.659 grad(E)=0.860 E(BOND)=56.004 E(ANGL)=45.885 | | E(DIHE)=2.118 E(IMPR)=2.833 E(VDW )=47.451 E(ELEC)=60.481 | | E(HARM)=20.294 E(CDIH)=0.932 E(NCS )=0.000 E(NOE )=2.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8924.930 E(kin)=2805.980 temperature=193.099 | | Etotal =-11730.910 grad(E)=22.335 E(BOND)=1089.788 E(ANGL)=831.082 | | E(DIHE)=660.554 E(IMPR)=129.247 E(VDW )=774.738 E(ELEC)=-15990.181 | | E(HARM)=756.083 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=12.799 | | 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 150 steps ----------------------- | E(kin)+E(total)=496.572 E(kin)=199.583 temperature=13.735 | | Etotal =363.312 grad(E)=1.541 E(BOND)=90.535 E(ANGL)=79.595 | | E(DIHE)=3.560 E(IMPR)=9.700 E(VDW )=43.516 E(ELEC)=106.541 | | E(HARM)=178.585 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=2.143 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8779.431 E(kin)=2956.825 temperature=203.479 | | Etotal =-11736.256 grad(E)=22.186 E(BOND)=1094.202 E(ANGL)=812.796 | | E(DIHE)=666.420 E(IMPR)=126.595 E(VDW )=780.403 E(ELEC)=-15981.736 | | E(HARM)=741.302 E(CDIH)=7.425 E(NCS )=0.000 E(NOE )=16.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8742.542 E(kin)=2920.777 temperature=200.999 | | Etotal =-11663.319 grad(E)=22.695 E(BOND)=1111.310 E(ANGL)=840.705 | | E(DIHE)=662.314 E(IMPR)=128.214 E(VDW )=765.689 E(ELEC)=-15954.054 | | E(HARM)=762.381 E(CDIH)=5.786 E(NCS )=0.000 E(NOE )=14.336 | | 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)=19.955 E(kin)=63.135 temperature=4.345 | | Etotal =62.799 grad(E)=0.621 E(BOND)=54.788 E(ANGL)=31.400 | | E(DIHE)=1.985 E(IMPR)=2.763 E(VDW )=29.041 E(ELEC)=44.971 | | E(HARM)=20.675 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=3.496 | | 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)=-8879.333 E(kin)=2834.679 temperature=195.074 | | Etotal =-11714.012 grad(E)=22.425 E(BOND)=1095.168 E(ANGL)=833.488 | | E(DIHE)=660.994 E(IMPR)=128.989 E(VDW )=772.476 E(ELEC)=-15981.150 | | E(HARM)=757.657 E(CDIH)=5.182 E(NCS )=0.000 E(NOE )=13.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=437.349 E(kin)=182.599 temperature=12.566 | | Etotal =317.552 grad(E)=1.379 E(BOND)=83.575 E(ANGL)=70.819 | | E(DIHE)=3.327 E(IMPR)=8.525 E(VDW )=40.576 E(ELEC)=96.247 | | E(HARM)=155.028 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=2.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.79941 -0.46172 -23.11815 velocity [A/ps] : -0.00960 0.01732 0.01649 ang. mom. [amu A/ps] : -51063.22082-104754.06752 7825.36587 kin. ener. [Kcal/mol] : 0.19345 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 300.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.79941 -0.46172 -23.11815 velocity [A/ps] : -0.02561 0.02093 -0.02711 ang. mom. [amu A/ps] : 69536.83046 132705.99965 265517.92163 kin. ener. [Kcal/mol] : 0.53266 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.79941 -0.46172 -23.11815 velocity [A/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)=-8085.478 E(kin)=4392.079 temperature=302.249 | | Etotal =-12477.558 grad(E)=21.728 E(BOND)=1094.202 E(ANGL)=812.796 | | E(DIHE)=666.420 E(IMPR)=126.595 E(VDW )=780.403 E(ELEC)=-15981.736 | | E(HARM)=0.000 E(CDIH)=7.425 E(NCS )=0.000 E(NOE )=16.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5708.273 E(kin)=4168.185 temperature=286.841 | | Etotal =-9876.457 grad(E)=29.651 E(BOND)=1728.626 E(ANGL)=1253.684 | | E(DIHE)=670.016 E(IMPR)=148.772 E(VDW )=643.934 E(ELEC)=-15541.294 | | E(HARM)=1197.742 E(CDIH)=9.538 E(NCS )=0.000 E(NOE )=12.525 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6658.903 E(kin)=3968.449 temperature=273.096 | | Etotal =-10627.351 grad(E)=27.330 E(BOND)=1486.266 E(ANGL)=1110.742 | | E(DIHE)=662.633 E(IMPR)=139.194 E(VDW )=786.161 E(ELEC)=-15798.000 | | E(HARM)=963.611 E(CDIH)=7.907 E(NCS )=0.000 E(NOE )=14.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=796.598 E(kin)=222.547 temperature=15.315 | | Etotal =680.522 grad(E)=1.664 E(BOND)=128.622 E(ANGL)=95.820 | | E(DIHE)=4.447 E(IMPR)=5.533 E(VDW )=87.284 E(ELEC)=178.910 | | E(HARM)=406.476 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=1.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5771.572 E(kin)=4435.978 temperature=305.270 | | Etotal =-10207.550 grad(E)=29.011 E(BOND)=1615.138 E(ANGL)=1219.816 | | E(DIHE)=652.093 E(IMPR)=143.713 E(VDW )=801.288 E(ELEC)=-15766.719 | | E(HARM)=1103.197 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=21.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5703.578 E(kin)=4376.457 temperature=301.174 | | Etotal =-10080.035 grad(E)=28.990 E(BOND)=1621.129 E(ANGL)=1197.849 | | E(DIHE)=659.590 E(IMPR)=142.470 E(VDW )=733.656 E(ELEC)=-15589.185 | | E(HARM)=1131.987 E(CDIH)=7.156 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.973 E(kin)=76.153 temperature=5.241 | | Etotal =82.523 grad(E)=0.606 E(BOND)=72.159 E(ANGL)=47.376 | | E(DIHE)=3.636 E(IMPR)=4.009 E(VDW )=43.935 E(ELEC)=87.204 | | E(HARM)=22.481 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=2.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6181.240 E(kin)=4172.453 temperature=287.135 | | Etotal =-10353.693 grad(E)=28.160 E(BOND)=1553.697 E(ANGL)=1154.295 | | E(DIHE)=661.112 E(IMPR)=140.832 E(VDW )=759.909 E(ELEC)=-15693.593 | | E(HARM)=1047.799 E(CDIH)=7.532 E(NCS )=0.000 E(NOE )=14.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=738.754 E(kin)=263.213 temperature=18.113 | | Etotal =556.640 grad(E)=1.502 E(BOND)=124.186 E(ANGL)=87.235 | | E(DIHE)=4.337 E(IMPR)=5.101 E(VDW )=73.916 E(ELEC)=175.236 | | E(HARM)=299.919 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=2.376 | | 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 477017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5781.825 E(kin)=4374.170 temperature=301.016 | | Etotal =-10155.995 grad(E)=28.587 E(BOND)=1598.120 E(ANGL)=1173.161 | | E(DIHE)=667.574 E(IMPR)=143.026 E(VDW )=773.871 E(ELEC)=-15664.480 | | E(HARM)=1129.810 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=17.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5802.930 E(kin)=4359.393 temperature=300.000 | | Etotal =-10162.324 grad(E)=28.753 E(BOND)=1602.616 E(ANGL)=1186.805 | | E(DIHE)=662.676 E(IMPR)=137.386 E(VDW )=820.929 E(ELEC)=-15695.868 | | E(HARM)=1100.149 E(CDIH)=6.310 E(NCS )=0.000 E(NOE )=16.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.084 E(kin)=68.350 temperature=4.704 | | Etotal =66.365 grad(E)=0.521 E(BOND)=64.440 E(ANGL)=35.932 | | E(DIHE)=4.954 E(IMPR)=5.270 E(VDW )=30.080 E(ELEC)=31.507 | | E(HARM)=22.171 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=2.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6055.137 E(kin)=4234.766 temperature=291.423 | | Etotal =-10289.903 grad(E)=28.357 E(BOND)=1570.004 E(ANGL)=1165.132 | | E(DIHE)=661.633 E(IMPR)=139.683 E(VDW )=780.249 E(ELEC)=-15694.351 | | E(HARM)=1065.249 E(CDIH)=7.124 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 150 steps ----------------------- | E(kin)+E(total)=629.046 E(kin)=235.607 temperature=16.214 | | Etotal =464.943 grad(E)=1.294 E(BOND)=110.442 E(ANGL)=75.753 | | E(DIHE)=4.612 E(IMPR)=5.408 E(VDW )=69.075 E(ELEC)=144.235 | | E(HARM)=246.456 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=2.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5920.848 E(kin)=4499.104 temperature=309.614 | | Etotal =-10419.952 grad(E)=27.721 E(BOND)=1519.205 E(ANGL)=1123.701 | | E(DIHE)=673.449 E(IMPR)=139.113 E(VDW )=736.185 E(ELEC)=-15621.728 | | E(HARM)=987.187 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=18.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5822.255 E(kin)=4385.027 temperature=301.764 | | Etotal =-10207.282 grad(E)=28.680 E(BOND)=1596.336 E(ANGL)=1192.427 | | E(DIHE)=673.129 E(IMPR)=146.043 E(VDW )=768.044 E(ELEC)=-15696.567 | | E(HARM)=1088.746 E(CDIH)=7.746 E(NCS )=0.000 E(NOE )=16.813 | | 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)=36.411 E(kin)=63.594 temperature=4.376 | | Etotal =80.993 grad(E)=0.413 E(BOND)=65.941 E(ANGL)=26.954 | | E(DIHE)=4.780 E(IMPR)=3.732 E(VDW )=17.639 E(ELEC)=52.741 | | E(HARM)=63.234 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=2.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5996.917 E(kin)=4272.331 temperature=294.008 | | Etotal =-10269.248 grad(E)=28.438 E(BOND)=1576.587 E(ANGL)=1171.956 | | E(DIHE)=664.507 E(IMPR)=141.273 E(VDW )=777.198 E(ELEC)=-15694.905 | | E(HARM)=1071.123 E(CDIH)=7.280 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=554.324 E(kin)=216.512 temperature=14.900 | | Etotal =406.262 grad(E)=1.148 E(BOND)=101.809 E(ANGL)=68.009 | | E(DIHE)=6.815 E(IMPR)=5.745 E(VDW )=60.698 E(ELEC)=127.668 | | E(HARM)=216.006 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=2.631 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.79879 -0.45890 -23.11467 velocity [A/ps] : 0.06013 -0.02614 0.01149 ang. mom. [amu A/ps] :-105633.98447 7111.45046-264034.40862 kin. ener. [Kcal/mol] : 1.29077 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 400.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.79879 -0.45890 -23.11467 velocity [A/ps] : 0.05072 -0.01192 0.03661 ang. mom. [amu A/ps] :-155097.97439 233179.27325 163065.71918 kin. ener. [Kcal/mol] : 1.18122 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.79879 -0.45890 -23.11467 velocity [A/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)=-5647.050 E(kin)=5760.088 temperature=396.391 | | Etotal =-11407.139 grad(E)=27.236 E(BOND)=1519.205 E(ANGL)=1123.701 | | E(DIHE)=673.449 E(IMPR)=139.113 E(VDW )=736.185 E(ELEC)=-15621.728 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=18.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2688.342 E(kin)=5581.085 temperature=384.072 | | Etotal =-8269.427 grad(E)=34.218 E(BOND)=2196.889 E(ANGL)=1549.849 | | E(DIHE)=669.084 E(IMPR)=169.526 E(VDW )=592.702 E(ELEC)=-15020.254 | | E(HARM)=1538.347 E(CDIH)=14.744 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3952.109 E(kin)=5324.973 temperature=366.448 | | Etotal =-9277.082 grad(E)=31.973 E(BOND)=1922.274 E(ANGL)=1427.591 | | E(DIHE)=675.620 E(IMPR)=148.751 E(VDW )=717.620 E(ELEC)=-15404.113 | | E(HARM)=1205.643 E(CDIH)=8.895 E(NCS )=0.000 E(NOE )=20.636 | | 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)=980.192 E(kin)=220.141 temperature=15.149 | | Etotal =868.659 grad(E)=1.595 E(BOND)=151.579 E(ANGL)=114.491 | | E(DIHE)=3.011 E(IMPR)=9.399 E(VDW )=92.918 E(ELEC)=216.030 | | E(HARM)=525.841 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=2.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2767.808 E(kin)=5914.373 temperature=407.008 | | Etotal =-8682.181 grad(E)=33.668 E(BOND)=2046.510 E(ANGL)=1614.632 | | E(DIHE)=655.917 E(IMPR)=155.438 E(VDW )=796.821 E(ELEC)=-15400.400 | | E(HARM)=1422.399 E(CDIH)=5.589 E(NCS )=0.000 E(NOE )=20.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2643.994 E(kin)=5834.711 temperature=401.526 | | Etotal =-8478.705 grad(E)=33.889 E(BOND)=2107.987 E(ANGL)=1569.949 | | E(DIHE)=669.077 E(IMPR)=161.067 E(VDW )=699.014 E(ELEC)=-15166.899 | | E(HARM)=1455.618 E(CDIH)=9.321 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.809 E(kin)=92.383 temperature=6.358 | | Etotal =114.293 grad(E)=0.531 E(BOND)=69.276 E(ANGL)=49.675 | | E(DIHE)=5.289 E(IMPR)=5.312 E(VDW )=59.566 E(ELEC)=120.631 | | E(HARM)=24.727 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=1.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3298.052 E(kin)=5579.842 temperature=383.987 | | Etotal =-8877.894 grad(E)=32.931 E(BOND)=2015.131 E(ANGL)=1498.770 | | E(DIHE)=672.348 E(IMPR)=154.909 E(VDW )=708.317 E(ELEC)=-15285.506 | | E(HARM)=1330.631 E(CDIH)=9.108 E(NCS )=0.000 E(NOE )=18.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=953.635 E(kin)=305.707 temperature=21.038 | | Etotal =736.999 grad(E)=1.527 E(BOND)=150.033 E(ANGL)=113.377 | | E(DIHE)=5.406 E(IMPR)=9.808 E(VDW )=78.597 E(ELEC)=211.372 | | E(HARM)=392.660 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=3.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2871.632 E(kin)=5747.293 temperature=395.510 | | Etotal =-8618.925 grad(E)=33.934 E(BOND)=2107.956 E(ANGL)=1557.881 | | E(DIHE)=669.840 E(IMPR)=147.983 E(VDW )=690.883 E(ELEC)=-15199.539 | | E(HARM)=1379.402 E(CDIH)=7.479 E(NCS )=0.000 E(NOE )=19.190 | | 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)=-2878.557 E(kin)=5825.123 temperature=400.866 | | Etotal =-8703.681 grad(E)=33.526 E(BOND)=2093.673 E(ANGL)=1537.417 | | E(DIHE)=661.662 E(IMPR)=146.499 E(VDW )=753.163 E(ELEC)=-15308.892 | | E(HARM)=1385.934 E(CDIH)=7.373 E(NCS )=0.000 E(NOE )=19.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.875 E(kin)=80.249 temperature=5.523 | | Etotal =82.906 grad(E)=0.633 E(BOND)=58.510 E(ANGL)=53.847 | | E(DIHE)=7.587 E(IMPR)=5.405 E(VDW )=40.469 E(ELEC)=60.416 | | E(HARM)=13.412 E(CDIH)=2.431 E(NCS )=0.000 E(NOE )=2.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3158.220 E(kin)=5661.602 temperature=389.613 | | Etotal =-8819.823 grad(E)=33.129 E(BOND)=2041.311 E(ANGL)=1511.652 | | E(DIHE)=668.786 E(IMPR)=152.106 E(VDW )=723.265 E(ELEC)=-15293.301 | | E(HARM)=1349.065 E(CDIH)=8.530 E(NCS )=0.000 E(NOE )=18.763 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=803.834 E(kin)=278.963 temperature=19.197 | | Etotal =609.218 grad(E)=1.329 E(BOND)=132.358 E(ANGL)=99.338 | | E(DIHE)=8.003 E(IMPR)=9.465 E(VDW )=71.492 E(ELEC)=176.419 | | E(HARM)=321.757 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=3.171 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2899.990 E(kin)=6029.501 temperature=414.931 | | Etotal =-8929.491 grad(E)=32.173 E(BOND)=1947.737 E(ANGL)=1504.205 | | E(DIHE)=671.928 E(IMPR)=166.458 E(VDW )=775.668 E(ELEC)=-15384.621 | | E(HARM)=1358.899 E(CDIH)=6.499 E(NCS )=0.000 E(NOE )=23.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2848.914 E(kin)=5822.554 temperature=400.690 | | Etotal =-8671.467 grad(E)=33.510 E(BOND)=2083.655 E(ANGL)=1550.250 | | E(DIHE)=669.849 E(IMPR)=162.391 E(VDW )=708.755 E(ELEC)=-15275.827 | | E(HARM)=1404.642 E(CDIH)=8.305 E(NCS )=0.000 E(NOE )=16.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.838 E(kin)=77.193 temperature=5.312 | | Etotal =82.669 grad(E)=0.679 E(BOND)=59.846 E(ANGL)=59.890 | | E(DIHE)=2.488 E(IMPR)=7.113 E(VDW )=33.353 E(ELEC)=72.143 | | E(HARM)=21.292 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=3.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3080.894 E(kin)=5701.840 temperature=392.382 | | Etotal =-8782.734 grad(E)=33.224 E(BOND)=2051.897 E(ANGL)=1521.302 | | E(DIHE)=669.052 E(IMPR)=154.677 E(VDW )=719.638 E(ELEC)=-15288.933 | | E(HARM)=1362.959 E(CDIH)=8.474 E(NCS )=0.000 E(NOE )=18.201 | | 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 200 steps ----------------------- | E(kin)+E(total)=708.970 E(kin)=254.386 temperature=17.506 | | Etotal =533.100 grad(E)=1.211 E(BOND)=119.877 E(ANGL)=92.612 | | E(DIHE)=7.056 E(IMPR)=9.984 E(VDW )=64.428 E(ELEC)=157.166 | | E(HARM)=279.890 E(CDIH)=2.922 E(NCS )=0.000 E(NOE )=3.402 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.79552 -0.45715 -23.11786 velocity [A/ps] : 0.01283 -0.02529 -0.02289 ang. mom. [amu A/ps] : -39405.63705 -25413.78815 -42091.15982 kin. ener. [Kcal/mol] : 0.38695 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 500.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1915 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.79552 -0.45715 -23.11786 velocity [A/ps] : -0.01742 -0.00948 0.00572 ang. mom. [amu A/ps] : 206853.69815 -84383.53360-300613.51491 kin. ener. [Kcal/mol] : 0.12404 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.79552 -0.45715 -23.11786 velocity [A/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)=-3093.814 E(kin)=7194.576 temperature=495.108 | | Etotal =-10288.390 grad(E)=31.673 E(BOND)=1947.737 E(ANGL)=1504.205 | | E(DIHE)=671.928 E(IMPR)=166.458 E(VDW )=775.668 E(ELEC)=-15384.621 | | E(HARM)=0.000 E(CDIH)=6.499 E(NCS )=0.000 E(NOE )=23.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=311.739 E(kin)=7084.387 temperature=487.525 | | Etotal =-6772.649 grad(E)=38.034 E(BOND)=2673.559 E(ANGL)=1909.843 | | E(DIHE)=671.939 E(IMPR)=203.528 E(VDW )=580.558 E(ELEC)=-14767.528 | | E(HARM)=1922.641 E(CDIH)=9.605 E(NCS )=0.000 E(NOE )=23.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1205.994 E(kin)=6705.706 temperature=461.465 | | Etotal =-7911.699 grad(E)=36.036 E(BOND)=2402.935 E(ANGL)=1747.206 | | E(DIHE)=675.334 E(IMPR)=171.377 E(VDW )=693.147 E(ELEC)=-15122.015 | | E(HARM)=1483.745 E(CDIH)=11.247 E(NCS )=0.000 E(NOE )=25.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1138.627 E(kin)=241.808 temperature=16.640 | | Etotal =1040.533 grad(E)=1.624 E(BOND)=173.910 E(ANGL)=137.583 | | E(DIHE)=3.444 E(IMPR)=16.347 E(VDW )=94.113 E(ELEC)=207.225 | | E(HARM)=671.221 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=2.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=344.477 E(kin)=7227.082 temperature=497.345 | | Etotal =-6882.605 grad(E)=38.790 E(BOND)=2689.109 E(ANGL)=2007.270 | | E(DIHE)=664.824 E(IMPR)=178.771 E(VDW )=717.949 E(ELEC)=-14941.140 | | E(HARM)=1768.506 E(CDIH)=9.774 E(NCS )=0.000 E(NOE )=22.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=372.021 E(kin)=7265.600 temperature=499.995 | | Etotal =-6893.579 grad(E)=38.160 E(BOND)=2647.340 E(ANGL)=1923.583 | | E(DIHE)=671.734 E(IMPR)=184.528 E(VDW )=666.163 E(ELEC)=-14787.578 | | E(HARM)=1769.612 E(CDIH)=10.536 E(NCS )=0.000 E(NOE )=20.502 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.427 E(kin)=95.959 temperature=6.604 | | Etotal =97.961 grad(E)=0.698 E(BOND)=87.591 E(ANGL)=55.108 | | E(DIHE)=3.271 E(IMPR)=6.339 E(VDW )=44.916 E(ELEC)=84.719 | | E(HARM)=47.318 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=7.345 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-416.986 E(kin)=6985.653 temperature=480.730 | | Etotal =-7402.639 grad(E)=37.098 E(BOND)=2525.138 E(ANGL)=1835.394 | | E(DIHE)=673.534 E(IMPR)=177.952 E(VDW )=679.655 E(ELEC)=-14954.796 | | E(HARM)=1626.679 E(CDIH)=10.891 E(NCS )=0.000 E(NOE )=22.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1127.503 E(kin)=334.978 temperature=23.052 | | Etotal =897.382 grad(E)=1.640 E(BOND)=184.098 E(ANGL)=136.968 | | E(DIHE)=3.811 E(IMPR)=14.033 E(VDW )=74.963 E(ELEC)=230.265 | | E(HARM)=496.808 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=5.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=276.855 E(kin)=7217.220 temperature=496.666 | | Etotal =-6940.365 grad(E)=37.847 E(BOND)=2537.152 E(ANGL)=1924.866 | | E(DIHE)=663.017 E(IMPR)=184.472 E(VDW )=681.424 E(ELEC)=-14668.489 | | E(HARM)=1704.531 E(CDIH)=8.195 E(NCS )=0.000 E(NOE )=24.467 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=213.257 E(kin)=7274.932 temperature=500.638 | | Etotal =-7061.675 grad(E)=37.895 E(BOND)=2602.562 E(ANGL)=1890.259 | | E(DIHE)=666.398 E(IMPR)=171.718 E(VDW )=739.518 E(ELEC)=-14861.011 | | E(HARM)=1696.018 E(CDIH)=10.618 E(NCS )=0.000 E(NOE )=22.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.408 E(kin)=85.313 temperature=5.871 | | Etotal =89.281 grad(E)=0.438 E(BOND)=55.961 E(ANGL)=53.005 | | E(DIHE)=1.739 E(IMPR)=6.324 E(VDW )=27.241 E(ELEC)=83.260 | | E(HARM)=28.510 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=2.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-206.905 E(kin)=7082.079 temperature=487.366 | | Etotal =-7288.984 grad(E)=37.364 E(BOND)=2550.946 E(ANGL)=1853.683 | | E(DIHE)=671.156 E(IMPR)=175.874 E(VDW )=699.609 E(ELEC)=-14923.535 | | E(HARM)=1649.792 E(CDIH)=10.800 E(NCS )=0.000 E(NOE )=22.691 | | 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 150 steps ----------------------- | E(kin)+E(total)=967.984 E(kin)=309.563 temperature=21.303 | | Etotal =751.901 grad(E)=1.414 E(BOND)=158.021 E(ANGL)=118.795 | | E(DIHE)=4.691 E(IMPR)=12.380 E(VDW )=69.209 E(ELEC)=199.031 | | E(HARM)=407.290 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=5.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=191.542 E(kin)=7401.462 temperature=509.345 | | Etotal =-7209.920 grad(E)=37.166 E(BOND)=2549.818 E(ANGL)=1848.700 | | E(DIHE)=669.016 E(IMPR)=170.245 E(VDW )=739.496 E(ELEC)=-14865.370 | | E(HARM)=1643.862 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=28.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=264.881 E(kin)=7283.821 temperature=501.249 | | Etotal =-7018.940 grad(E)=37.935 E(BOND)=2602.870 E(ANGL)=1896.318 | | E(DIHE)=668.617 E(IMPR)=182.097 E(VDW )=671.995 E(ELEC)=-14773.068 | | E(HARM)=1695.967 E(CDIH)=12.740 E(NCS )=0.000 E(NOE )=23.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.326 E(kin)=57.179 temperature=3.935 | | Etotal =68.332 grad(E)=0.398 E(BOND)=72.067 E(ANGL)=60.008 | | E(DIHE)=5.352 E(IMPR)=5.174 E(VDW )=28.515 E(ELEC)=76.381 | | E(HARM)=21.464 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=4.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-88.959 E(kin)=7132.515 temperature=490.837 | | Etotal =-7221.473 grad(E)=37.507 E(BOND)=2563.927 E(ANGL)=1864.341 | | E(DIHE)=670.521 E(IMPR)=177.430 E(VDW )=692.706 E(ELEC)=-14885.918 | | E(HARM)=1661.336 E(CDIH)=11.285 E(NCS )=0.000 E(NOE )=22.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=862.925 E(kin)=283.408 temperature=19.503 | | Etotal =662.463 grad(E)=1.265 E(BOND)=143.289 E(ANGL)=108.744 | | E(DIHE)=4.987 E(IMPR)=11.353 E(VDW )=62.759 E(ELEC)=188.185 | | E(HARM)=353.452 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=4.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.01026 0.01303 -0.05985 ang. mom. [amu A/ps] : 78094.79867 -4264.85379 167088.80719 kin. ener. [Kcal/mol] : 1.12338 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4875 SELRPN: 0 atoms have been selected out of 4875 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> nstep=$mdsteps.hot timest=0.004 {ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> !trajectory=1xxx_hot.dat nsavc=5 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : -0.06828 -0.00673 0.02247 ang. mom. [amu A/ps] : -55701.19278 15761.85460 59012.96516 kin. ener. [Kcal/mol] : 1.51838 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12595 exclusions, 4287 interactions(1-4) and 8308 GB exclusions NBONDS: found 476468 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)=-194.189 E(kin)=7321.561 temperature=503.846 | | Etotal =-7515.750 grad(E)=36.679 E(BOND)=2549.818 E(ANGL)=1848.700 | | E(DIHE)=2007.047 E(IMPR)=170.245 E(VDW )=739.496 E(ELEC)=-14865.370 | | E(HARM)=0.000 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=28.386 | | 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 476651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-95.892 E(kin)=7349.817 temperature=505.791 | | Etotal =-7445.709 grad(E)=36.914 E(BOND)=2432.635 E(ANGL)=1972.069 | | E(DIHE)=1718.066 E(IMPR)=198.578 E(VDW )=573.066 E(ELEC)=-14400.429 | | E(HARM)=0.000 E(CDIH)=13.819 E(NCS )=0.000 E(NOE )=46.487 | | 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)=-115.908 E(kin)=7254.017 temperature=499.198 | | Etotal =-7369.925 grad(E)=37.270 E(BOND)=2513.596 E(ANGL)=1984.918 | | E(DIHE)=1830.261 E(IMPR)=191.214 E(VDW )=700.626 E(ELEC)=-14634.522 | | E(HARM)=0.000 E(CDIH)=13.822 E(NCS )=0.000 E(NOE )=30.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.969 E(kin)=90.607 temperature=6.235 | | Etotal =101.916 grad(E)=0.487 E(BOND)=68.913 E(ANGL)=62.225 | | E(DIHE)=84.440 E(IMPR)=9.144 E(VDW )=82.034 E(ELEC)=149.470 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=11.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-365.103 E(kin)=7204.627 temperature=495.799 | | Etotal =-7569.730 grad(E)=38.066 E(BOND)=2446.098 E(ANGL)=2171.011 | | E(DIHE)=1618.312 E(IMPR)=193.797 E(VDW )=368.338 E(ELEC)=-14410.653 | | E(HARM)=0.000 E(CDIH)=11.854 E(NCS )=0.000 E(NOE )=31.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-273.919 E(kin)=7300.456 temperature=502.394 | | Etotal =-7574.375 grad(E)=37.090 E(BOND)=2467.809 E(ANGL)=2031.635 | | E(DIHE)=1648.873 E(IMPR)=195.871 E(VDW )=409.649 E(ELEC)=-14374.774 | | E(HARM)=0.000 E(CDIH)=13.164 E(NCS )=0.000 E(NOE )=33.398 | | 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)=69.157 E(kin)=93.176 temperature=6.412 | | Etotal =99.494 grad(E)=0.644 E(BOND)=63.397 E(ANGL)=63.856 | | E(DIHE)=28.278 E(IMPR)=4.541 E(VDW )=80.319 E(ELEC)=65.562 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=7.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-194.913 E(kin)=7277.237 temperature=500.796 | | Etotal =-7472.150 grad(E)=37.180 E(BOND)=2490.703 E(ANGL)=2008.276 | | E(DIHE)=1739.567 E(IMPR)=193.543 E(VDW )=555.137 E(ELEC)=-14504.648 | | E(HARM)=0.000 E(CDIH)=13.493 E(NCS )=0.000 E(NOE )=31.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=102.729 E(kin)=94.789 temperature=6.523 | | Etotal =143.502 grad(E)=0.578 E(BOND)=70.059 E(ANGL)=67.234 | | E(DIHE)=110.410 E(IMPR)=7.586 E(VDW )=166.605 E(ELEC)=173.745 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=9.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-592.886 E(kin)=7373.073 temperature=507.391 | | Etotal =-7965.959 grad(E)=37.266 E(BOND)=2331.347 E(ANGL)=2108.181 | | E(DIHE)=1640.928 E(IMPR)=222.924 E(VDW )=344.545 E(ELEC)=-14652.388 | | E(HARM)=0.000 E(CDIH)=18.060 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)=-509.700 E(kin)=7298.131 temperature=502.234 | | Etotal =-7807.831 grad(E)=36.704 E(BOND)=2426.852 E(ANGL)=2095.261 | | E(DIHE)=1623.218 E(IMPR)=210.091 E(VDW )=380.759 E(ELEC)=-14587.237 | | E(HARM)=0.000 E(CDIH)=14.797 E(NCS )=0.000 E(NOE )=28.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.603 E(kin)=83.283 temperature=5.731 | | Etotal =90.760 grad(E)=0.629 E(BOND)=67.514 E(ANGL)=66.665 | | E(DIHE)=12.651 E(IMPR)=7.611 E(VDW )=24.164 E(ELEC)=45.652 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=6.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-299.842 E(kin)=7284.201 temperature=501.275 | | Etotal =-7584.044 grad(E)=37.021 E(BOND)=2469.419 E(ANGL)=2037.271 | | E(DIHE)=1700.784 E(IMPR)=199.059 E(VDW )=497.011 E(ELEC)=-14532.178 | | E(HARM)=0.000 E(CDIH)=13.927 E(NCS )=0.000 E(NOE )=30.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.568 E(kin)=91.646 temperature=6.307 | | Etotal =203.752 grad(E)=0.637 E(BOND)=75.482 E(ANGL)=78.590 | | E(DIHE)=105.776 E(IMPR)=10.887 E(VDW )=159.552 E(ELEC)=149.450 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=8.954 | | 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 486845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-854.510 E(kin)=7293.204 temperature=501.895 | | Etotal =-8147.714 grad(E)=36.566 E(BOND)=2413.731 E(ANGL)=2071.187 | | E(DIHE)=1639.648 E(IMPR)=233.603 E(VDW )=389.262 E(ELEC)=-14936.979 | | E(HARM)=0.000 E(CDIH)=13.454 E(NCS )=0.000 E(NOE )=28.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-721.986 E(kin)=7296.343 temperature=502.111 | | Etotal =-8018.329 grad(E)=36.435 E(BOND)=2390.792 E(ANGL)=2103.694 | | E(DIHE)=1643.767 E(IMPR)=225.114 E(VDW )=402.339 E(ELEC)=-14825.547 | | E(HARM)=0.000 E(CDIH)=13.699 E(NCS )=0.000 E(NOE )=27.813 | | 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)=68.973 E(kin)=84.142 temperature=5.790 | | Etotal =116.824 grad(E)=0.656 E(BOND)=61.760 E(ANGL)=57.857 | | E(DIHE)=11.608 E(IMPR)=3.098 E(VDW )=26.135 E(ELEC)=79.319 | | E(HARM)=0.000 E(CDIH)=3.484 E(NCS )=0.000 E(NOE )=3.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-405.378 E(kin)=7287.237 temperature=501.484 | | Etotal =-7692.615 grad(E)=36.875 E(BOND)=2449.762 E(ANGL)=2053.877 | | E(DIHE)=1686.530 E(IMPR)=205.572 E(VDW )=473.343 E(ELEC)=-14605.520 | | E(HARM)=0.000 E(CDIH)=13.870 E(NCS )=0.000 E(NOE )=29.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=238.616 E(kin)=89.982 temperature=6.192 | | Etotal =264.407 grad(E)=0.690 E(BOND)=79.912 E(ANGL)=79.350 | | E(DIHE)=95.051 E(IMPR)=14.785 E(VDW )=144.720 E(ELEC)=185.638 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=8.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1133.365 E(kin)=7391.548 temperature=508.663 | | Etotal =-8524.913 grad(E)=35.735 E(BOND)=2334.688 E(ANGL)=2034.678 | | E(DIHE)=1616.774 E(IMPR)=224.009 E(VDW )=521.385 E(ELEC)=-15289.135 | | E(HARM)=0.000 E(CDIH)=10.957 E(NCS )=0.000 E(NOE )=21.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-960.022 E(kin)=7300.434 temperature=502.393 | | Etotal =-8260.456 grad(E)=36.209 E(BOND)=2365.141 E(ANGL)=2108.207 | | E(DIHE)=1632.764 E(IMPR)=231.350 E(VDW )=444.627 E(ELEC)=-15093.743 | | E(HARM)=0.000 E(CDIH)=16.355 E(NCS )=0.000 E(NOE )=34.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.317 E(kin)=60.413 temperature=4.157 | | Etotal =117.972 grad(E)=0.492 E(BOND)=51.505 E(ANGL)=53.412 | | E(DIHE)=15.898 E(IMPR)=4.293 E(VDW )=37.652 E(ELEC)=108.523 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=9.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-516.307 E(kin)=7289.876 temperature=501.666 | | Etotal =-7806.183 grad(E)=36.741 E(BOND)=2432.838 E(ANGL)=2064.743 | | E(DIHE)=1675.776 E(IMPR)=210.728 E(VDW )=467.600 E(ELEC)=-14703.165 | | E(HARM)=0.000 E(CDIH)=14.367 E(NCS )=0.000 E(NOE )=30.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=309.989 E(kin)=85.060 temperature=5.854 | | Etotal =332.119 grad(E)=0.707 E(BOND)=82.371 E(ANGL)=77.974 | | E(DIHE)=87.982 E(IMPR)=16.878 E(VDW )=131.036 E(ELEC)=260.888 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=8.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1251.054 E(kin)=7284.569 temperature=501.301 | | Etotal =-8535.623 grad(E)=35.629 E(BOND)=2337.840 E(ANGL)=2093.458 | | E(DIHE)=1603.580 E(IMPR)=230.710 E(VDW )=515.189 E(ELEC)=-15373.317 | | E(HARM)=0.000 E(CDIH)=18.273 E(NCS )=0.000 E(NOE )=38.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1235.723 E(kin)=7276.542 temperature=500.748 | | Etotal =-8512.265 grad(E)=36.004 E(BOND)=2349.984 E(ANGL)=2077.211 | | E(DIHE)=1622.152 E(IMPR)=211.335 E(VDW )=571.744 E(ELEC)=-15387.875 | | E(HARM)=0.000 E(CDIH)=17.101 E(NCS )=0.000 E(NOE )=26.083 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.335 E(kin)=49.200 temperature=3.386 | | Etotal =52.808 grad(E)=0.390 E(BOND)=43.533 E(ANGL)=43.211 | | E(DIHE)=6.505 E(IMPR)=7.124 E(VDW )=34.246 E(ELEC)=59.056 | | E(HARM)=0.000 E(CDIH)=5.381 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 300 steps ----------------------------- | E(kin)+E(total)=-636.210 E(kin)=7287.654 temperature=501.513 | | Etotal =-7923.863 grad(E)=36.619 E(BOND)=2419.029 E(ANGL)=2066.821 | | E(DIHE)=1666.839 E(IMPR)=210.829 E(VDW )=484.957 E(ELEC)=-14817.283 | | E(HARM)=0.000 E(CDIH)=14.823 E(NCS )=0.000 E(NOE )=30.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=390.073 E(kin)=80.359 temperature=5.530 | | Etotal =402.029 grad(E)=0.719 E(BOND)=83.207 E(ANGL)=73.481 | | E(DIHE)=82.807 E(IMPR)=15.681 E(VDW )=126.533 E(ELEC)=349.879 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=8.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1249.087 E(kin)=7230.725 temperature=497.595 | | Etotal =-8479.812 grad(E)=35.616 E(BOND)=2315.100 E(ANGL)=2118.877 | | E(DIHE)=1599.984 E(IMPR)=255.854 E(VDW )=548.891 E(ELEC)=-15362.120 | | E(HARM)=0.000 E(CDIH)=11.106 E(NCS )=0.000 E(NOE )=32.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1308.948 E(kin)=7263.749 temperature=499.868 | | Etotal =-8572.697 grad(E)=35.903 E(BOND)=2333.593 E(ANGL)=2078.634 | | E(DIHE)=1584.899 E(IMPR)=232.605 E(VDW )=473.523 E(ELEC)=-15325.329 | | E(HARM)=0.000 E(CDIH)=16.053 E(NCS )=0.000 E(NOE )=33.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.547 E(kin)=51.602 temperature=3.551 | | Etotal =57.877 grad(E)=0.204 E(BOND)=51.815 E(ANGL)=36.654 | | E(DIHE)=15.265 E(IMPR)=12.199 E(VDW )=37.563 E(ELEC)=49.528 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=5.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-732.315 E(kin)=7284.239 temperature=501.278 | | Etotal =-8016.554 grad(E)=36.516 E(BOND)=2406.824 E(ANGL)=2068.509 | | E(DIHE)=1655.133 E(IMPR)=213.940 E(VDW )=483.324 E(ELEC)=-14889.861 | | E(HARM)=0.000 E(CDIH)=14.998 E(NCS )=0.000 E(NOE )=30.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=431.254 E(kin)=77.365 temperature=5.324 | | Etotal =436.538 grad(E)=0.716 E(BOND)=84.922 E(ANGL)=69.549 | | E(DIHE)=82.054 E(IMPR)=17.032 E(VDW )=118.072 E(ELEC)=369.977 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=8.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1373.209 E(kin)=7314.835 temperature=503.384 | | Etotal =-8688.043 grad(E)=35.384 E(BOND)=2278.398 E(ANGL)=2137.678 | | E(DIHE)=1600.035 E(IMPR)=233.548 E(VDW )=518.240 E(ELEC)=-15515.008 | | E(HARM)=0.000 E(CDIH)=21.825 E(NCS )=0.000 E(NOE )=37.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1249.499 E(kin)=7283.309 temperature=501.214 | | Etotal =-8532.809 grad(E)=35.967 E(BOND)=2344.658 E(ANGL)=2095.033 | | E(DIHE)=1586.498 E(IMPR)=233.583 E(VDW )=536.283 E(ELEC)=-15380.502 | | E(HARM)=0.000 E(CDIH)=16.426 E(NCS )=0.000 E(NOE )=35.211 | | 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)=58.468 E(kin)=44.727 temperature=3.078 | | Etotal =82.674 grad(E)=0.259 E(BOND)=47.250 E(ANGL)=44.966 | | E(DIHE)=15.163 E(IMPR)=6.667 E(VDW )=20.515 E(ELEC)=53.326 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=4.550 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-796.963 E(kin)=7284.123 temperature=501.270 | | Etotal =-8081.086 grad(E)=36.448 E(BOND)=2399.053 E(ANGL)=2071.824 | | E(DIHE)=1646.554 E(IMPR)=216.395 E(VDW )=489.944 E(ELEC)=-14951.191 | | E(HARM)=0.000 E(CDIH)=15.177 E(NCS )=0.000 E(NOE )=31.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=438.652 E(kin)=74.077 temperature=5.098 | | Etotal =443.565 grad(E)=0.700 E(BOND)=83.738 E(ANGL)=67.544 | | E(DIHE)=80.220 E(IMPR)=17.367 E(VDW )=112.061 E(ELEC)=382.698 | | E(HARM)=0.000 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=7.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1462.267 E(kin)=7376.505 temperature=507.628 | | Etotal =-8838.772 grad(E)=35.219 E(BOND)=2349.371 E(ANGL)=2001.733 | | E(DIHE)=1564.600 E(IMPR)=225.341 E(VDW )=501.393 E(ELEC)=-15547.874 | | E(HARM)=0.000 E(CDIH)=19.406 E(NCS )=0.000 E(NOE )=47.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1412.345 E(kin)=7278.192 temperature=500.862 | | Etotal =-8690.536 grad(E)=35.816 E(BOND)=2324.740 E(ANGL)=2063.791 | | E(DIHE)=1590.328 E(IMPR)=234.375 E(VDW )=494.301 E(ELEC)=-15449.865 | | E(HARM)=0.000 E(CDIH)=17.093 E(NCS )=0.000 E(NOE )=34.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.233 E(kin)=49.311 temperature=3.393 | | Etotal =57.671 grad(E)=0.432 E(BOND)=56.849 E(ANGL)=35.733 | | E(DIHE)=18.810 E(IMPR)=5.956 E(VDW )=24.944 E(ELEC)=45.468 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=5.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-865.339 E(kin)=7283.464 temperature=501.225 | | Etotal =-8148.802 grad(E)=36.377 E(BOND)=2390.796 E(ANGL)=2070.932 | | E(DIHE)=1640.307 E(IMPR)=218.393 E(VDW )=490.428 E(ELEC)=-15006.599 | | E(HARM)=0.000 E(CDIH)=15.390 E(NCS )=0.000 E(NOE )=31.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=456.616 E(kin)=71.773 temperature=4.939 | | Etotal =460.372 grad(E)=0.704 E(BOND)=84.483 E(ANGL)=64.834 | | E(DIHE)=77.922 E(IMPR)=17.434 E(VDW )=105.988 E(ELEC)=393.669 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=7.676 | | 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 531674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1544.649 E(kin)=7247.038 temperature=498.718 | | Etotal =-8791.687 grad(E)=35.662 E(BOND)=2350.878 E(ANGL)=2053.260 | | E(DIHE)=1577.003 E(IMPR)=227.802 E(VDW )=432.128 E(ELEC)=-15474.494 | | E(HARM)=0.000 E(CDIH)=11.338 E(NCS )=0.000 E(NOE )=30.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1512.305 E(kin)=7273.909 temperature=500.567 | | Etotal =-8786.214 grad(E)=35.693 E(BOND)=2309.914 E(ANGL)=2034.701 | | E(DIHE)=1579.431 E(IMPR)=228.785 E(VDW )=479.015 E(ELEC)=-15468.264 | | E(HARM)=0.000 E(CDIH)=17.741 E(NCS )=0.000 E(NOE )=32.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.083 E(kin)=44.081 temperature=3.034 | | Etotal =48.869 grad(E)=0.253 E(BOND)=38.786 E(ANGL)=31.273 | | E(DIHE)=13.478 E(IMPR)=8.030 E(VDW )=38.175 E(ELEC)=54.586 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=6.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-930.035 E(kin)=7282.508 temperature=501.159 | | Etotal =-8212.544 grad(E)=36.309 E(BOND)=2382.708 E(ANGL)=2067.308 | | E(DIHE)=1634.219 E(IMPR)=219.432 E(VDW )=489.287 E(ELEC)=-15052.766 | | E(HARM)=0.000 E(CDIH)=15.625 E(NCS )=0.000 E(NOE )=31.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=474.773 E(kin)=69.561 temperature=4.787 | | Etotal =477.026 grad(E)=0.703 E(BOND)=84.634 E(ANGL)=63.238 | | E(DIHE)=76.265 E(IMPR)=17.021 E(VDW )=101.329 E(ELEC)=398.695 | | E(HARM)=0.000 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=7.595 | | 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 537118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1558.549 E(kin)=7272.756 temperature=500.488 | | Etotal =-8831.305 grad(E)=35.493 E(BOND)=2356.534 E(ANGL)=2020.157 | | E(DIHE)=1562.072 E(IMPR)=219.160 E(VDW )=469.162 E(ELEC)=-15505.152 | | E(HARM)=0.000 E(CDIH)=20.039 E(NCS )=0.000 E(NOE )=26.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1545.228 E(kin)=7268.177 temperature=500.173 | | Etotal =-8813.405 grad(E)=35.610 E(BOND)=2300.529 E(ANGL)=2038.499 | | E(DIHE)=1568.267 E(IMPR)=223.859 E(VDW )=459.843 E(ELEC)=-15454.418 | | E(HARM)=0.000 E(CDIH)=18.437 E(NCS )=0.000 E(NOE )=31.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.517 E(kin)=35.492 temperature=2.442 | | Etotal =43.353 grad(E)=0.308 E(BOND)=43.621 E(ANGL)=32.837 | | E(DIHE)=12.395 E(IMPR)=4.529 E(VDW )=16.465 E(ELEC)=37.687 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=5.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-985.962 E(kin)=7281.205 temperature=501.069 | | Etotal =-8267.167 grad(E)=36.245 E(BOND)=2375.237 E(ANGL)=2064.689 | | E(DIHE)=1628.223 E(IMPR)=219.835 E(VDW )=486.610 E(ELEC)=-15089.279 | | E(HARM)=0.000 E(CDIH)=15.881 E(NCS )=0.000 E(NOE )=31.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=486.056 E(kin)=67.308 temperature=4.632 | | Etotal =486.698 grad(E)=0.706 E(BOND)=85.105 E(ANGL)=61.662 | | E(DIHE)=75.240 E(IMPR)=16.336 E(VDW )=97.110 E(ELEC)=397.453 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=7.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1545.919 E(kin)=7236.690 temperature=498.006 | | Etotal =-8782.609 grad(E)=35.830 E(BOND)=2336.370 E(ANGL)=2057.162 | | E(DIHE)=1564.793 E(IMPR)=232.713 E(VDW )=521.180 E(ELEC)=-15538.815 | | E(HARM)=0.000 E(CDIH)=18.952 E(NCS )=0.000 E(NOE )=25.037 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1576.905 E(kin)=7264.268 temperature=499.904 | | Etotal =-8841.173 grad(E)=35.547 E(BOND)=2294.238 E(ANGL)=2048.881 | | E(DIHE)=1561.100 E(IMPR)=218.678 E(VDW )=425.535 E(ELEC)=-15436.812 | | E(HARM)=0.000 E(CDIH)=16.686 E(NCS )=0.000 E(NOE )=30.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.445 E(kin)=32.179 temperature=2.214 | | Etotal =33.668 grad(E)=0.152 E(BOND)=38.001 E(ANGL)=28.996 | | E(DIHE)=7.088 E(IMPR)=6.015 E(VDW )=40.715 E(ELEC)=48.284 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=9.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1035.207 E(kin)=7279.794 temperature=500.972 | | Etotal =-8315.001 grad(E)=36.187 E(BOND)=2368.487 E(ANGL)=2063.372 | | E(DIHE)=1622.630 E(IMPR)=219.738 E(VDW )=481.520 E(ELEC)=-15118.241 | | E(HARM)=0.000 E(CDIH)=15.948 E(NCS )=0.000 E(NOE )=31.544 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=493.210 E(kin)=65.276 temperature=4.492 | | Etotal =492.340 grad(E)=0.704 E(BOND)=85.210 E(ANGL)=59.787 | | E(DIHE)=74.415 E(IMPR)=15.740 E(VDW )=95.224 E(ELEC)=392.715 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=7.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1565.063 E(kin)=7266.983 temperature=500.091 | | Etotal =-8832.045 grad(E)=35.857 E(BOND)=2331.859 E(ANGL)=1997.896 | | E(DIHE)=1512.367 E(IMPR)=225.223 E(VDW )=412.628 E(ELEC)=-15362.992 | | E(HARM)=0.000 E(CDIH)=14.090 E(NCS )=0.000 E(NOE )=36.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1561.930 E(kin)=7269.373 temperature=500.255 | | Etotal =-8831.303 grad(E)=35.546 E(BOND)=2298.917 E(ANGL)=2036.904 | | E(DIHE)=1547.019 E(IMPR)=229.556 E(VDW )=436.725 E(ELEC)=-15426.320 | | E(HARM)=0.000 E(CDIH)=16.021 E(NCS )=0.000 E(NOE )=29.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.824 E(kin)=42.018 temperature=2.892 | | Etotal =44.837 grad(E)=0.295 E(BOND)=41.517 E(ANGL)=36.533 | | E(DIHE)=19.404 E(IMPR)=4.760 E(VDW )=33.984 E(ELEC)=41.815 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=3.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1075.724 E(kin)=7278.992 temperature=500.917 | | Etotal =-8354.717 grad(E)=36.138 E(BOND)=2363.136 E(ANGL)=2061.336 | | E(DIHE)=1616.814 E(IMPR)=220.494 E(VDW )=478.074 E(ELEC)=-15141.939 | | E(HARM)=0.000 E(CDIH)=15.953 E(NCS )=0.000 E(NOE )=31.416 | | 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 650 steps ----------------------- | E(kin)+E(total)=494.238 E(kin)=63.849 temperature=4.394 | | Etotal =492.783 grad(E)=0.703 E(BOND)=84.726 E(ANGL)=58.753 | | E(DIHE)=74.475 E(IMPR)=15.404 E(VDW )=92.744 E(ELEC)=386.310 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=7.415 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 553219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1745.000 E(kin)=7255.977 temperature=499.333 | | Etotal =-9000.976 grad(E)=35.725 E(BOND)=2304.750 E(ANGL)=2038.785 | | E(DIHE)=1519.015 E(IMPR)=204.227 E(VDW )=417.185 E(ELEC)=-15526.694 | | E(HARM)=0.000 E(CDIH)=14.732 E(NCS )=0.000 E(NOE )=27.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1652.212 E(kin)=7288.195 temperature=501.550 | | Etotal =-8940.407 grad(E)=35.416 E(BOND)=2291.809 E(ANGL)=2045.692 | | E(DIHE)=1505.385 E(IMPR)=216.748 E(VDW )=444.434 E(ELEC)=-15488.880 | | E(HARM)=0.000 E(CDIH)=13.066 E(NCS )=0.000 E(NOE )=31.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.813 E(kin)=40.124 temperature=2.761 | | Etotal =71.188 grad(E)=0.337 E(BOND)=38.558 E(ANGL)=43.305 | | E(DIHE)=10.638 E(IMPR)=9.347 E(VDW )=23.705 E(ELEC)=66.464 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=5.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1116.902 E(kin)=7279.650 temperature=500.962 | | Etotal =-8396.552 grad(E)=36.086 E(BOND)=2358.041 E(ANGL)=2060.219 | | E(DIHE)=1608.854 E(IMPR)=220.226 E(VDW )=475.672 E(ELEC)=-15166.720 | | E(HARM)=0.000 E(CDIH)=15.747 E(NCS )=0.000 E(NOE )=31.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=499.080 E(kin)=62.499 temperature=4.301 | | Etotal =498.602 grad(E)=0.708 E(BOND)=84.317 E(ANGL)=57.927 | | E(DIHE)=77.343 E(IMPR)=15.083 E(VDW )=90.013 E(ELEC)=383.243 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=7.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1809.211 E(kin)=7179.897 temperature=494.098 | | Etotal =-8989.108 grad(E)=36.035 E(BOND)=2345.695 E(ANGL)=2018.409 | | E(DIHE)=1513.936 E(IMPR)=213.082 E(VDW )=539.505 E(ELEC)=-15662.967 | | E(HARM)=0.000 E(CDIH)=16.114 E(NCS )=0.000 E(NOE )=27.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1787.300 E(kin)=7273.115 temperature=500.513 | | Etotal =-9060.415 grad(E)=35.198 E(BOND)=2277.716 E(ANGL)=2027.935 | | E(DIHE)=1516.878 E(IMPR)=218.729 E(VDW )=448.773 E(ELEC)=-15597.807 | | E(HARM)=0.000 E(CDIH)=14.862 E(NCS )=0.000 E(NOE )=32.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.285 E(kin)=64.329 temperature=4.427 | | Etotal =72.089 grad(E)=0.625 E(BOND)=43.968 E(ANGL)=52.537 | | E(DIHE)=12.315 E(IMPR)=11.217 E(VDW )=42.031 E(ELEC)=70.962 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=3.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1161.595 E(kin)=7279.214 temperature=500.932 | | Etotal =-8440.809 grad(E)=36.027 E(BOND)=2352.686 E(ANGL)=2058.066 | | E(DIHE)=1602.723 E(IMPR)=220.126 E(VDW )=473.878 E(ELEC)=-15195.460 | | E(HARM)=0.000 E(CDIH)=15.688 E(NCS )=0.000 E(NOE )=31.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=510.378 E(kin)=62.644 temperature=4.311 | | Etotal =509.705 grad(E)=0.737 E(BOND)=84.651 E(ANGL)=58.144 | | E(DIHE)=78.228 E(IMPR)=14.861 E(VDW )=87.891 E(ELEC)=385.982 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=7.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1753.789 E(kin)=7287.487 temperature=501.502 | | Etotal =-9041.276 grad(E)=35.408 E(BOND)=2297.575 E(ANGL)=1992.825 | | E(DIHE)=1492.089 E(IMPR)=204.611 E(VDW )=393.393 E(ELEC)=-15455.443 | | E(HARM)=0.000 E(CDIH)=12.090 E(NCS )=0.000 E(NOE )=21.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1811.244 E(kin)=7260.356 temperature=499.634 | | Etotal =-9071.599 grad(E)=35.172 E(BOND)=2271.917 E(ANGL)=2021.762 | | E(DIHE)=1498.711 E(IMPR)=206.158 E(VDW )=484.830 E(ELEC)=-15597.908 | | E(HARM)=0.000 E(CDIH)=15.257 E(NCS )=0.000 E(NOE )=27.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.096 E(kin)=41.366 temperature=2.847 | | Etotal =49.027 grad(E)=0.359 E(BOND)=40.813 E(ANGL)=40.319 | | E(DIHE)=12.099 E(IMPR)=5.484 E(VDW )=41.720 E(ELEC)=61.227 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=3.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1202.198 E(kin)=7278.035 temperature=500.851 | | Etotal =-8480.234 grad(E)=35.974 E(BOND)=2347.638 E(ANGL)=2055.797 | | E(DIHE)=1596.222 E(IMPR)=219.253 E(VDW )=474.563 E(ELEC)=-15220.613 | | E(HARM)=0.000 E(CDIH)=15.661 E(NCS )=0.000 E(NOE )=31.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=518.616 E(kin)=61.699 temperature=4.246 | | Etotal =516.746 grad(E)=0.748 E(BOND)=84.878 E(ANGL)=57.864 | | E(DIHE)=79.876 E(IMPR)=14.845 E(VDW )=85.778 E(ELEC)=386.517 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=6.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1829.227 E(kin)=7287.392 temperature=501.495 | | Etotal =-9116.619 grad(E)=34.948 E(BOND)=2242.728 E(ANGL)=1988.869 | | E(DIHE)=1523.613 E(IMPR)=209.513 E(VDW )=314.027 E(ELEC)=-15450.106 | | E(HARM)=0.000 E(CDIH)=16.770 E(NCS )=0.000 E(NOE )=37.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1814.370 E(kin)=7273.315 temperature=500.526 | | Etotal =-9087.685 grad(E)=35.179 E(BOND)=2258.278 E(ANGL)=2001.384 | | E(DIHE)=1510.879 E(IMPR)=202.905 E(VDW )=388.008 E(ELEC)=-15496.431 | | E(HARM)=0.000 E(CDIH)=17.801 E(NCS )=0.000 E(NOE )=29.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.913 E(kin)=44.606 temperature=3.070 | | Etotal =46.694 grad(E)=0.383 E(BOND)=38.872 E(ANGL)=27.115 | | E(DIHE)=10.976 E(IMPR)=4.014 E(VDW )=21.404 E(ELEC)=30.046 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=6.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1238.208 E(kin)=7277.758 temperature=500.832 | | Etotal =-8515.966 grad(E)=35.927 E(BOND)=2342.381 E(ANGL)=2052.597 | | E(DIHE)=1591.202 E(IMPR)=218.291 E(VDW )=469.471 E(ELEC)=-15236.837 | | E(HARM)=0.000 E(CDIH)=15.787 E(NCS )=0.000 E(NOE )=31.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=523.364 E(kin)=60.837 temperature=4.187 | | Etotal =521.417 grad(E)=0.755 E(BOND)=85.507 E(ANGL)=57.952 | | E(DIHE)=80.095 E(IMPR)=14.938 E(VDW )=85.830 E(ELEC)=380.621 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=7.003 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1828.354 E(kin)=7259.903 temperature=499.603 | | Etotal =-9088.257 grad(E)=35.521 E(BOND)=2255.827 E(ANGL)=2035.502 | | E(DIHE)=1496.139 E(IMPR)=191.605 E(VDW )=385.652 E(ELEC)=-15513.144 | | E(HARM)=0.000 E(CDIH)=28.180 E(NCS )=0.000 E(NOE )=31.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1811.703 E(kin)=7266.383 temperature=500.049 | | Etotal =-9078.086 grad(E)=35.206 E(BOND)=2259.244 E(ANGL)=2025.866 | | E(DIHE)=1501.257 E(IMPR)=204.661 E(VDW )=338.705 E(ELEC)=-15458.769 | | E(HARM)=0.000 E(CDIH)=17.929 E(NCS )=0.000 E(NOE )=33.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.823 E(kin)=34.892 temperature=2.401 | | Etotal =36.694 grad(E)=0.192 E(BOND)=37.113 E(ANGL)=19.194 | | E(DIHE)=12.132 E(IMPR)=8.953 E(VDW )=61.496 E(ELEC)=51.147 | | E(HARM)=0.000 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=3.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1270.069 E(kin)=7277.126 temperature=500.789 | | Etotal =-8547.195 grad(E)=35.887 E(BOND)=2337.763 E(ANGL)=2051.112 | | E(DIHE)=1586.205 E(IMPR)=217.534 E(VDW )=462.207 E(ELEC)=-15249.167 | | E(HARM)=0.000 E(CDIH)=15.906 E(NCS )=0.000 E(NOE )=31.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=525.324 E(kin)=59.749 temperature=4.112 | | Etotal =522.901 grad(E)=0.754 E(BOND)=85.700 E(ANGL)=56.831 | | E(DIHE)=80.570 E(IMPR)=14.999 E(VDW )=89.805 E(ELEC)=373.568 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=6.864 | | 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 565842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1866.328 E(kin)=7152.006 temperature=492.178 | | Etotal =-9018.334 grad(E)=35.537 E(BOND)=2194.056 E(ANGL)=2108.287 | | E(DIHE)=1465.519 E(IMPR)=214.847 E(VDW )=346.234 E(ELEC)=-15401.146 | | E(HARM)=0.000 E(CDIH)=25.718 E(NCS )=0.000 E(NOE )=28.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1882.565 E(kin)=7267.372 temperature=500.117 | | Etotal =-9149.937 grad(E)=35.099 E(BOND)=2252.375 E(ANGL)=2015.285 | | E(DIHE)=1477.511 E(IMPR)=204.231 E(VDW )=385.288 E(ELEC)=-15532.464 | | E(HARM)=0.000 E(CDIH)=14.867 E(NCS )=0.000 E(NOE )=32.970 | | 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)=35.871 E(kin)=45.500 temperature=3.131 | | Etotal =53.221 grad(E)=0.199 E(BOND)=35.480 E(ANGL)=33.097 | | E(DIHE)=8.438 E(IMPR)=4.869 E(VDW )=15.772 E(ELEC)=48.395 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=7.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1302.306 E(kin)=7276.612 temperature=500.753 | | Etotal =-8578.918 grad(E)=35.845 E(BOND)=2333.269 E(ANGL)=2049.226 | | E(DIHE)=1580.484 E(IMPR)=216.834 E(VDW )=458.158 E(ELEC)=-15264.077 | | E(HARM)=0.000 E(CDIH)=15.851 E(NCS )=0.000 E(NOE )=31.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=529.353 E(kin)=59.125 temperature=4.069 | | Etotal =526.591 grad(E)=0.756 E(BOND)=85.952 E(ANGL)=56.405 | | E(DIHE)=82.114 E(IMPR)=14.940 E(VDW )=89.154 E(ELEC)=369.233 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=6.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1816.308 E(kin)=7347.623 temperature=505.640 | | Etotal =-9163.931 grad(E)=35.050 E(BOND)=2186.331 E(ANGL)=1961.730 | | E(DIHE)=1504.696 E(IMPR)=213.449 E(VDW )=286.590 E(ELEC)=-15355.124 | | E(HARM)=0.000 E(CDIH)=10.033 E(NCS )=0.000 E(NOE )=28.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1805.586 E(kin)=7264.194 temperature=499.899 | | Etotal =-9069.780 grad(E)=35.171 E(BOND)=2250.768 E(ANGL)=2046.497 | | E(DIHE)=1478.361 E(IMPR)=213.604 E(VDW )=296.839 E(ELEC)=-15400.551 | | E(HARM)=0.000 E(CDIH)=16.681 E(NCS )=0.000 E(NOE )=28.021 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.289 E(kin)=48.813 temperature=3.359 | | Etotal =50.547 grad(E)=0.388 E(BOND)=35.573 E(ANGL)=45.534 | | E(DIHE)=16.792 E(IMPR)=3.542 E(VDW )=13.478 E(ELEC)=24.295 | | E(HARM)=0.000 E(CDIH)=6.054 E(NCS )=0.000 E(NOE )=5.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1327.470 E(kin)=7275.991 temperature=500.710 | | Etotal =-8603.461 grad(E)=35.812 E(BOND)=2329.143 E(ANGL)=2049.089 | | E(DIHE)=1575.378 E(IMPR)=216.673 E(VDW )=450.092 E(ELEC)=-15270.901 | | E(HARM)=0.000 E(CDIH)=15.893 E(NCS )=0.000 E(NOE )=31.171 | | 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 1000 steps ----------------------- | E(kin)+E(total)=527.497 E(kin)=58.715 temperature=4.041 | | Etotal =524.410 grad(E)=0.756 E(BOND)=86.052 E(ANGL)=55.914 | | E(DIHE)=83.157 E(IMPR)=14.600 E(VDW )=93.788 E(ELEC)=361.152 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=6.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1750.096 E(kin)=7324.069 temperature=504.019 | | Etotal =-9074.165 grad(E)=35.165 E(BOND)=2244.950 E(ANGL)=1981.018 | | E(DIHE)=1520.520 E(IMPR)=218.886 E(VDW )=284.351 E(ELEC)=-15364.323 | | E(HARM)=0.000 E(CDIH)=8.816 E(NCS )=0.000 E(NOE )=31.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1814.180 E(kin)=7256.587 temperature=499.375 | | Etotal =-9070.767 grad(E)=35.229 E(BOND)=2249.837 E(ANGL)=2020.245 | | E(DIHE)=1499.316 E(IMPR)=219.987 E(VDW )=249.920 E(ELEC)=-15354.370 | | E(HARM)=0.000 E(CDIH)=14.001 E(NCS )=0.000 E(NOE )=30.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.456 E(kin)=60.797 temperature=4.184 | | Etotal =80.042 grad(E)=0.375 E(BOND)=33.955 E(ANGL)=55.949 | | E(DIHE)=7.899 E(IMPR)=5.209 E(VDW )=57.518 E(ELEC)=45.019 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=6.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1350.647 E(kin)=7275.067 temperature=500.647 | | Etotal =-8625.714 grad(E)=35.784 E(BOND)=2325.367 E(ANGL)=2047.716 | | E(DIHE)=1571.756 E(IMPR)=216.830 E(VDW )=440.560 E(ELEC)=-15274.876 | | E(HARM)=0.000 E(CDIH)=15.803 E(NCS )=0.000 E(NOE )=31.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=525.250 E(kin)=58.961 temperature=4.057 | | Etotal =521.651 grad(E)=0.753 E(BOND)=85.979 E(ANGL)=56.252 | | E(DIHE)=82.771 E(IMPR)=14.311 E(VDW )=101.745 E(ELEC)=353.033 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=6.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1867.838 E(kin)=7326.189 temperature=504.165 | | Etotal =-9194.027 grad(E)=34.921 E(BOND)=2277.880 E(ANGL)=1948.869 | | E(DIHE)=1492.514 E(IMPR)=227.253 E(VDW )=212.545 E(ELEC)=-15397.247 | | E(HARM)=0.000 E(CDIH)=16.186 E(NCS )=0.000 E(NOE )=27.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1788.257 E(kin)=7280.283 temperature=501.006 | | Etotal =-9068.541 grad(E)=35.284 E(BOND)=2259.756 E(ANGL)=2004.159 | | E(DIHE)=1504.300 E(IMPR)=222.990 E(VDW )=198.822 E(ELEC)=-15300.254 | | E(HARM)=0.000 E(CDIH)=15.139 E(NCS )=0.000 E(NOE )=26.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.949 E(kin)=46.455 temperature=3.197 | | Etotal =61.048 grad(E)=0.300 E(BOND)=47.876 E(ANGL)=44.664 | | E(DIHE)=9.952 E(IMPR)=3.999 E(VDW )=41.219 E(ELEC)=71.248 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=2.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1370.538 E(kin)=7275.304 temperature=500.663 | | Etotal =-8645.842 grad(E)=35.761 E(BOND)=2322.385 E(ANGL)=2045.736 | | E(DIHE)=1568.690 E(IMPR)=217.110 E(VDW )=429.572 E(ELEC)=-15276.029 | | E(HARM)=0.000 E(CDIH)=15.773 E(NCS )=0.000 E(NOE )=30.921 | | 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 1100 steps ----------------------- | E(kin)+E(total)=521.248 E(kin)=58.460 temperature=4.023 | | Etotal =518.100 grad(E)=0.746 E(BOND)=85.717 E(ANGL)=56.511 | | E(DIHE)=82.107 E(IMPR)=14.066 E(VDW )=111.778 E(ELEC)=345.291 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=6.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1829.395 E(kin)=7174.439 temperature=493.722 | | Etotal =-9003.834 grad(E)=35.514 E(BOND)=2281.677 E(ANGL)=2111.677 | | E(DIHE)=1491.265 E(IMPR)=228.339 E(VDW )=338.167 E(ELEC)=-15500.826 | | E(HARM)=0.000 E(CDIH)=15.876 E(NCS )=0.000 E(NOE )=29.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1893.279 E(kin)=7258.157 temperature=499.483 | | Etotal =-9151.436 grad(E)=35.059 E(BOND)=2244.798 E(ANGL)=2040.302 | | E(DIHE)=1494.299 E(IMPR)=231.169 E(VDW )=270.007 E(ELEC)=-15475.288 | | E(HARM)=0.000 E(CDIH)=14.412 E(NCS )=0.000 E(NOE )=28.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.873 E(kin)=47.547 temperature=3.272 | | Etotal =59.943 grad(E)=0.330 E(BOND)=38.162 E(ANGL)=39.453 | | E(DIHE)=8.698 E(IMPR)=4.776 E(VDW )=35.366 E(ELEC)=37.283 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=8.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1393.266 E(kin)=7274.559 temperature=500.612 | | Etotal =-8667.825 grad(E)=35.731 E(BOND)=2319.011 E(ANGL)=2045.500 | | E(DIHE)=1565.455 E(IMPR)=217.722 E(VDW )=422.635 E(ELEC)=-15284.693 | | E(HARM)=0.000 E(CDIH)=15.713 E(NCS )=0.000 E(NOE )=30.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=520.850 E(kin)=58.134 temperature=4.001 | | Etotal =517.247 grad(E)=0.746 E(BOND)=85.683 E(ANGL)=55.889 | | E(DIHE)=81.743 E(IMPR)=14.088 E(VDW )=114.299 E(ELEC)=340.226 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=6.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1784.850 E(kin)=7182.320 temperature=494.264 | | Etotal =-8967.170 grad(E)=35.311 E(BOND)=2252.639 E(ANGL)=2063.926 | | E(DIHE)=1480.403 E(IMPR)=225.325 E(VDW )=251.794 E(ELEC)=-15285.733 | | E(HARM)=0.000 E(CDIH)=11.428 E(NCS )=0.000 E(NOE )=33.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1775.620 E(kin)=7260.740 temperature=499.661 | | Etotal =-9036.361 grad(E)=35.208 E(BOND)=2261.208 E(ANGL)=2037.056 | | E(DIHE)=1486.477 E(IMPR)=234.105 E(VDW )=331.078 E(ELEC)=-15430.355 | | E(HARM)=0.000 E(CDIH)=14.929 E(NCS )=0.000 E(NOE )=29.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.211 E(kin)=51.392 temperature=3.537 | | Etotal =51.801 grad(E)=0.304 E(BOND)=46.145 E(ANGL)=27.240 | | E(DIHE)=9.486 E(IMPR)=5.291 E(VDW )=65.430 E(ELEC)=71.137 | | E(HARM)=0.000 E(CDIH)=4.978 E(NCS )=0.000 E(NOE )=6.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1409.197 E(kin)=7273.983 temperature=500.572 | | Etotal =-8683.180 grad(E)=35.709 E(BOND)=2316.603 E(ANGL)=2045.148 | | E(DIHE)=1562.165 E(IMPR)=218.404 E(VDW )=418.820 E(ELEC)=-15290.762 | | E(HARM)=0.000 E(CDIH)=15.681 E(NCS )=0.000 E(NOE )=30.761 | | 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 1200 steps ----------------------- | E(kin)+E(total)=515.598 E(kin)=57.935 temperature=3.987 | | Etotal =511.793 grad(E)=0.741 E(BOND)=85.193 E(ANGL)=55.020 | | E(DIHE)=81.586 E(IMPR)=14.216 E(VDW )=114.163 E(ELEC)=334.647 | | E(HARM)=0.000 E(CDIH)=4.723 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 573766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1739.435 E(kin)=7237.026 temperature=498.029 | | Etotal =-8976.462 grad(E)=35.342 E(BOND)=2297.626 E(ANGL)=1985.045 | | E(DIHE)=1489.803 E(IMPR)=206.091 E(VDW )=272.107 E(ELEC)=-15281.746 | | E(HARM)=0.000 E(CDIH)=25.778 E(NCS )=0.000 E(NOE )=28.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1765.695 E(kin)=7261.065 temperature=499.683 | | Etotal =-9026.760 grad(E)=35.203 E(BOND)=2260.625 E(ANGL)=2019.289 | | E(DIHE)=1496.771 E(IMPR)=218.406 E(VDW )=248.201 E(ELEC)=-15313.256 | | E(HARM)=0.000 E(CDIH)=15.406 E(NCS )=0.000 E(NOE )=27.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.564 E(kin)=51.934 temperature=3.574 | | Etotal =53.353 grad(E)=0.213 E(BOND)=40.144 E(ANGL)=30.453 | | E(DIHE)=13.612 E(IMPR)=9.335 E(VDW )=33.743 E(ELEC)=36.281 | | E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=5.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1423.457 E(kin)=7273.466 temperature=500.537 | | Etotal =-8696.924 grad(E)=35.689 E(BOND)=2314.364 E(ANGL)=2044.114 | | E(DIHE)=1559.549 E(IMPR)=218.404 E(VDW )=411.995 E(ELEC)=-15291.662 | | E(HARM)=0.000 E(CDIH)=15.670 E(NCS )=0.000 E(NOE )=30.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=510.012 E(kin)=57.762 temperature=3.975 | | Etotal =506.065 grad(E)=0.734 E(BOND)=84.571 E(ANGL)=54.487 | | E(DIHE)=81.004 E(IMPR)=14.053 E(VDW )=116.941 E(ELEC)=327.996 | | E(HARM)=0.000 E(CDIH)=4.746 E(NCS )=0.000 E(NOE )=6.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1823.867 E(kin)=7276.169 temperature=500.723 | | Etotal =-9100.036 grad(E)=35.128 E(BOND)=2235.822 E(ANGL)=2004.198 | | E(DIHE)=1477.191 E(IMPR)=225.091 E(VDW )=212.846 E(ELEC)=-15282.149 | | E(HARM)=0.000 E(CDIH)=10.888 E(NCS )=0.000 E(NOE )=16.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1776.594 E(kin)=7276.844 temperature=500.769 | | Etotal =-9053.438 grad(E)=35.161 E(BOND)=2254.685 E(ANGL)=2023.122 | | E(DIHE)=1482.544 E(IMPR)=214.700 E(VDW )=235.357 E(ELEC)=-15312.132 | | E(HARM)=0.000 E(CDIH)=17.614 E(NCS )=0.000 E(NOE )=30.672 | | 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)=28.426 E(kin)=34.523 temperature=2.376 | | Etotal =44.516 grad(E)=0.270 E(BOND)=30.269 E(ANGL)=34.660 | | E(DIHE)=6.636 E(IMPR)=7.409 E(VDW )=47.220 E(ELEC)=32.058 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=6.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1437.039 E(kin)=7273.596 temperature=500.546 | | Etotal =-8710.636 grad(E)=35.668 E(BOND)=2312.068 E(ANGL)=2043.306 | | E(DIHE)=1556.587 E(IMPR)=218.262 E(VDW )=405.201 E(ELEC)=-15292.449 | | E(HARM)=0.000 E(CDIH)=15.745 E(NCS )=0.000 E(NOE )=30.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=504.728 E(kin)=57.047 temperature=3.926 | | Etotal =501.027 grad(E)=0.729 E(BOND)=83.929 E(ANGL)=54.011 | | E(DIHE)=80.810 E(IMPR)=13.875 E(VDW )=119.953 E(ELEC)=321.712 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=6.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1815.957 E(kin)=7212.065 temperature=496.311 | | Etotal =-9028.022 grad(E)=35.513 E(BOND)=2268.995 E(ANGL)=2060.833 | | E(DIHE)=1482.706 E(IMPR)=204.134 E(VDW )=270.156 E(ELEC)=-15357.217 | | E(HARM)=0.000 E(CDIH)=11.151 E(NCS )=0.000 E(NOE )=31.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1824.574 E(kin)=7264.545 temperature=499.923 | | Etotal =-9089.119 grad(E)=35.108 E(BOND)=2258.045 E(ANGL)=2029.548 | | E(DIHE)=1481.948 E(IMPR)=217.433 E(VDW )=225.228 E(ELEC)=-15347.174 | | E(HARM)=0.000 E(CDIH)=14.570 E(NCS )=0.000 E(NOE )=31.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.744 E(kin)=46.022 temperature=3.167 | | Etotal =50.270 grad(E)=0.417 E(BOND)=38.684 E(ANGL)=27.584 | | E(DIHE)=5.126 E(IMPR)=6.070 E(VDW )=27.249 E(ELEC)=36.941 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=7.377 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1451.392 E(kin)=7273.261 temperature=500.523 | | Etotal =-8724.654 grad(E)=35.648 E(BOND)=2310.068 E(ANGL)=2042.797 | | E(DIHE)=1553.823 E(IMPR)=218.231 E(VDW )=398.535 E(ELEC)=-15294.476 | | E(HARM)=0.000 E(CDIH)=15.701 E(NCS )=0.000 E(NOE )=30.667 | | 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 1350 steps ----------------------- | E(kin)+E(total)=500.681 E(kin)=56.703 temperature=3.902 | | Etotal =496.924 grad(E)=0.727 E(BOND)=83.323 E(ANGL)=53.330 | | E(DIHE)=80.549 E(IMPR)=13.666 E(VDW )=122.632 E(ELEC)=315.947 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=6.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1813.980 E(kin)=7199.648 temperature=495.457 | | Etotal =-9013.628 grad(E)=35.548 E(BOND)=2297.156 E(ANGL)=2039.245 | | E(DIHE)=1471.234 E(IMPR)=222.561 E(VDW )=333.531 E(ELEC)=-15425.560 | | E(HARM)=0.000 E(CDIH)=16.800 E(NCS )=0.000 E(NOE )=31.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1793.609 E(kin)=7264.543 temperature=499.923 | | Etotal =-9058.152 grad(E)=35.213 E(BOND)=2262.227 E(ANGL)=2022.721 | | E(DIHE)=1474.436 E(IMPR)=217.963 E(VDW )=308.124 E(ELEC)=-15388.029 | | E(HARM)=0.000 E(CDIH)=15.284 E(NCS )=0.000 E(NOE )=29.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.221 E(kin)=39.667 temperature=2.730 | | Etotal =42.336 grad(E)=0.257 E(BOND)=32.035 E(ANGL)=26.087 | | E(DIHE)=5.416 E(IMPR)=9.754 E(VDW )=22.089 E(ELEC)=29.477 | | E(HARM)=0.000 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=5.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1463.614 E(kin)=7272.950 temperature=500.501 | | Etotal =-8736.564 grad(E)=35.632 E(BOND)=2308.359 E(ANGL)=2042.080 | | E(DIHE)=1550.987 E(IMPR)=218.222 E(VDW )=395.306 E(ELEC)=-15297.817 | | E(HARM)=0.000 E(CDIH)=15.686 E(NCS )=0.000 E(NOE )=30.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=495.759 E(kin)=56.207 temperature=3.868 | | Etotal =491.944 grad(E)=0.720 E(BOND)=82.524 E(ANGL)=52.732 | | E(DIHE)=80.464 E(IMPR)=13.546 E(VDW )=121.657 E(ELEC)=310.789 | | E(HARM)=0.000 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=6.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1761.135 E(kin)=7270.583 temperature=500.338 | | Etotal =-9031.717 grad(E)=35.223 E(BOND)=2266.675 E(ANGL)=2011.288 | | E(DIHE)=1473.506 E(IMPR)=221.072 E(VDW )=283.451 E(ELEC)=-15338.186 | | E(HARM)=0.000 E(CDIH)=15.435 E(NCS )=0.000 E(NOE )=35.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1780.774 E(kin)=7260.757 temperature=499.662 | | Etotal =-9041.531 grad(E)=35.268 E(BOND)=2264.505 E(ANGL)=2022.248 | | E(DIHE)=1475.023 E(IMPR)=219.559 E(VDW )=342.622 E(ELEC)=-15408.360 | | E(HARM)=0.000 E(CDIH)=16.278 E(NCS )=0.000 E(NOE )=26.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.851 E(kin)=28.876 temperature=1.987 | | Etotal =33.014 grad(E)=0.210 E(BOND)=31.241 E(ANGL)=20.176 | | E(DIHE)=6.981 E(IMPR)=4.037 E(VDW )=32.965 E(ELEC)=39.527 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=5.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1474.551 E(kin)=7272.529 temperature=500.472 | | Etotal =-8747.080 grad(E)=35.619 E(BOND)=2306.847 E(ANGL)=2041.396 | | E(DIHE)=1548.368 E(IMPR)=218.268 E(VDW )=393.490 E(ELEC)=-15301.629 | | E(HARM)=0.000 E(CDIH)=15.707 E(NCS )=0.000 E(NOE )=30.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=490.572 E(kin)=55.533 temperature=3.822 | | Etotal =486.619 grad(E)=0.712 E(BOND)=81.689 E(ANGL)=52.076 | | E(DIHE)=80.281 E(IMPR)=13.334 E(VDW )=120.083 E(ELEC)=306.137 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=6.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1807.118 E(kin)=7251.441 temperature=499.021 | | Etotal =-9058.559 grad(E)=34.929 E(BOND)=2244.792 E(ANGL)=2020.100 | | E(DIHE)=1463.974 E(IMPR)=233.202 E(VDW )=195.765 E(ELEC)=-15251.926 | | E(HARM)=0.000 E(CDIH)=15.709 E(NCS )=0.000 E(NOE )=19.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1792.725 E(kin)=7269.660 temperature=500.275 | | Etotal =-9062.384 grad(E)=35.327 E(BOND)=2263.738 E(ANGL)=2008.144 | | E(DIHE)=1463.315 E(IMPR)=227.374 E(VDW )=164.908 E(ELEC)=-15230.184 | | E(HARM)=0.000 E(CDIH)=16.054 E(NCS )=0.000 E(NOE )=24.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.043 E(kin)=44.678 temperature=3.075 | | Etotal =48.652 grad(E)=0.229 E(BOND)=39.580 E(ANGL)=35.265 | | E(DIHE)=6.430 E(IMPR)=4.760 E(VDW )=49.988 E(ELEC)=42.301 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=4.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1485.157 E(kin)=7272.434 temperature=500.466 | | Etotal =-8757.590 grad(E)=35.610 E(BOND)=2305.410 E(ANGL)=2040.287 | | E(DIHE)=1545.533 E(IMPR)=218.571 E(VDW )=385.870 E(ELEC)=-15299.247 | | E(HARM)=0.000 E(CDIH)=15.718 E(NCS )=0.000 E(NOE )=30.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=485.725 E(kin)=55.208 temperature=3.799 | | Etotal =481.858 grad(E)=0.703 E(BOND)=81.011 E(ANGL)=51.948 | | E(DIHE)=80.403 E(IMPR)=13.240 E(VDW )=125.324 E(ELEC)=301.364 | | E(HARM)=0.000 E(CDIH)=4.729 E(NCS )=0.000 E(NOE )=6.829 | | 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 574037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1768.184 E(kin)=7260.917 temperature=499.673 | | Etotal =-9029.100 grad(E)=35.158 E(BOND)=2232.093 E(ANGL)=2078.001 | | E(DIHE)=1486.760 E(IMPR)=217.746 E(VDW )=277.301 E(ELEC)=-15349.216 | | E(HARM)=0.000 E(CDIH)=6.819 E(NCS )=0.000 E(NOE )=21.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1795.685 E(kin)=7261.743 temperature=499.730 | | Etotal =-9057.428 grad(E)=35.363 E(BOND)=2261.381 E(ANGL)=2035.379 | | E(DIHE)=1484.635 E(IMPR)=227.337 E(VDW )=168.464 E(ELEC)=-15276.388 | | E(HARM)=0.000 E(CDIH)=14.964 E(NCS )=0.000 E(NOE )=26.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.121 E(kin)=51.593 temperature=3.550 | | Etotal =55.572 grad(E)=0.348 E(BOND)=47.127 E(ANGL)=35.090 | | E(DIHE)=6.053 E(IMPR)=8.041 E(VDW )=60.860 E(ELEC)=59.046 | | E(HARM)=0.000 E(CDIH)=6.058 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1495.174 E(kin)=7272.089 temperature=500.442 | | Etotal =-8767.263 grad(E)=35.602 E(BOND)=2303.989 E(ANGL)=2040.129 | | E(DIHE)=1543.568 E(IMPR)=218.854 E(VDW )=378.857 E(ELEC)=-15298.510 | | E(HARM)=0.000 E(CDIH)=15.694 E(NCS )=0.000 E(NOE )=30.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=480.986 E(kin)=55.128 temperature=3.794 | | Etotal =477.077 grad(E)=0.696 E(BOND)=80.519 E(ANGL)=51.498 | | E(DIHE)=79.832 E(IMPR)=13.195 E(VDW )=129.594 E(ELEC)=296.680 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=6.781 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1826.465 E(kin)=7252.494 temperature=499.093 | | Etotal =-9078.959 grad(E)=35.118 E(BOND)=2246.685 E(ANGL)=1985.357 | | E(DIHE)=1499.122 E(IMPR)=217.983 E(VDW )=252.156 E(ELEC)=-15317.367 | | E(HARM)=0.000 E(CDIH)=7.068 E(NCS )=0.000 E(NOE )=30.037 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1811.177 E(kin)=7272.757 temperature=500.488 | | Etotal =-9083.935 grad(E)=35.323 E(BOND)=2260.336 E(ANGL)=2008.713 | | E(DIHE)=1490.721 E(IMPR)=219.272 E(VDW )=218.564 E(ELEC)=-15320.555 | | E(HARM)=0.000 E(CDIH)=12.703 E(NCS )=0.000 E(NOE )=26.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.731 E(kin)=38.357 temperature=2.640 | | Etotal =54.556 grad(E)=0.218 E(BOND)=42.321 E(ANGL)=53.330 | | E(DIHE)=9.772 E(IMPR)=4.304 E(VDW )=24.837 E(ELEC)=26.875 | | E(HARM)=0.000 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=4.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1505.049 E(kin)=7272.110 temperature=500.443 | | Etotal =-8777.159 grad(E)=35.593 E(BOND)=2302.625 E(ANGL)=2039.147 | | E(DIHE)=1541.917 E(IMPR)=218.867 E(VDW )=373.848 E(ELEC)=-15299.199 | | E(HARM)=0.000 E(CDIH)=15.600 E(NCS )=0.000 E(NOE )=30.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=476.662 E(kin)=54.682 temperature=3.763 | | Etotal =472.884 grad(E)=0.688 E(BOND)=79.964 E(ANGL)=51.845 | | E(DIHE)=79.129 E(IMPR)=13.010 E(VDW )=130.640 E(ELEC)=292.072 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=6.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1812.770 E(kin)=7264.373 temperature=499.911 | | Etotal =-9077.143 grad(E)=35.377 E(BOND)=2268.834 E(ANGL)=2054.027 | | E(DIHE)=1459.049 E(IMPR)=214.970 E(VDW )=301.110 E(ELEC)=-15413.388 | | E(HARM)=0.000 E(CDIH)=8.979 E(NCS )=0.000 E(NOE )=29.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1799.674 E(kin)=7265.788 temperature=500.008 | | Etotal =-9065.462 grad(E)=35.386 E(BOND)=2271.150 E(ANGL)=2014.928 | | E(DIHE)=1478.949 E(IMPR)=217.899 E(VDW )=260.269 E(ELEC)=-15357.412 | | E(HARM)=0.000 E(CDIH)=14.934 E(NCS )=0.000 E(NOE )=33.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.491 E(kin)=37.537 temperature=2.583 | | Etotal =38.581 grad(E)=0.146 E(BOND)=35.654 E(ANGL)=39.779 | | E(DIHE)=16.589 E(IMPR)=9.381 E(VDW )=19.763 E(ELEC)=34.798 | | E(HARM)=0.000 E(CDIH)=6.572 E(NCS )=0.000 E(NOE )=3.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1513.977 E(kin)=7271.918 temperature=500.430 | | Etotal =-8785.895 grad(E)=35.587 E(BOND)=2301.671 E(ANGL)=2038.413 | | E(DIHE)=1540.009 E(IMPR)=218.838 E(VDW )=370.406 E(ELEC)=-15300.963 | | E(HARM)=0.000 E(CDIH)=15.580 E(NCS )=0.000 E(NOE )=30.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=472.105 E(kin)=54.253 temperature=3.734 | | Etotal =468.327 grad(E)=0.679 E(BOND)=79.172 E(ANGL)=51.688 | | E(DIHE)=78.718 E(IMPR)=12.916 E(VDW )=130.156 E(ELEC)=287.849 | | E(HARM)=0.000 E(CDIH)=4.839 E(NCS )=0.000 E(NOE )=6.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1897.849 E(kin)=7297.241 temperature=502.173 | | Etotal =-9195.090 grad(E)=35.285 E(BOND)=2226.156 E(ANGL)=2013.134 | | E(DIHE)=1461.094 E(IMPR)=223.568 E(VDW )=285.737 E(ELEC)=-15436.307 | | E(HARM)=0.000 E(CDIH)=7.070 E(NCS )=0.000 E(NOE )=24.459 | | 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)=-1835.155 E(kin)=7276.738 temperature=500.762 | | Etotal =-9111.893 grad(E)=35.340 E(BOND)=2261.709 E(ANGL)=2042.714 | | E(DIHE)=1448.493 E(IMPR)=219.593 E(VDW )=250.485 E(ELEC)=-15377.121 | | E(HARM)=0.000 E(CDIH)=14.080 E(NCS )=0.000 E(NOE )=28.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.804 E(kin)=40.184 temperature=2.765 | | Etotal =59.071 grad(E)=0.222 E(BOND)=32.249 E(ANGL)=29.749 | | E(DIHE)=8.270 E(IMPR)=7.096 E(VDW )=39.745 E(ELEC)=49.701 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=5.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1523.423 E(kin)=7272.060 temperature=500.440 | | Etotal =-8795.483 grad(E)=35.580 E(BOND)=2300.496 E(ANGL)=2038.540 | | E(DIHE)=1537.317 E(IMPR)=218.860 E(VDW )=366.879 E(ELEC)=-15303.203 | | E(HARM)=0.000 E(CDIH)=15.536 E(NCS )=0.000 E(NOE )=30.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=468.316 E(kin)=53.898 temperature=3.709 | | Etotal =464.775 grad(E)=0.671 E(BOND)=78.486 E(ANGL)=51.182 | | E(DIHE)=79.091 E(IMPR)=12.784 E(VDW )=129.997 E(ELEC)=284.004 | | E(HARM)=0.000 E(CDIH)=4.837 E(NCS )=0.000 E(NOE )=6.704 | | 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 570469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1780.200 E(kin)=7208.148 temperature=496.042 | | Etotal =-8988.348 grad(E)=35.614 E(BOND)=2314.582 E(ANGL)=1992.709 | | E(DIHE)=1470.274 E(IMPR)=209.999 E(VDW )=279.407 E(ELEC)=-15305.441 | | E(HARM)=0.000 E(CDIH)=25.624 E(NCS )=0.000 E(NOE )=24.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1846.484 E(kin)=7249.945 temperature=498.918 | | Etotal =-9096.428 grad(E)=35.243 E(BOND)=2258.474 E(ANGL)=2025.246 | | E(DIHE)=1461.911 E(IMPR)=211.092 E(VDW )=301.799 E(ELEC)=-15392.114 | | E(HARM)=0.000 E(CDIH)=15.912 E(NCS )=0.000 E(NOE )=21.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.762 E(kin)=36.759 temperature=2.530 | | Etotal =54.021 grad(E)=0.280 E(BOND)=39.380 E(ANGL)=31.129 | | E(DIHE)=6.426 E(IMPR)=4.373 E(VDW )=14.600 E(ELEC)=47.606 | | E(HARM)=0.000 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=3.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1532.654 E(kin)=7271.428 temperature=500.396 | | Etotal =-8804.082 grad(E)=35.570 E(BOND)=2299.296 E(ANGL)=2038.160 | | E(DIHE)=1535.163 E(IMPR)=218.638 E(VDW )=365.020 E(ELEC)=-15305.743 | | E(HARM)=0.000 E(CDIH)=15.547 E(NCS )=0.000 E(NOE )=29.838 | | 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 1750 steps ----------------------- | E(kin)+E(total)=464.750 E(kin)=53.611 temperature=3.689 | | Etotal =460.913 grad(E)=0.665 E(BOND)=77.957 E(ANGL)=50.768 | | E(DIHE)=78.966 E(IMPR)=12.687 E(VDW )=128.608 E(ELEC)=280.425 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=6.801 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1870.083 E(kin)=7215.957 temperature=496.579 | | Etotal =-9086.040 grad(E)=35.825 E(BOND)=2248.662 E(ANGL)=2091.733 | | E(DIHE)=1480.465 E(IMPR)=221.692 E(VDW )=178.994 E(ELEC)=-15344.154 | | E(HARM)=0.000 E(CDIH)=13.845 E(NCS )=0.000 E(NOE )=22.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1861.300 E(kin)=7277.814 temperature=500.836 | | Etotal =-9139.114 grad(E)=35.201 E(BOND)=2258.568 E(ANGL)=2014.870 | | E(DIHE)=1468.008 E(IMPR)=217.012 E(VDW )=236.413 E(ELEC)=-15372.022 | | E(HARM)=0.000 E(CDIH)=12.957 E(NCS )=0.000 E(NOE )=25.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.025 E(kin)=41.005 temperature=2.822 | | Etotal =50.124 grad(E)=0.293 E(BOND)=37.682 E(ANGL)=36.024 | | E(DIHE)=5.685 E(IMPR)=11.027 E(VDW )=29.428 E(ELEC)=32.603 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=3.596 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-1541.783 E(kin)=7271.605 temperature=500.409 | | Etotal =-8813.388 grad(E)=35.560 E(BOND)=2298.164 E(ANGL)=2037.513 | | E(DIHE)=1533.297 E(IMPR)=218.593 E(VDW )=361.447 E(ELEC)=-15307.584 | | E(HARM)=0.000 E(CDIH)=15.475 E(NCS )=0.000 E(NOE )=29.706 | | 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 1800 steps ----------------------- | E(kin)+E(total)=461.477 E(kin)=53.311 temperature=3.669 | | Etotal =457.866 grad(E)=0.661 E(BOND)=77.413 E(ANGL)=50.562 | | E(DIHE)=78.646 E(IMPR)=12.647 E(VDW )=128.652 E(ELEC)=276.770 | | E(HARM)=0.000 E(CDIH)=4.885 E(NCS )=0.000 E(NOE )=6.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1833.041 E(kin)=7146.764 temperature=491.818 | | Etotal =-8979.806 grad(E)=35.993 E(BOND)=2293.701 E(ANGL)=2113.635 | | E(DIHE)=1454.341 E(IMPR)=212.073 E(VDW )=311.319 E(ELEC)=-15400.905 | | E(HARM)=0.000 E(CDIH)=10.844 E(NCS )=0.000 E(NOE )=25.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1871.089 E(kin)=7259.668 temperature=499.587 | | Etotal =-9130.757 grad(E)=35.234 E(BOND)=2258.948 E(ANGL)=2037.151 | | E(DIHE)=1466.776 E(IMPR)=209.614 E(VDW )=257.008 E(ELEC)=-15394.953 | | E(HARM)=0.000 E(CDIH)=12.800 E(NCS )=0.000 E(NOE )=21.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.109 E(kin)=56.429 temperature=3.883 | | Etotal =62.083 grad(E)=0.476 E(BOND)=33.879 E(ANGL)=40.756 | | E(DIHE)=10.830 E(IMPR)=11.974 E(VDW )=45.243 E(ELEC)=25.605 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=3.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1550.683 E(kin)=7271.283 temperature=500.386 | | Etotal =-8821.966 grad(E)=35.551 E(BOND)=2297.104 E(ANGL)=2037.503 | | E(DIHE)=1531.499 E(IMPR)=218.350 E(VDW )=358.625 E(ELEC)=-15309.945 | | E(HARM)=0.000 E(CDIH)=15.403 E(NCS )=0.000 E(NOE )=29.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=458.330 E(kin)=53.433 temperature=3.677 | | Etotal =454.674 grad(E)=0.658 E(BOND)=76.826 E(ANGL)=50.322 | | E(DIHE)=78.342 E(IMPR)=12.713 E(VDW )=128.243 E(ELEC)=273.404 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=6.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1800.808 E(kin)=7333.322 temperature=504.656 | | Etotal =-9134.130 grad(E)=35.420 E(BOND)=2199.968 E(ANGL)=2034.706 | | E(DIHE)=1462.421 E(IMPR)=208.718 E(VDW )=323.578 E(ELEC)=-15412.338 | | E(HARM)=0.000 E(CDIH)=21.783 E(NCS )=0.000 E(NOE )=27.035 | | 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)=-1828.523 E(kin)=7265.153 temperature=499.965 | | Etotal =-9093.676 grad(E)=35.355 E(BOND)=2274.860 E(ANGL)=2006.226 | | E(DIHE)=1464.566 E(IMPR)=224.152 E(VDW )=299.479 E(ELEC)=-15410.548 | | E(HARM)=0.000 E(CDIH)=15.772 E(NCS )=0.000 E(NOE )=31.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.265 E(kin)=62.344 temperature=4.290 | | Etotal =66.648 grad(E)=0.537 E(BOND)=40.951 E(ANGL)=43.174 | | E(DIHE)=9.929 E(IMPR)=9.036 E(VDW )=17.540 E(ELEC)=31.441 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=8.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1557.995 E(kin)=7271.121 temperature=500.375 | | Etotal =-8829.116 grad(E)=35.546 E(BOND)=2296.519 E(ANGL)=2036.680 | | E(DIHE)=1529.738 E(IMPR)=218.503 E(VDW )=357.068 E(ELEC)=-15312.593 | | E(HARM)=0.000 E(CDIH)=15.412 E(NCS )=0.000 E(NOE )=29.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=454.451 E(kin)=53.696 temperature=3.695 | | Etotal =450.884 grad(E)=0.656 E(BOND)=76.182 E(ANGL)=50.396 | | E(DIHE)=78.060 E(IMPR)=12.664 E(VDW )=126.930 E(ELEC)=270.311 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=6.880 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1885.290 E(kin)=7196.786 temperature=495.260 | | Etotal =-9082.076 grad(E)=35.353 E(BOND)=2291.567 E(ANGL)=1988.593 | | E(DIHE)=1432.780 E(IMPR)=234.203 E(VDW )=224.429 E(ELEC)=-15293.534 | | E(HARM)=0.000 E(CDIH)=22.265 E(NCS )=0.000 E(NOE )=17.622 | | 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)=-1897.745 E(kin)=7272.676 temperature=500.482 | | Etotal =-9170.421 grad(E)=35.315 E(BOND)=2266.380 E(ANGL)=1991.037 | | E(DIHE)=1444.263 E(IMPR)=231.065 E(VDW )=264.402 E(ELEC)=-15410.395 | | E(HARM)=0.000 E(CDIH)=15.461 E(NCS )=0.000 E(NOE )=27.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.375 E(kin)=51.596 temperature=3.551 | | Etotal =52.979 grad(E)=0.348 E(BOND)=49.712 E(ANGL)=30.669 | | E(DIHE)=9.387 E(IMPR)=6.399 E(VDW )=34.798 E(ELEC)=46.630 | | E(HARM)=0.000 E(CDIH)=4.991 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 1950 steps ----------------------------- | E(kin)+E(total)=-1566.706 E(kin)=7271.161 temperature=500.378 | | Etotal =-8837.867 grad(E)=35.540 E(BOND)=2295.746 E(ANGL)=2035.510 | | E(DIHE)=1527.546 E(IMPR)=218.825 E(VDW )=354.692 E(ELEC)=-15315.101 | | E(HARM)=0.000 E(CDIH)=15.413 E(NCS )=0.000 E(NOE )=29.500 | | 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 1950 steps ----------------------- | E(kin)+E(total)=451.822 E(kin)=53.643 temperature=3.692 | | Etotal =448.404 grad(E)=0.651 E(BOND)=75.769 E(ANGL)=50.505 | | E(DIHE)=78.243 E(IMPR)=12.699 E(VDW )=126.268 E(ELEC)=267.375 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=6.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1770.478 E(kin)=7294.886 temperature=502.011 | | Etotal =-9065.364 grad(E)=35.206 E(BOND)=2285.151 E(ANGL)=1985.882 | | E(DIHE)=1487.047 E(IMPR)=236.459 E(VDW )=244.165 E(ELEC)=-15349.767 | | E(HARM)=0.000 E(CDIH)=14.590 E(NCS )=0.000 E(NOE )=31.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1771.399 E(kin)=7254.109 temperature=499.205 | | Etotal =-9025.508 grad(E)=35.438 E(BOND)=2283.368 E(ANGL)=2028.802 | | E(DIHE)=1459.811 E(IMPR)=226.745 E(VDW )=236.671 E(ELEC)=-15302.760 | | E(HARM)=0.000 E(CDIH)=15.582 E(NCS )=0.000 E(NOE )=26.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.576 E(kin)=52.625 temperature=3.621 | | Etotal =58.335 grad(E)=0.337 E(BOND)=43.830 E(ANGL)=36.794 | | E(DIHE)=17.661 E(IMPR)=8.588 E(VDW )=40.381 E(ELEC)=46.835 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=2.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1571.823 E(kin)=7270.735 temperature=500.349 | | Etotal =-8842.558 grad(E)=35.537 E(BOND)=2295.437 E(ANGL)=2035.342 | | E(DIHE)=1525.853 E(IMPR)=219.023 E(VDW )=351.742 E(ELEC)=-15314.792 | | E(HARM)=0.000 E(CDIH)=15.418 E(NCS )=0.000 E(NOE )=29.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=447.342 E(kin)=53.684 temperature=3.694 | | Etotal =443.827 grad(E)=0.645 E(BOND)=75.161 E(ANGL)=50.219 | | E(DIHE)=78.029 E(IMPR)=12.673 E(VDW )=126.196 E(ELEC)=264.123 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=6.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4875 SELRPN: 0 atoms have been selected out of 4875 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.01485 -0.00771 0.01150 ang. mom. [amu A/ps] :-128885.14717 16261.42135 98623.47265 kin. ener. [Kcal/mol] : 0.12009 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12595 exclusions, 4287 interactions(1-4) and 8308 GB exclusions NBONDS: found 564947 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)=-599.867 E(kin)=7370.704 temperature=507.228 | | Etotal =-7970.571 grad(E)=34.724 E(BOND)=2240.597 E(ANGL)=2039.280 | | E(DIHE)=2478.412 E(IMPR)=331.043 E(VDW )=244.165 E(ELEC)=-15349.767 | | E(HARM)=0.000 E(CDIH)=14.590 E(NCS )=0.000 E(NOE )=31.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-886.184 E(kin)=7295.424 temperature=502.048 | | Etotal =-8181.608 grad(E)=35.273 E(BOND)=2328.212 E(ANGL)=1987.956 | | E(DIHE)=2304.910 E(IMPR)=288.307 E(VDW )=314.997 E(ELEC)=-15442.911 | | E(HARM)=0.000 E(CDIH)=12.750 E(NCS )=0.000 E(NOE )=24.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-772.466 E(kin)=7301.676 temperature=502.478 | | Etotal =-8074.143 grad(E)=35.618 E(BOND)=2294.542 E(ANGL)=2071.907 | | E(DIHE)=2346.696 E(IMPR)=288.219 E(VDW )=272.031 E(ELEC)=-15389.320 | | E(HARM)=0.000 E(CDIH)=14.786 E(NCS )=0.000 E(NOE )=26.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.293 E(kin)=50.171 temperature=3.453 | | Etotal =100.257 grad(E)=0.415 E(BOND)=50.630 E(ANGL)=52.064 | | E(DIHE)=39.460 E(IMPR)=14.471 E(VDW )=34.523 E(ELEC)=25.709 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=3.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-964.455 E(kin)=7240.021 temperature=498.235 | | Etotal =-8204.477 grad(E)=35.192 E(BOND)=2227.604 E(ANGL)=2066.351 | | E(DIHE)=2300.482 E(IMPR)=250.864 E(VDW )=300.711 E(ELEC)=-15388.314 | | E(HARM)=0.000 E(CDIH)=14.537 E(NCS )=0.000 E(NOE )=23.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-946.390 E(kin)=7273.409 temperature=500.533 | | Etotal =-8219.799 grad(E)=35.441 E(BOND)=2288.668 E(ANGL)=2035.272 | | E(DIHE)=2314.595 E(IMPR)=271.836 E(VDW )=329.173 E(ELEC)=-15507.082 | | E(HARM)=0.000 E(CDIH)=19.783 E(NCS )=0.000 E(NOE )=27.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.629 E(kin)=41.428 temperature=2.851 | | Etotal =48.859 grad(E)=0.341 E(BOND)=35.700 E(ANGL)=41.180 | | E(DIHE)=7.578 E(IMPR)=10.050 E(VDW )=24.233 E(ELEC)=55.496 | | E(HARM)=0.000 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=3.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-859.428 E(kin)=7287.543 temperature=501.505 | | Etotal =-8146.971 grad(E)=35.529 E(BOND)=2291.605 E(ANGL)=2053.589 | | E(DIHE)=2330.646 E(IMPR)=280.027 E(VDW )=300.602 E(ELEC)=-15448.201 | | E(HARM)=0.000 E(CDIH)=17.284 E(NCS )=0.000 E(NOE )=27.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.560 E(kin)=48.130 temperature=3.312 | | Etotal =107.347 grad(E)=0.390 E(BOND)=43.904 E(ANGL)=50.386 | | E(DIHE)=32.633 E(IMPR)=14.910 E(VDW )=41.302 E(ELEC)=73.057 | | E(HARM)=0.000 E(CDIH)=5.074 E(NCS )=0.000 E(NOE )=3.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-868.628 E(kin)=7239.556 temperature=498.203 | | Etotal =-8108.184 grad(E)=35.680 E(BOND)=2273.857 E(ANGL)=2043.392 | | E(DIHE)=2332.178 E(IMPR)=253.654 E(VDW )=261.804 E(ELEC)=-15317.599 | | E(HARM)=0.000 E(CDIH)=18.558 E(NCS )=0.000 E(NOE )=25.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-898.256 E(kin)=7255.339 temperature=499.289 | | Etotal =-8153.594 grad(E)=35.445 E(BOND)=2279.380 E(ANGL)=2038.878 | | E(DIHE)=2306.607 E(IMPR)=253.387 E(VDW )=268.303 E(ELEC)=-15344.447 | | E(HARM)=0.000 E(CDIH)=14.612 E(NCS )=0.000 E(NOE )=29.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.932 E(kin)=51.887 temperature=3.571 | | Etotal =57.815 grad(E)=0.266 E(BOND)=41.163 E(ANGL)=39.979 | | E(DIHE)=14.534 E(IMPR)=8.765 E(VDW )=41.047 E(ELEC)=24.859 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=6.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-872.371 E(kin)=7276.808 temperature=500.767 | | Etotal =-8149.179 grad(E)=35.501 E(BOND)=2287.530 E(ANGL)=2048.685 | | E(DIHE)=2322.633 E(IMPR)=271.147 E(VDW )=289.835 E(ELEC)=-15413.616 | | E(HARM)=0.000 E(CDIH)=16.394 E(NCS )=0.000 E(NOE )=28.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=97.796 E(kin)=51.693 temperature=3.557 | | Etotal =93.841 grad(E)=0.356 E(BOND)=43.394 E(ANGL)=47.680 | | E(DIHE)=30.145 E(IMPR)=18.208 E(VDW )=43.940 E(ELEC)=78.463 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=4.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-783.759 E(kin)=7200.041 temperature=495.484 | | Etotal =-7983.801 grad(E)=35.866 E(BOND)=2260.788 E(ANGL)=2108.749 | | E(DIHE)=2309.434 E(IMPR)=268.859 E(VDW )=191.521 E(ELEC)=-15174.605 | | E(HARM)=0.000 E(CDIH)=20.439 E(NCS )=0.000 E(NOE )=31.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-855.340 E(kin)=7255.096 temperature=499.273 | | Etotal =-8110.436 grad(E)=35.442 E(BOND)=2272.333 E(ANGL)=2043.181 | | E(DIHE)=2314.981 E(IMPR)=273.597 E(VDW )=186.489 E(ELEC)=-15241.690 | | E(HARM)=0.000 E(CDIH)=14.516 E(NCS )=0.000 E(NOE )=26.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.007 E(kin)=35.442 temperature=2.439 | | Etotal =60.542 grad(E)=0.191 E(BOND)=36.341 E(ANGL)=38.850 | | E(DIHE)=10.608 E(IMPR)=12.237 E(VDW )=22.043 E(ELEC)=55.484 | | E(HARM)=0.000 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=5.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-868.113 E(kin)=7271.380 temperature=500.393 | | Etotal =-8139.493 grad(E)=35.487 E(BOND)=2283.731 E(ANGL)=2047.309 | | E(DIHE)=2320.720 E(IMPR)=271.760 E(VDW )=263.999 E(ELEC)=-15370.635 | | E(HARM)=0.000 E(CDIH)=15.924 E(NCS )=0.000 E(NOE )=27.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=87.815 E(kin)=49.057 temperature=3.376 | | Etotal =88.331 grad(E)=0.324 E(BOND)=42.258 E(ANGL)=45.695 | | E(DIHE)=26.845 E(IMPR)=16.947 E(VDW )=59.767 E(ELEC)=104.543 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=5.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : -0.01028 0.02844 -0.00861 ang. mom. [amu A/ps] :-116645.11795 -9166.50186-174193.33434 kin. ener. [Kcal/mol] : 0.28789 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/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)=-1109.151 E(kin)=6753.337 temperature=464.743 | | Etotal =-7862.488 grad(E)=35.351 E(BOND)=2215.052 E(ANGL)=2168.254 | | E(DIHE)=2309.434 E(IMPR)=376.403 E(VDW )=191.521 E(ELEC)=-15174.605 | | E(HARM)=0.000 E(CDIH)=20.439 E(NCS )=0.000 E(NOE )=31.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1339.416 E(kin)=6897.555 temperature=474.668 | | Etotal =-8236.971 grad(E)=34.952 E(BOND)=2182.219 E(ANGL)=2014.769 | | E(DIHE)=2333.644 E(IMPR)=279.905 E(VDW )=235.557 E(ELEC)=-15330.000 | | E(HARM)=0.000 E(CDIH)=12.262 E(NCS )=0.000 E(NOE )=34.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1266.700 E(kin)=6932.944 temperature=477.103 | | Etotal =-8199.644 grad(E)=34.939 E(BOND)=2215.311 E(ANGL)=1995.754 | | E(DIHE)=2318.433 E(IMPR)=305.554 E(VDW )=160.666 E(ELEC)=-15233.838 | | E(HARM)=0.000 E(CDIH)=12.493 E(NCS )=0.000 E(NOE )=25.982 | | 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)=119.506 E(kin)=60.432 temperature=4.159 | | Etotal =115.234 grad(E)=0.208 E(BOND)=48.734 E(ANGL)=39.593 | | E(DIHE)=8.963 E(IMPR)=23.969 E(VDW )=37.328 E(ELEC)=39.685 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=4.947 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1614.353 E(kin)=6875.700 temperature=473.164 | | Etotal =-8490.053 grad(E)=34.571 E(BOND)=2144.956 E(ANGL)=2009.290 | | E(DIHE)=2318.447 E(IMPR)=305.832 E(VDW )=269.025 E(ELEC)=-15568.155 | | E(HARM)=0.000 E(CDIH)=8.518 E(NCS )=0.000 E(NOE )=22.035 | | 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)=-1497.279 E(kin)=6936.144 temperature=477.323 | | Etotal =-8433.424 grad(E)=34.651 E(BOND)=2200.351 E(ANGL)=1957.476 | | E(DIHE)=2305.828 E(IMPR)=290.983 E(VDW )=302.734 E(ELEC)=-15538.126 | | E(HARM)=0.000 E(CDIH)=15.285 E(NCS )=0.000 E(NOE )=32.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.570 E(kin)=36.609 temperature=2.519 | | Etotal =84.953 grad(E)=0.211 E(BOND)=48.785 E(ANGL)=29.336 | | E(DIHE)=15.061 E(IMPR)=8.727 E(VDW )=33.628 E(ELEC)=84.204 | | E(HARM)=0.000 E(CDIH)=4.023 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1381.990 E(kin)=6934.544 temperature=477.213 | | Etotal =-8316.534 grad(E)=34.795 E(BOND)=2207.831 E(ANGL)=1976.615 | | E(DIHE)=2312.130 E(IMPR)=298.269 E(VDW )=231.700 E(ELEC)=-15385.982 | | E(HARM)=0.000 E(CDIH)=13.889 E(NCS )=0.000 E(NOE )=29.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.346 E(kin)=49.987 temperature=3.440 | | Etotal =154.632 grad(E)=0.254 E(BOND)=49.330 E(ANGL)=39.754 | | E(DIHE)=13.904 E(IMPR)=19.453 E(VDW )=79.423 E(ELEC)=165.772 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=6.467 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1595.867 E(kin)=6910.456 temperature=475.555 | | Etotal =-8506.323 grad(E)=34.460 E(BOND)=2167.062 E(ANGL)=1968.201 | | E(DIHE)=2321.938 E(IMPR)=284.234 E(VDW )=337.346 E(ELEC)=-15637.413 | | E(HARM)=0.000 E(CDIH)=17.340 E(NCS )=0.000 E(NOE )=34.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1596.466 E(kin)=6900.636 temperature=474.880 | | Etotal =-8497.102 grad(E)=34.553 E(BOND)=2186.533 E(ANGL)=1957.200 | | E(DIHE)=2316.793 E(IMPR)=299.071 E(VDW )=272.179 E(ELEC)=-15567.422 | | E(HARM)=0.000 E(CDIH)=14.338 E(NCS )=0.000 E(NOE )=24.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.919 E(kin)=34.088 temperature=2.346 | | Etotal =38.711 grad(E)=0.094 E(BOND)=37.562 E(ANGL)=31.749 | | E(DIHE)=5.357 E(IMPR)=15.087 E(VDW )=29.309 E(ELEC)=35.342 | | E(HARM)=0.000 E(CDIH)=2.961 E(NCS )=0.000 E(NOE )=3.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1453.482 E(kin)=6923.242 temperature=476.435 | | Etotal =-8376.723 grad(E)=34.715 E(BOND)=2200.732 E(ANGL)=1970.143 | | E(DIHE)=2313.684 E(IMPR)=298.536 E(VDW )=245.193 E(ELEC)=-15446.462 | | E(HARM)=0.000 E(CDIH)=14.039 E(NCS )=0.000 E(NOE )=27.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.530 E(kin)=48.048 temperature=3.307 | | Etotal =153.902 grad(E)=0.243 E(BOND)=46.834 E(ANGL)=38.385 | | E(DIHE)=11.970 E(IMPR)=18.119 E(VDW )=69.683 E(ELEC)=161.407 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=6.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1478.913 E(kin)=6866.080 temperature=472.502 | | Etotal =-8344.994 grad(E)=34.860 E(BOND)=2236.229 E(ANGL)=1997.379 | | E(DIHE)=2321.337 E(IMPR)=308.533 E(VDW )=259.999 E(ELEC)=-15521.226 | | E(HARM)=0.000 E(CDIH)=22.771 E(NCS )=0.000 E(NOE )=29.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1540.878 E(kin)=6887.896 temperature=474.003 | | Etotal =-8428.774 grad(E)=34.630 E(BOND)=2191.347 E(ANGL)=1966.895 | | E(DIHE)=2316.247 E(IMPR)=296.779 E(VDW )=314.337 E(ELEC)=-15554.376 | | E(HARM)=0.000 E(CDIH)=11.555 E(NCS )=0.000 E(NOE )=28.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.013 E(kin)=24.228 temperature=1.667 | | Etotal =43.895 grad(E)=0.145 E(BOND)=28.275 E(ANGL)=37.459 | | E(DIHE)=7.361 E(IMPR)=11.579 E(VDW )=63.670 E(ELEC)=77.145 | | E(HARM)=0.000 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=3.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1475.331 E(kin)=6914.405 temperature=475.827 | | Etotal =-8389.736 grad(E)=34.694 E(BOND)=2198.386 E(ANGL)=1969.331 | | E(DIHE)=2314.325 E(IMPR)=298.097 E(VDW )=262.479 E(ELEC)=-15473.440 | | E(HARM)=0.000 E(CDIH)=13.418 E(NCS )=0.000 E(NOE )=27.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.754 E(kin)=45.961 temperature=3.163 | | Etotal =136.945 grad(E)=0.226 E(BOND)=43.144 E(ANGL)=38.181 | | E(DIHE)=11.056 E(IMPR)=16.743 E(VDW )=74.510 E(ELEC)=152.350 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=5.703 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : -0.00770 0.02980 0.04148 ang. mom. [amu A/ps] :-167900.55459 47275.15792-245940.16075 kin. ener. [Kcal/mol] : 0.77708 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/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)=-1649.176 E(kin)=6561.267 temperature=451.525 | | Etotal =-8210.443 grad(E)=34.423 E(BOND)=2192.409 E(ANGL)=2052.336 | | E(DIHE)=2321.337 E(IMPR)=431.946 E(VDW )=259.999 E(ELEC)=-15521.226 | | E(HARM)=0.000 E(CDIH)=22.771 E(NCS )=0.000 E(NOE )=29.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2173.676 E(kin)=6607.617 temperature=454.715 | | Etotal =-8781.293 grad(E)=33.665 E(BOND)=2188.285 E(ANGL)=1826.033 | | E(DIHE)=2284.512 E(IMPR)=320.334 E(VDW )=248.322 E(ELEC)=-15687.385 | | E(HARM)=0.000 E(CDIH)=19.863 E(NCS )=0.000 E(NOE )=18.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1967.095 E(kin)=6605.176 temperature=454.547 | | Etotal =-8572.271 grad(E)=33.714 E(BOND)=2157.445 E(ANGL)=1895.714 | | E(DIHE)=2310.826 E(IMPR)=348.373 E(VDW )=227.729 E(ELEC)=-15548.332 | | E(HARM)=0.000 E(CDIH)=11.845 E(NCS )=0.000 E(NOE )=24.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.059 E(kin)=51.479 temperature=3.543 | | Etotal =133.450 grad(E)=0.306 E(BOND)=42.387 E(ANGL)=56.284 | | E(DIHE)=10.332 E(IMPR)=23.867 E(VDW )=20.366 E(ELEC)=55.947 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=4.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2276.553 E(kin)=6565.327 temperature=451.805 | | Etotal =-8841.880 grad(E)=33.342 E(BOND)=2107.470 E(ANGL)=1845.939 | | E(DIHE)=2317.820 E(IMPR)=310.329 E(VDW )=361.825 E(ELEC)=-15826.874 | | E(HARM)=0.000 E(CDIH)=16.022 E(NCS )=0.000 E(NOE )=25.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2255.851 E(kin)=6550.163 temperature=450.761 | | Etotal =-8806.015 grad(E)=33.388 E(BOND)=2116.502 E(ANGL)=1846.975 | | E(DIHE)=2301.888 E(IMPR)=317.757 E(VDW )=293.724 E(ELEC)=-15724.202 | | E(HARM)=0.000 E(CDIH)=16.314 E(NCS )=0.000 E(NOE )=25.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.484 E(kin)=44.142 temperature=3.038 | | Etotal =42.611 grad(E)=0.297 E(BOND)=39.455 E(ANGL)=29.589 | | E(DIHE)=12.261 E(IMPR)=9.960 E(VDW )=37.681 E(ELEC)=53.471 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=4.027 | | 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)=-2111.473 E(kin)=6577.670 temperature=452.654 | | Etotal =-8689.143 grad(E)=33.551 E(BOND)=2136.973 E(ANGL)=1871.344 | | E(DIHE)=2306.357 E(IMPR)=333.065 E(VDW )=260.726 E(ELEC)=-15636.267 | | E(HARM)=0.000 E(CDIH)=14.080 E(NCS )=0.000 E(NOE )=24.578 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=179.760 E(kin)=55.280 temperature=3.804 | | Etotal =153.203 grad(E)=0.343 E(BOND)=45.779 E(ANGL)=51.143 | | E(DIHE)=12.186 E(IMPR)=23.849 E(VDW )=44.790 E(ELEC)=103.572 | | E(HARM)=0.000 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=4.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2326.864 E(kin)=6609.890 temperature=454.872 | | Etotal =-8936.754 grad(E)=33.294 E(BOND)=2081.840 E(ANGL)=1824.465 | | E(DIHE)=2316.950 E(IMPR)=322.002 E(VDW )=251.423 E(ELEC)=-15784.314 | | E(HARM)=0.000 E(CDIH)=11.837 E(NCS )=0.000 E(NOE )=39.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2264.464 E(kin)=6546.600 temperature=450.516 | | Etotal =-8811.064 grad(E)=33.363 E(BOND)=2118.988 E(ANGL)=1839.881 | | E(DIHE)=2320.627 E(IMPR)=316.499 E(VDW )=300.221 E(ELEC)=-15748.420 | | E(HARM)=0.000 E(CDIH)=11.425 E(NCS )=0.000 E(NOE )=29.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.358 E(kin)=60.778 temperature=4.183 | | Etotal =74.805 grad(E)=0.232 E(BOND)=36.041 E(ANGL)=33.584 | | E(DIHE)=5.696 E(IMPR)=13.924 E(VDW )=42.191 E(ELEC)=50.266 | | E(HARM)=0.000 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=6.173 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2162.470 E(kin)=6567.313 temperature=451.942 | | Etotal =-8729.783 grad(E)=33.488 E(BOND)=2130.978 E(ANGL)=1860.857 | | E(DIHE)=2311.113 E(IMPR)=327.543 E(VDW )=273.891 E(ELEC)=-15673.651 | | E(HARM)=0.000 E(CDIH)=13.195 E(NCS )=0.000 E(NOE )=26.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.619 E(kin)=59.018 temperature=4.061 | | Etotal =144.278 grad(E)=0.323 E(BOND)=43.612 E(ANGL)=48.370 | | E(DIHE)=12.453 E(IMPR)=22.468 E(VDW )=47.722 E(ELEC)=103.869 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=5.526 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2466.409 E(kin)=6465.169 temperature=444.912 | | Etotal =-8931.579 grad(E)=33.488 E(BOND)=2173.232 E(ANGL)=1801.345 | | E(DIHE)=2327.746 E(IMPR)=311.334 E(VDW )=355.300 E(ELEC)=-15948.835 | | E(HARM)=0.000 E(CDIH)=12.342 E(NCS )=0.000 E(NOE )=35.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2434.300 E(kin)=6553.571 temperature=450.996 | | Etotal =-8987.871 grad(E)=33.136 E(BOND)=2107.956 E(ANGL)=1832.781 | | E(DIHE)=2305.547 E(IMPR)=310.782 E(VDW )=319.702 E(ELEC)=-15908.633 | | E(HARM)=0.000 E(CDIH)=13.244 E(NCS )=0.000 E(NOE )=30.750 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.934 E(kin)=41.956 temperature=2.887 | | Etotal =52.326 grad(E)=0.326 E(BOND)=39.466 E(ANGL)=19.900 | | E(DIHE)=12.573 E(IMPR)=8.948 E(VDW )=27.325 E(ELEC)=42.725 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=3.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2230.428 E(kin)=6563.878 temperature=451.705 | | Etotal =-8794.305 grad(E)=33.400 E(BOND)=2125.223 E(ANGL)=1853.838 | | E(DIHE)=2309.722 E(IMPR)=323.353 E(VDW )=285.344 E(ELEC)=-15732.397 | | E(HARM)=0.000 E(CDIH)=13.207 E(NCS )=0.000 E(NOE )=27.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=186.900 E(kin)=55.568 temperature=3.824 | | Etotal =169.664 grad(E)=0.358 E(BOND)=43.764 E(ANGL)=44.739 | | E(DIHE)=12.713 E(IMPR)=21.243 E(VDW )=47.835 E(ELEC)=137.481 | | E(HARM)=0.000 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=5.515 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.07252 0.00125 -0.05423 ang. mom. [amu A/ps] : -50283.96138 92821.90160-343135.28462 kin. ener. [Kcal/mol] : 2.38905 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/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)=-2533.993 E(kin)=6258.846 temperature=430.714 | | Etotal =-8792.838 grad(E)=33.178 E(BOND)=2135.741 E(ANGL)=1853.043 | | E(DIHE)=2327.746 E(IMPR)=435.867 E(VDW )=355.300 E(ELEC)=-15948.835 | | E(HARM)=0.000 E(CDIH)=12.342 E(NCS )=0.000 E(NOE )=35.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2983.912 E(kin)=6213.871 temperature=427.619 | | Etotal =-9197.783 grad(E)=32.296 E(BOND)=2064.009 E(ANGL)=1691.365 | | E(DIHE)=2297.530 E(IMPR)=345.588 E(VDW )=210.352 E(ELEC)=-15854.976 | | E(HARM)=0.000 E(CDIH)=9.137 E(NCS )=0.000 E(NOE )=39.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2808.570 E(kin)=6229.747 temperature=428.711 | | Etotal =-9038.317 grad(E)=32.731 E(BOND)=2081.391 E(ANGL)=1765.971 | | E(DIHE)=2304.582 E(IMPR)=357.245 E(VDW )=279.699 E(ELEC)=-15871.240 | | E(HARM)=0.000 E(CDIH)=13.521 E(NCS )=0.000 E(NOE )=30.514 | | 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)=120.577 E(kin)=44.201 temperature=3.042 | | Etotal =104.227 grad(E)=0.273 E(BOND)=37.466 E(ANGL)=50.192 | | E(DIHE)=6.634 E(IMPR)=20.922 E(VDW )=54.183 E(ELEC)=32.787 | | E(HARM)=0.000 E(CDIH)=3.840 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 | ------------------------------------------------------------------------------- NBONDS: found 575215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3133.176 E(kin)=6191.992 temperature=426.113 | | Etotal =-9325.168 grad(E)=32.348 E(BOND)=2051.853 E(ANGL)=1707.745 | | E(DIHE)=2299.928 E(IMPR)=321.290 E(VDW )=327.582 E(ELEC)=-16072.330 | | E(HARM)=0.000 E(CDIH)=13.800 E(NCS )=0.000 E(NOE )=24.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3052.448 E(kin)=6193.698 temperature=426.231 | | Etotal =-9246.146 grad(E)=32.420 E(BOND)=2055.001 E(ANGL)=1710.099 | | E(DIHE)=2299.149 E(IMPR)=326.757 E(VDW )=283.669 E(ELEC)=-15963.605 | | E(HARM)=0.000 E(CDIH)=11.256 E(NCS )=0.000 E(NOE )=31.528 | | 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)=51.937 E(kin)=37.322 temperature=2.568 | | Etotal =63.471 grad(E)=0.195 E(BOND)=26.441 E(ANGL)=47.650 | | E(DIHE)=8.022 E(IMPR)=7.668 E(VDW )=51.678 E(ELEC)=87.581 | | E(HARM)=0.000 E(CDIH)=3.464 E(NCS )=0.000 E(NOE )=3.986 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2930.509 E(kin)=6211.722 temperature=427.471 | | Etotal =-9142.231 grad(E)=32.575 E(BOND)=2068.196 E(ANGL)=1738.035 | | E(DIHE)=2301.866 E(IMPR)=342.001 E(VDW )=281.684 E(ELEC)=-15917.422 | | E(HARM)=0.000 E(CDIH)=12.388 E(NCS )=0.000 E(NOE )=31.021 | | 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)=153.256 E(kin)=44.701 temperature=3.076 | | Etotal =135.071 grad(E)=0.284 E(BOND)=35.007 E(ANGL)=56.350 | | E(DIHE)=7.846 E(IMPR)=21.924 E(VDW )=52.982 E(ELEC)=80.657 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=4.291 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3124.576 E(kin)=6132.374 temperature=422.010 | | Etotal =-9256.950 grad(E)=32.411 E(BOND)=2044.619 E(ANGL)=1668.203 | | E(DIHE)=2314.266 E(IMPR)=344.364 E(VDW )=356.683 E(ELEC)=-16029.446 | | E(HARM)=0.000 E(CDIH)=17.849 E(NCS )=0.000 E(NOE )=26.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3122.224 E(kin)=6173.791 temperature=424.861 | | Etotal =-9296.015 grad(E)=32.311 E(BOND)=2042.557 E(ANGL)=1682.214 | | E(DIHE)=2301.115 E(IMPR)=327.245 E(VDW )=315.805 E(ELEC)=-16004.465 | | E(HARM)=0.000 E(CDIH)=14.701 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)=13.830 E(kin)=35.070 temperature=2.413 | | Etotal =34.759 grad(E)=0.183 E(BOND)=30.268 E(ANGL)=28.725 | | E(DIHE)=6.441 E(IMPR)=10.193 E(VDW )=29.609 E(ELEC)=29.432 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=3.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2994.414 E(kin)=6199.079 temperature=426.601 | | Etotal =-9193.493 grad(E)=32.487 E(BOND)=2059.650 E(ANGL)=1719.428 | | E(DIHE)=2301.616 E(IMPR)=337.082 E(VDW )=293.058 E(ELEC)=-15946.437 | | E(HARM)=0.000 E(CDIH)=13.159 E(NCS )=0.000 E(NOE )=28.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.563 E(kin)=45.407 temperature=3.125 | | Etotal =133.495 grad(E)=0.284 E(BOND)=35.615 E(ANGL)=55.537 | | E(DIHE)=7.416 E(IMPR)=20.086 E(VDW )=49.218 E(ELEC)=79.432 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=4.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3147.503 E(kin)=6235.848 temperature=429.131 | | Etotal =-9383.350 grad(E)=32.173 E(BOND)=2059.201 E(ANGL)=1687.627 | | E(DIHE)=2285.818 E(IMPR)=340.862 E(VDW )=333.566 E(ELEC)=-16121.449 | | E(HARM)=0.000 E(CDIH)=7.475 E(NCS )=0.000 E(NOE )=23.549 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3102.705 E(kin)=6181.195 temperature=425.370 | | Etotal =-9283.901 grad(E)=32.278 E(BOND)=2046.468 E(ANGL)=1717.240 | | E(DIHE)=2306.164 E(IMPR)=333.172 E(VDW )=351.146 E(ELEC)=-16074.926 | | E(HARM)=0.000 E(CDIH)=10.903 E(NCS )=0.000 E(NOE )=25.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.735 E(kin)=33.857 temperature=2.330 | | Etotal =43.185 grad(E)=0.145 E(BOND)=29.073 E(ANGL)=33.184 | | E(DIHE)=14.391 E(IMPR)=11.091 E(VDW )=24.434 E(ELEC)=25.448 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=3.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3021.487 E(kin)=6194.608 temperature=426.293 | | Etotal =-9216.095 grad(E)=32.435 E(BOND)=2056.354 E(ANGL)=1718.881 | | E(DIHE)=2302.753 E(IMPR)=336.104 E(VDW )=307.580 E(ELEC)=-15978.559 | | E(HARM)=0.000 E(CDIH)=12.595 E(NCS )=0.000 E(NOE )=28.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.369 E(kin)=43.508 temperature=2.994 | | Etotal =123.954 grad(E)=0.271 E(BOND)=34.572 E(ANGL)=50.887 | | E(DIHE)=9.844 E(IMPR)=18.336 E(VDW )=50.977 E(ELEC)=89.384 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=4.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : -0.01813 0.00727 -0.01727 ang. mom. [amu A/ps] : 4661.99334 237954.87780 -67828.07239 kin. ener. [Kcal/mol] : 0.19809 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/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)=-3387.588 E(kin)=5846.823 temperature=402.360 | | Etotal =-9234.411 grad(E)=31.955 E(BOND)=2022.377 E(ANGL)=1737.046 | | E(DIHE)=2285.818 E(IMPR)=477.207 E(VDW )=333.566 E(ELEC)=-16121.449 | | E(HARM)=0.000 E(CDIH)=7.475 E(NCS )=0.000 E(NOE )=23.549 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3739.381 E(kin)=5837.109 temperature=401.691 | | Etotal =-9576.491 grad(E)=31.403 E(BOND)=1919.241 E(ANGL)=1633.083 | | E(DIHE)=2305.691 E(IMPR)=363.254 E(VDW )=310.535 E(ELEC)=-16147.479 | | E(HARM)=0.000 E(CDIH)=13.192 E(NCS )=0.000 E(NOE )=25.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3601.073 E(kin)=5854.745 temperature=402.905 | | Etotal =-9455.818 grad(E)=31.599 E(BOND)=1924.442 E(ANGL)=1671.942 | | E(DIHE)=2303.385 E(IMPR)=380.561 E(VDW )=292.375 E(ELEC)=-16067.725 | | E(HARM)=0.000 E(CDIH)=11.701 E(NCS )=0.000 E(NOE )=27.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.987 E(kin)=54.971 temperature=3.783 | | Etotal =85.827 grad(E)=0.272 E(BOND)=46.706 E(ANGL)=30.909 | | E(DIHE)=8.751 E(IMPR)=28.213 E(VDW )=17.522 E(ELEC)=43.379 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=3.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3916.693 E(kin)=5884.200 temperature=404.932 | | Etotal =-9800.893 grad(E)=31.344 E(BOND)=1822.131 E(ANGL)=1665.274 | | E(DIHE)=2278.769 E(IMPR)=342.479 E(VDW )=439.510 E(ELEC)=-16386.976 | | E(HARM)=0.000 E(CDIH)=11.138 E(NCS )=0.000 E(NOE )=26.781 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3824.499 E(kin)=5837.191 temperature=401.697 | | Etotal =-9661.690 grad(E)=31.333 E(BOND)=1895.969 E(ANGL)=1637.136 | | E(DIHE)=2293.178 E(IMPR)=347.127 E(VDW )=350.511 E(ELEC)=-16220.159 | | E(HARM)=0.000 E(CDIH)=12.047 E(NCS )=0.000 E(NOE )=22.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.792 E(kin)=43.868 temperature=3.019 | | Etotal =63.130 grad(E)=0.217 E(BOND)=42.551 E(ANGL)=29.792 | | E(DIHE)=5.612 E(IMPR)=10.749 E(VDW )=38.487 E(ELEC)=96.940 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=2.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3712.786 E(kin)=5845.968 temperature=402.301 | | Etotal =-9558.754 grad(E)=31.466 E(BOND)=1910.205 E(ANGL)=1654.539 | | E(DIHE)=2298.282 E(IMPR)=363.844 E(VDW )=321.443 E(ELEC)=-16143.942 | | E(HARM)=0.000 E(CDIH)=11.874 E(NCS )=0.000 E(NOE )=25.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.418 E(kin)=50.499 temperature=3.475 | | Etotal =127.560 grad(E)=0.280 E(BOND)=46.890 E(ANGL)=34.990 | | E(DIHE)=8.949 E(IMPR)=27.115 E(VDW )=41.702 E(ELEC)=106.998 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=4.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4066.799 E(kin)=5850.459 temperature=402.610 | | Etotal =-9917.258 grad(E)=30.729 E(BOND)=1855.583 E(ANGL)=1560.497 | | E(DIHE)=2300.077 E(IMPR)=342.198 E(VDW )=473.372 E(ELEC)=-16489.335 | | E(HARM)=0.000 E(CDIH)=8.623 E(NCS )=0.000 E(NOE )=31.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4019.748 E(kin)=5828.664 temperature=401.110 | | Etotal =-9848.412 grad(E)=31.052 E(BOND)=1889.365 E(ANGL)=1624.224 | | E(DIHE)=2287.512 E(IMPR)=338.805 E(VDW )=434.254 E(ELEC)=-16463.244 | | E(HARM)=0.000 E(CDIH)=11.117 E(NCS )=0.000 E(NOE )=29.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.924 E(kin)=40.057 temperature=2.757 | | Etotal =48.870 grad(E)=0.224 E(BOND)=35.275 E(ANGL)=26.769 | | E(DIHE)=4.986 E(IMPR)=13.120 E(VDW )=27.585 E(ELEC)=55.432 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=2.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3815.107 E(kin)=5840.200 temperature=401.904 | | Etotal =-9655.307 grad(E)=31.328 E(BOND)=1903.259 E(ANGL)=1644.434 | | E(DIHE)=2294.692 E(IMPR)=355.498 E(VDW )=359.047 E(ELEC)=-16250.376 | | E(HARM)=0.000 E(CDIH)=11.622 E(NCS )=0.000 E(NOE )=26.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.099 E(kin)=47.974 temperature=3.301 | | Etotal =174.036 grad(E)=0.327 E(BOND)=44.464 E(ANGL)=35.486 | | E(DIHE)=9.351 E(IMPR)=26.208 E(VDW )=65.124 E(ELEC)=176.955 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=4.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4079.826 E(kin)=5808.240 temperature=399.705 | | Etotal =-9888.065 grad(E)=30.900 E(BOND)=1907.229 E(ANGL)=1530.332 | | E(DIHE)=2315.282 E(IMPR)=324.774 E(VDW )=319.899 E(ELEC)=-16324.513 | | E(HARM)=0.000 E(CDIH)=10.290 E(NCS )=0.000 E(NOE )=28.642 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4033.178 E(kin)=5814.074 temperature=400.106 | | Etotal =-9847.252 grad(E)=31.026 E(BOND)=1893.728 E(ANGL)=1597.402 | | E(DIHE)=2302.946 E(IMPR)=325.301 E(VDW )=382.944 E(ELEC)=-16382.468 | | E(HARM)=0.000 E(CDIH)=9.385 E(NCS )=0.000 E(NOE )=23.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.233 E(kin)=46.076 temperature=3.171 | | Etotal =54.565 grad(E)=0.240 E(BOND)=36.877 E(ANGL)=33.835 | | E(DIHE)=9.482 E(IMPR)=10.998 E(VDW )=58.391 E(ELEC)=60.068 | | E(HARM)=0.000 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=4.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3869.624 E(kin)=5833.669 temperature=401.454 | | Etotal =-9703.293 grad(E)=31.252 E(BOND)=1900.876 E(ANGL)=1632.676 | | E(DIHE)=2296.756 E(IMPR)=347.948 E(VDW )=365.021 E(ELEC)=-16283.399 | | E(HARM)=0.000 E(CDIH)=11.063 E(NCS )=0.000 E(NOE )=25.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=184.561 E(kin)=48.835 temperature=3.361 | | Etotal =174.267 grad(E)=0.334 E(BOND)=42.893 E(ANGL)=40.564 | | E(DIHE)=10.042 E(IMPR)=26.765 E(VDW )=64.345 E(ELEC)=166.308 | | E(HARM)=0.000 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=4.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : -0.02696 0.06767 0.05167 ang. mom. [amu A/ps] : 54737.22425 78786.00863 -7037.12308 kin. ener. [Kcal/mol] : 2.32306 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/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)=-4196.640 E(kin)=5550.824 temperature=381.990 | | Etotal =-9747.463 grad(E)=30.728 E(BOND)=1871.056 E(ANGL)=1577.197 | | E(DIHE)=2315.282 E(IMPR)=454.684 E(VDW )=319.899 E(ELEC)=-16324.513 | | E(HARM)=0.000 E(CDIH)=10.290 E(NCS )=0.000 E(NOE )=28.642 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4702.637 E(kin)=5472.393 temperature=376.593 | | Etotal =-10175.030 grad(E)=30.262 E(BOND)=1814.518 E(ANGL)=1541.990 | | E(DIHE)=2303.588 E(IMPR)=352.225 E(VDW )=419.216 E(ELEC)=-16638.058 | | E(HARM)=0.000 E(CDIH)=10.132 E(NCS )=0.000 E(NOE )=21.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4512.381 E(kin)=5510.943 temperature=379.246 | | Etotal =-10023.325 grad(E)=30.480 E(BOND)=1844.152 E(ANGL)=1541.339 | | E(DIHE)=2304.662 E(IMPR)=364.436 E(VDW )=357.165 E(ELEC)=-16469.040 | | E(HARM)=0.000 E(CDIH)=9.477 E(NCS )=0.000 E(NOE )=24.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.750 E(kin)=44.751 temperature=3.080 | | Etotal =132.325 grad(E)=0.426 E(BOND)=38.058 E(ANGL)=24.305 | | E(DIHE)=5.858 E(IMPR)=20.895 E(VDW )=40.406 E(ELEC)=119.264 | | E(HARM)=0.000 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=3.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4823.320 E(kin)=5441.971 temperature=374.499 | | Etotal =-10265.291 grad(E)=30.277 E(BOND)=1836.366 E(ANGL)=1529.118 | | E(DIHE)=2271.772 E(IMPR)=363.109 E(VDW )=606.871 E(ELEC)=-16918.597 | | E(HARM)=0.000 E(CDIH)=14.299 E(NCS )=0.000 E(NOE )=31.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4748.927 E(kin)=5463.294 temperature=375.966 | | Etotal =-10212.222 grad(E)=30.201 E(BOND)=1828.127 E(ANGL)=1515.423 | | E(DIHE)=2296.143 E(IMPR)=351.037 E(VDW )=524.102 E(ELEC)=-16765.646 | | E(HARM)=0.000 E(CDIH)=10.009 E(NCS )=0.000 E(NOE )=28.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.081 E(kin)=31.947 temperature=2.198 | | Etotal =49.818 grad(E)=0.113 E(BOND)=23.936 E(ANGL)=20.691 | | E(DIHE)=8.040 E(IMPR)=10.094 E(VDW )=70.420 E(ELEC)=98.047 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=3.018 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4630.654 E(kin)=5487.119 temperature=377.606 | | Etotal =-10117.773 grad(E)=30.340 E(BOND)=1836.139 E(ANGL)=1528.381 | | E(DIHE)=2300.402 E(IMPR)=357.736 E(VDW )=440.634 E(ELEC)=-16617.343 | | E(HARM)=0.000 E(CDIH)=9.743 E(NCS )=0.000 E(NOE )=26.534 | | 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 100 steps ----------------------- | E(kin)+E(total)=162.081 E(kin)=45.598 temperature=3.138 | | Etotal =137.537 grad(E)=0.342 E(BOND)=32.785 E(ANGL)=26.026 | | E(DIHE)=8.223 E(IMPR)=17.724 E(VDW )=101.305 E(ELEC)=184.153 | | E(HARM)=0.000 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=3.879 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4891.491 E(kin)=5453.217 temperature=375.273 | | Etotal =-10344.709 grad(E)=30.237 E(BOND)=1841.033 E(ANGL)=1515.897 | | E(DIHE)=2313.797 E(IMPR)=323.032 E(VDW )=509.571 E(ELEC)=-16879.586 | | E(HARM)=0.000 E(CDIH)=8.912 E(NCS )=0.000 E(NOE )=22.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4875.987 E(kin)=5458.283 temperature=375.622 | | Etotal =-10334.271 grad(E)=30.046 E(BOND)=1814.311 E(ANGL)=1493.006 | | E(DIHE)=2287.000 E(IMPR)=355.971 E(VDW )=542.883 E(ELEC)=-16864.677 | | E(HARM)=0.000 E(CDIH)=12.158 E(NCS )=0.000 E(NOE )=25.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.862 E(kin)=30.959 temperature=2.131 | | Etotal =30.211 grad(E)=0.164 E(BOND)=31.479 E(ANGL)=20.970 | | E(DIHE)=12.137 E(IMPR)=13.767 E(VDW )=22.127 E(ELEC)=24.072 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=1.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4712.432 E(kin)=5477.507 temperature=376.945 | | Etotal =-10189.939 grad(E)=30.242 E(BOND)=1828.863 E(ANGL)=1516.590 | | E(DIHE)=2295.935 E(IMPR)=357.148 E(VDW )=474.717 E(ELEC)=-16699.788 | | E(HARM)=0.000 E(CDIH)=10.548 E(NCS )=0.000 E(NOE )=26.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=176.089 E(kin)=43.479 temperature=2.992 | | Etotal =152.745 grad(E)=0.326 E(BOND)=33.953 E(ANGL)=29.601 | | E(DIHE)=11.580 E(IMPR)=16.531 E(VDW )=96.584 E(ELEC)=190.776 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=3.412 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4907.432 E(kin)=5473.346 temperature=376.658 | | Etotal =-10380.778 grad(E)=29.743 E(BOND)=1803.087 E(ANGL)=1489.533 | | E(DIHE)=2307.417 E(IMPR)=380.715 E(VDW )=564.133 E(ELEC)=-16960.910 | | E(HARM)=0.000 E(CDIH)=11.881 E(NCS )=0.000 E(NOE )=23.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4892.720 E(kin)=5450.225 temperature=375.067 | | Etotal =-10342.945 grad(E)=30.024 E(BOND)=1811.025 E(ANGL)=1503.389 | | E(DIHE)=2306.285 E(IMPR)=341.822 E(VDW )=509.508 E(ELEC)=-16851.486 | | E(HARM)=0.000 E(CDIH)=10.849 E(NCS )=0.000 E(NOE )=25.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.238 E(kin)=40.431 temperature=2.782 | | Etotal =43.295 grad(E)=0.183 E(BOND)=21.923 E(ANGL)=30.519 | | E(DIHE)=5.510 E(IMPR)=20.294 E(VDW )=29.515 E(ELEC)=53.507 | | E(HARM)=0.000 E(CDIH)=3.002 E(NCS )=0.000 E(NOE )=2.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4757.504 E(kin)=5470.686 temperature=376.475 | | Etotal =-10228.191 grad(E)=30.188 E(BOND)=1824.404 E(ANGL)=1513.289 | | E(DIHE)=2298.523 E(IMPR)=353.316 E(VDW )=483.415 E(ELEC)=-16737.712 | | E(HARM)=0.000 E(CDIH)=10.623 E(NCS )=0.000 E(NOE )=25.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.746 E(kin)=44.340 temperature=3.051 | | Etotal =149.521 grad(E)=0.311 E(BOND)=32.317 E(ANGL)=30.376 | | E(DIHE)=11.325 E(IMPR)=18.761 E(VDW )=86.261 E(ELEC)=179.798 | | E(HARM)=0.000 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=3.242 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.01052 -0.01039 -0.03006 ang. mom. [amu A/ps] : -17950.27657-178866.94122 -63767.84059 kin. ener. [Kcal/mol] : 0.32678 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/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)=-5139.302 E(kin)=5077.529 temperature=349.419 | | Etotal =-10216.831 grad(E)=29.713 E(BOND)=1770.950 E(ANGL)=1533.332 | | E(DIHE)=2307.417 E(IMPR)=533.001 E(VDW )=564.133 E(ELEC)=-16960.910 | | E(HARM)=0.000 E(CDIH)=11.881 E(NCS )=0.000 E(NOE )=23.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5586.025 E(kin)=5063.317 temperature=348.441 | | Etotal =-10649.342 grad(E)=29.191 E(BOND)=1779.706 E(ANGL)=1427.238 | | E(DIHE)=2315.532 E(IMPR)=340.385 E(VDW )=474.602 E(ELEC)=-17024.974 | | E(HARM)=0.000 E(CDIH)=9.890 E(NCS )=0.000 E(NOE )=28.279 | | 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)=-5409.210 E(kin)=5140.636 temperature=353.762 | | Etotal =-10549.846 grad(E)=29.196 E(BOND)=1742.324 E(ANGL)=1459.865 | | E(DIHE)=2304.201 E(IMPR)=381.305 E(VDW )=502.585 E(ELEC)=-16980.130 | | E(HARM)=0.000 E(CDIH)=12.430 E(NCS )=0.000 E(NOE )=27.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.079 E(kin)=43.190 temperature=2.972 | | Etotal =141.530 grad(E)=0.285 E(BOND)=39.084 E(ANGL)=25.588 | | E(DIHE)=7.575 E(IMPR)=43.020 E(VDW )=33.894 E(ELEC)=45.749 | | E(HARM)=0.000 E(CDIH)=3.868 E(NCS )=0.000 E(NOE )=4.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5611.626 E(kin)=5076.371 temperature=349.340 | | Etotal =-10687.997 grad(E)=29.154 E(BOND)=1738.094 E(ANGL)=1435.627 | | E(DIHE)=2303.905 E(IMPR)=344.929 E(VDW )=584.211 E(ELEC)=-17131.798 | | E(HARM)=0.000 E(CDIH)=10.772 E(NCS )=0.000 E(NOE )=26.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5630.791 E(kin)=5089.057 temperature=350.213 | | Etotal =-10719.848 grad(E)=28.949 E(BOND)=1730.278 E(ANGL)=1407.037 | | E(DIHE)=2292.568 E(IMPR)=353.057 E(VDW )=570.923 E(ELEC)=-17109.637 | | E(HARM)=0.000 E(CDIH)=9.214 E(NCS )=0.000 E(NOE )=26.712 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.682 E(kin)=25.668 temperature=1.766 | | Etotal =29.648 grad(E)=0.147 E(BOND)=30.054 E(ANGL)=21.601 | | E(DIHE)=7.743 E(IMPR)=9.157 E(VDW )=30.975 E(ELEC)=37.397 | | E(HARM)=0.000 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=3.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5520.000 E(kin)=5114.847 temperature=351.987 | | Etotal =-10634.847 grad(E)=29.072 E(BOND)=1736.301 E(ANGL)=1433.451 | | E(DIHE)=2298.385 E(IMPR)=367.181 E(VDW )=536.754 E(ELEC)=-17044.883 | | E(HARM)=0.000 E(CDIH)=10.822 E(NCS )=0.000 E(NOE )=27.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.772 E(kin)=43.900 temperature=3.021 | | Etotal =132.966 grad(E)=0.258 E(BOND)=35.379 E(ANGL)=35.474 | | E(DIHE)=9.618 E(IMPR)=34.158 E(VDW )=47.135 E(ELEC)=77.063 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=3.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5714.548 E(kin)=5073.716 temperature=349.157 | | Etotal =-10788.265 grad(E)=29.277 E(BOND)=1757.894 E(ANGL)=1430.502 | | E(DIHE)=2299.985 E(IMPR)=327.140 E(VDW )=543.983 E(ELEC)=-17181.944 | | E(HARM)=0.000 E(CDIH)=12.323 E(NCS )=0.000 E(NOE )=21.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5643.182 E(kin)=5099.833 temperature=350.954 | | Etotal =-10743.015 grad(E)=28.957 E(BOND)=1722.750 E(ANGL)=1413.621 | | E(DIHE)=2306.723 E(IMPR)=337.562 E(VDW )=549.651 E(ELEC)=-17109.476 | | E(HARM)=0.000 E(CDIH)=10.617 E(NCS )=0.000 E(NOE )=25.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.561 E(kin)=33.192 temperature=2.284 | | Etotal =48.198 grad(E)=0.263 E(BOND)=31.337 E(ANGL)=20.130 | | E(DIHE)=8.786 E(IMPR)=15.120 E(VDW )=12.805 E(ELEC)=32.429 | | E(HARM)=0.000 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=2.437 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5561.061 E(kin)=5109.842 temperature=351.643 | | Etotal =-10670.903 grad(E)=29.034 E(BOND)=1731.784 E(ANGL)=1426.841 | | E(DIHE)=2301.164 E(IMPR)=357.308 E(VDW )=541.053 E(ELEC)=-17066.414 | | E(HARM)=0.000 E(CDIH)=10.754 E(NCS )=0.000 E(NOE )=26.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.196 E(kin)=41.257 temperature=2.839 | | Etotal =123.130 grad(E)=0.266 E(BOND)=34.678 E(ANGL)=32.579 | | E(DIHE)=10.141 E(IMPR)=32.389 E(VDW )=39.658 E(ELEC)=72.366 | | E(HARM)=0.000 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=3.429 | | 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 588334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5771.417 E(kin)=5085.310 temperature=349.955 | | Etotal =-10856.727 grad(E)=28.912 E(BOND)=1746.861 E(ANGL)=1385.070 | | E(DIHE)=2316.548 E(IMPR)=298.780 E(VDW )=515.734 E(ELEC)=-17163.179 | | E(HARM)=0.000 E(CDIH)=8.113 E(NCS )=0.000 E(NOE )=35.346 | | 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)=-5745.415 E(kin)=5092.535 temperature=350.452 | | Etotal =-10837.949 grad(E)=28.872 E(BOND)=1722.861 E(ANGL)=1406.388 | | E(DIHE)=2310.790 E(IMPR)=319.611 E(VDW )=502.901 E(ELEC)=-17139.466 | | E(HARM)=0.000 E(CDIH)=11.063 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.843 E(kin)=31.510 temperature=2.168 | | Etotal =37.099 grad(E)=0.264 E(BOND)=34.993 E(ANGL)=25.249 | | E(DIHE)=5.657 E(IMPR)=10.029 E(VDW )=26.692 E(ELEC)=31.034 | | E(HARM)=0.000 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=5.010 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5607.150 E(kin)=5105.515 temperature=351.345 | | Etotal =-10712.665 grad(E)=28.993 E(BOND)=1729.553 E(ANGL)=1421.728 | | E(DIHE)=2303.571 E(IMPR)=347.884 E(VDW )=531.515 E(ELEC)=-17084.677 | | E(HARM)=0.000 E(CDIH)=10.831 E(NCS )=0.000 E(NOE )=26.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.125 E(kin)=39.762 temperature=2.736 | | Etotal =130.181 grad(E)=0.274 E(BOND)=34.971 E(ANGL)=32.153 | | E(DIHE)=10.125 E(IMPR)=32.838 E(VDW )=40.380 E(ELEC)=71.896 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=3.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : -0.00133 -0.01527 -0.03402 ang. mom. [amu A/ps] : 53456.16886-202658.02925 28477.32843 kin. ener. [Kcal/mol] : 0.40557 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/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)=-5988.160 E(kin)=4735.171 temperature=325.859 | | Etotal =-10723.330 grad(E)=28.960 E(BOND)=1716.692 E(ANGL)=1429.124 | | E(DIHE)=2316.548 E(IMPR)=418.293 E(VDW )=515.734 E(ELEC)=-17163.179 | | E(HARM)=0.000 E(CDIH)=8.113 E(NCS )=0.000 E(NOE )=35.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6384.880 E(kin)=4753.013 temperature=327.087 | | Etotal =-11137.892 grad(E)=27.965 E(BOND)=1673.281 E(ANGL)=1344.617 | | E(DIHE)=2307.855 E(IMPR)=332.272 E(VDW )=553.914 E(ELEC)=-17396.986 | | E(HARM)=0.000 E(CDIH)=12.474 E(NCS )=0.000 E(NOE )=34.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6251.808 E(kin)=4771.005 temperature=328.325 | | Etotal =-11022.813 grad(E)=28.321 E(BOND)=1692.898 E(ANGL)=1369.058 | | E(DIHE)=2305.687 E(IMPR)=332.263 E(VDW )=506.582 E(ELEC)=-17272.235 | | E(HARM)=0.000 E(CDIH)=12.723 E(NCS )=0.000 E(NOE )=30.211 | | 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)=135.839 E(kin)=48.032 temperature=3.305 | | Etotal =116.449 grad(E)=0.243 E(BOND)=39.706 E(ANGL)=29.400 | | E(DIHE)=10.181 E(IMPR)=19.556 E(VDW )=22.043 E(ELEC)=79.129 | | E(HARM)=0.000 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=3.595 | | 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 589753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6474.269 E(kin)=4716.113 temperature=324.548 | | Etotal =-11190.382 grad(E)=28.119 E(BOND)=1709.714 E(ANGL)=1351.442 | | E(DIHE)=2290.642 E(IMPR)=302.280 E(VDW )=650.453 E(ELEC)=-17542.767 | | E(HARM)=0.000 E(CDIH)=16.540 E(NCS )=0.000 E(NOE )=31.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6436.155 E(kin)=4733.204 temperature=325.724 | | Etotal =-11169.359 grad(E)=28.096 E(BOND)=1679.928 E(ANGL)=1345.468 | | E(DIHE)=2302.823 E(IMPR)=314.182 E(VDW )=624.545 E(ELEC)=-17477.861 | | E(HARM)=0.000 E(CDIH)=10.197 E(NCS )=0.000 E(NOE )=31.359 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.146 E(kin)=27.035 temperature=1.860 | | Etotal =33.347 grad(E)=0.125 E(BOND)=37.853 E(ANGL)=26.105 | | E(DIHE)=9.190 E(IMPR)=13.529 E(VDW )=31.695 E(ELEC)=37.320 | | E(HARM)=0.000 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=2.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6343.981 E(kin)=4752.104 temperature=327.025 | | Etotal =-11096.086 grad(E)=28.208 E(BOND)=1686.413 E(ANGL)=1357.263 | | E(DIHE)=2304.255 E(IMPR)=323.223 E(VDW )=565.563 E(ELEC)=-17375.048 | | E(HARM)=0.000 E(CDIH)=11.460 E(NCS )=0.000 E(NOE )=30.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.402 E(kin)=43.315 temperature=2.981 | | Etotal =112.717 grad(E)=0.223 E(BOND)=39.329 E(ANGL)=30.200 | | E(DIHE)=9.803 E(IMPR)=19.091 E(VDW )=64.993 E(ELEC)=119.990 | | E(HARM)=0.000 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=3.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6538.252 E(kin)=4733.268 temperature=325.728 | | Etotal =-11271.520 grad(E)=27.886 E(BOND)=1723.106 E(ANGL)=1319.614 | | E(DIHE)=2287.670 E(IMPR)=302.799 E(VDW )=648.649 E(ELEC)=-17592.292 | | E(HARM)=0.000 E(CDIH)=7.650 E(NCS )=0.000 E(NOE )=31.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6519.864 E(kin)=4730.674 temperature=325.550 | | Etotal =-11250.538 grad(E)=28.004 E(BOND)=1677.088 E(ANGL)=1345.263 | | E(DIHE)=2288.761 E(IMPR)=300.064 E(VDW )=633.842 E(ELEC)=-17534.929 | | E(HARM)=0.000 E(CDIH)=12.087 E(NCS )=0.000 E(NOE )=27.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.547 E(kin)=25.701 temperature=1.769 | | Etotal =25.990 grad(E)=0.179 E(BOND)=34.612 E(ANGL)=22.946 | | E(DIHE)=5.568 E(IMPR)=11.114 E(VDW )=20.931 E(ELEC)=29.834 | | E(HARM)=0.000 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=3.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6402.609 E(kin)=4744.961 temperature=326.533 | | Etotal =-11147.570 grad(E)=28.140 E(BOND)=1683.305 E(ANGL)=1353.263 | | E(DIHE)=2299.091 E(IMPR)=315.503 E(VDW )=588.323 E(ELEC)=-17428.342 | | E(HARM)=0.000 E(CDIH)=11.669 E(NCS )=0.000 E(NOE )=29.618 | | 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 150 steps ----------------------- | E(kin)+E(total)=137.912 E(kin)=39.662 temperature=2.729 | | Etotal =118.306 grad(E)=0.231 E(BOND)=38.077 E(ANGL)=28.558 | | E(DIHE)=11.303 E(IMPR)=20.083 E(VDW )=63.230 E(ELEC)=124.802 | | E(HARM)=0.000 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=3.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6614.345 E(kin)=4756.663 temperature=327.338 | | Etotal =-11371.008 grad(E)=27.795 E(BOND)=1701.172 E(ANGL)=1280.508 | | E(DIHE)=2293.975 E(IMPR)=298.225 E(VDW )=665.654 E(ELEC)=-17651.139 | | E(HARM)=0.000 E(CDIH)=11.776 E(NCS )=0.000 E(NOE )=28.822 | | 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)=-6602.316 E(kin)=4732.893 temperature=325.703 | | Etotal =-11335.209 grad(E)=27.844 E(BOND)=1656.924 E(ANGL)=1328.644 | | E(DIHE)=2288.871 E(IMPR)=308.146 E(VDW )=656.937 E(ELEC)=-17611.988 | | E(HARM)=0.000 E(CDIH)=10.746 E(NCS )=0.000 E(NOE )=26.511 | | 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)=23.764 E(kin)=24.654 temperature=1.697 | | Etotal =23.640 grad(E)=0.109 E(BOND)=25.489 E(ANGL)=28.642 | | E(DIHE)=8.220 E(IMPR)=13.512 E(VDW )=15.945 E(ELEC)=27.502 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=3.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6452.536 E(kin)=4741.944 temperature=326.325 | | Etotal =-11194.480 grad(E)=28.066 E(BOND)=1676.709 E(ANGL)=1347.108 | | E(DIHE)=2296.536 E(IMPR)=313.664 E(VDW )=605.477 E(ELEC)=-17474.253 | | E(HARM)=0.000 E(CDIH)=11.438 E(NCS )=0.000 E(NOE )=28.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.932 E(kin)=36.865 temperature=2.537 | | Etotal =131.296 grad(E)=0.244 E(BOND)=37.152 E(ANGL)=30.502 | | E(DIHE)=11.502 E(IMPR)=18.929 E(VDW )=62.808 E(ELEC)=134.887 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=3.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.00013 -0.00694 -0.00474 ang. mom. [amu A/ps] : 1493.56329 -31445.25344-109224.30328 kin. ener. [Kcal/mol] : 0.02057 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/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)=-6878.663 E(kin)=4364.363 temperature=300.341 | | Etotal =-11243.026 grad(E)=27.943 E(BOND)=1672.833 E(ANGL)=1321.021 | | E(DIHE)=2293.975 E(IMPR)=414.034 E(VDW )=665.654 E(ELEC)=-17651.139 | | E(HARM)=0.000 E(CDIH)=11.776 E(NCS )=0.000 E(NOE )=28.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7339.512 E(kin)=4363.209 temperature=300.262 | | Etotal =-11702.721 grad(E)=26.871 E(BOND)=1612.089 E(ANGL)=1221.395 | | E(DIHE)=2307.707 E(IMPR)=277.567 E(VDW )=733.905 E(ELEC)=-17890.705 | | E(HARM)=0.000 E(CDIH)=10.662 E(NCS )=0.000 E(NOE )=24.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7152.543 E(kin)=4415.523 temperature=303.862 | | Etotal =-11568.065 grad(E)=27.107 E(BOND)=1590.165 E(ANGL)=1255.948 | | E(DIHE)=2312.167 E(IMPR)=302.522 E(VDW )=670.052 E(ELEC)=-17737.231 | | E(HARM)=0.000 E(CDIH)=10.220 E(NCS )=0.000 E(NOE )=28.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.515 E(kin)=33.661 temperature=2.316 | | Etotal =130.304 grad(E)=0.265 E(BOND)=29.543 E(ANGL)=26.783 | | E(DIHE)=6.585 E(IMPR)=25.639 E(VDW )=24.819 E(ELEC)=89.139 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=1.828 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7343.807 E(kin)=4329.855 temperature=297.967 | | Etotal =-11673.663 grad(E)=27.005 E(BOND)=1603.734 E(ANGL)=1275.281 | | E(DIHE)=2281.526 E(IMPR)=266.593 E(VDW )=768.585 E(ELEC)=-17915.615 | | E(HARM)=0.000 E(CDIH)=12.089 E(NCS )=0.000 E(NOE )=34.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7359.655 E(kin)=4358.891 temperature=299.965 | | Etotal =-11718.546 grad(E)=26.815 E(BOND)=1580.722 E(ANGL)=1261.621 | | E(DIHE)=2299.082 E(IMPR)=273.669 E(VDW )=731.556 E(ELEC)=-17909.637 | | E(HARM)=0.000 E(CDIH)=10.841 E(NCS )=0.000 E(NOE )=33.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.424 E(kin)=27.911 temperature=1.921 | | Etotal =29.663 grad(E)=0.182 E(BOND)=29.903 E(ANGL)=22.295 | | E(DIHE)=7.105 E(IMPR)=8.440 E(VDW )=26.939 E(ELEC)=37.468 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=3.772 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7256.099 E(kin)=4387.207 temperature=301.914 | | Etotal =-11643.306 grad(E)=26.961 E(BOND)=1585.443 E(ANGL)=1258.784 | | E(DIHE)=2305.624 E(IMPR)=288.096 E(VDW )=700.804 E(ELEC)=-17823.434 | | E(HARM)=0.000 E(CDIH)=10.530 E(NCS )=0.000 E(NOE )=30.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.790 E(kin)=41.927 temperature=2.885 | | Etotal =120.791 grad(E)=0.270 E(BOND)=30.096 E(ANGL)=24.804 | | E(DIHE)=9.472 E(IMPR)=23.925 E(VDW )=40.206 E(ELEC)=110.026 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=4.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7457.136 E(kin)=4352.493 temperature=299.525 | | Etotal =-11809.629 grad(E)=26.478 E(BOND)=1555.273 E(ANGL)=1219.084 | | E(DIHE)=2300.892 E(IMPR)=273.419 E(VDW )=747.663 E(ELEC)=-17952.867 | | E(HARM)=0.000 E(CDIH)=16.956 E(NCS )=0.000 E(NOE )=29.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7433.160 E(kin)=4373.296 temperature=300.956 | | Etotal =-11806.456 grad(E)=26.697 E(BOND)=1573.273 E(ANGL)=1250.002 | | E(DIHE)=2289.185 E(IMPR)=280.067 E(VDW )=741.868 E(ELEC)=-17978.052 | | E(HARM)=0.000 E(CDIH)=9.732 E(NCS )=0.000 E(NOE )=27.470 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.119 E(kin)=27.838 temperature=1.916 | | Etotal =43.268 grad(E)=0.147 E(BOND)=29.608 E(ANGL)=32.212 | | E(DIHE)=8.037 E(IMPR)=11.570 E(VDW )=23.757 E(ELEC)=33.648 | | E(HARM)=0.000 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=4.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7315.119 E(kin)=4382.570 temperature=301.594 | | Etotal =-11697.689 grad(E)=26.873 E(BOND)=1581.386 E(ANGL)=1255.857 | | E(DIHE)=2300.145 E(IMPR)=285.419 E(VDW )=714.492 E(ELEC)=-17874.973 | | E(HARM)=0.000 E(CDIH)=10.264 E(NCS )=0.000 E(NOE )=29.721 | | 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 150 steps ----------------------- | E(kin)+E(total)=148.782 E(kin)=38.383 temperature=2.641 | | Etotal =127.539 grad(E)=0.267 E(BOND)=30.479 E(ANGL)=27.806 | | E(DIHE)=11.891 E(IMPR)=20.990 E(VDW )=40.504 E(ELEC)=117.305 | | E(HARM)=0.000 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=4.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7526.332 E(kin)=4405.386 temperature=303.165 | | Etotal =-11931.718 grad(E)=26.333 E(BOND)=1548.708 E(ANGL)=1227.437 | | E(DIHE)=2324.182 E(IMPR)=281.358 E(VDW )=613.171 E(ELEC)=-17963.317 | | E(HARM)=0.000 E(CDIH)=10.613 E(NCS )=0.000 E(NOE )=26.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7455.006 E(kin)=4369.691 temperature=300.708 | | Etotal =-11824.696 grad(E)=26.641 E(BOND)=1565.143 E(ANGL)=1243.937 | | E(DIHE)=2308.928 E(IMPR)=279.685 E(VDW )=677.242 E(ELEC)=-17934.255 | | E(HARM)=0.000 E(CDIH)=9.685 E(NCS )=0.000 E(NOE )=24.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.322 E(kin)=26.536 temperature=1.826 | | Etotal =50.501 grad(E)=0.157 E(BOND)=26.149 E(ANGL)=20.659 | | E(DIHE)=8.310 E(IMPR)=9.106 E(VDW )=58.279 E(ELEC)=24.907 | | E(HARM)=0.000 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=2.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7350.091 E(kin)=4379.350 temperature=301.373 | | Etotal =-11729.441 grad(E)=26.815 E(BOND)=1577.325 E(ANGL)=1252.877 | | E(DIHE)=2302.341 E(IMPR)=283.986 E(VDW )=705.179 E(ELEC)=-17889.794 | | E(HARM)=0.000 E(CDIH)=10.119 E(NCS )=0.000 E(NOE )=28.525 | | 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 200 steps ----------------------- | E(kin)+E(total)=143.467 E(kin)=36.222 temperature=2.493 | | Etotal =125.943 grad(E)=0.264 E(BOND)=30.284 E(ANGL)=26.706 | | E(DIHE)=11.738 E(IMPR)=18.903 E(VDW )=48.370 E(ELEC)=105.520 | | E(HARM)=0.000 E(CDIH)=3.093 E(NCS )=0.000 E(NOE )=4.575 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.02916 0.03439 0.04736 ang. mom. [amu A/ps] : 38657.78474 -19914.29385-219667.16568 kin. ener. [Kcal/mol] : 1.24558 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/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)=-7897.306 E(kin)=3927.929 temperature=270.308 | | Etotal =-11825.234 grad(E)=26.664 E(BOND)=1524.965 E(ANGL)=1268.996 | | E(DIHE)=2324.182 E(IMPR)=370.027 E(VDW )=613.171 E(ELEC)=-17963.317 | | E(HARM)=0.000 E(CDIH)=10.613 E(NCS )=0.000 E(NOE )=26.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8153.048 E(kin)=4050.291 temperature=278.728 | | Etotal =-12203.340 grad(E)=26.060 E(BOND)=1531.656 E(ANGL)=1145.092 | | E(DIHE)=2297.523 E(IMPR)=265.575 E(VDW )=750.069 E(ELEC)=-18244.095 | | E(HARM)=0.000 E(CDIH)=14.757 E(NCS )=0.000 E(NOE )=36.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8003.180 E(kin)=4030.131 temperature=277.341 | | Etotal =-12033.311 grad(E)=26.328 E(BOND)=1521.152 E(ANGL)=1211.143 | | E(DIHE)=2316.353 E(IMPR)=280.064 E(VDW )=651.992 E(ELEC)=-18055.379 | | E(HARM)=0.000 E(CDIH)=10.703 E(NCS )=0.000 E(NOE )=30.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.475 E(kin)=31.061 temperature=2.138 | | Etotal =90.355 grad(E)=0.222 E(BOND)=29.293 E(ANGL)=30.301 | | E(DIHE)=9.049 E(IMPR)=17.849 E(VDW )=56.594 E(ELEC)=91.126 | | E(HARM)=0.000 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=2.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8324.858 E(kin)=4027.051 temperature=277.129 | | Etotal =-12351.908 grad(E)=25.717 E(BOND)=1487.116 E(ANGL)=1159.565 | | E(DIHE)=2289.242 E(IMPR)=251.229 E(VDW )=768.179 E(ELEC)=-18350.423 | | E(HARM)=0.000 E(CDIH)=7.864 E(NCS )=0.000 E(NOE )=35.321 | | 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)=-8263.701 E(kin)=4016.221 temperature=276.383 | | Etotal =-12279.922 grad(E)=25.947 E(BOND)=1495.698 E(ANGL)=1163.601 | | E(DIHE)=2296.220 E(IMPR)=267.059 E(VDW )=779.389 E(ELEC)=-18324.554 | | E(HARM)=0.000 E(CDIH)=9.923 E(NCS )=0.000 E(NOE )=32.742 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.226 E(kin)=27.769 temperature=1.911 | | Etotal =38.527 grad(E)=0.189 E(BOND)=28.661 E(ANGL)=18.720 | | E(DIHE)=5.152 E(IMPR)=12.445 E(VDW )=16.589 E(ELEC)=37.366 | | E(HARM)=0.000 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=3.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8133.441 E(kin)=4023.176 temperature=276.862 | | Etotal =-12156.617 grad(E)=26.137 E(BOND)=1508.425 E(ANGL)=1187.372 | | E(DIHE)=2306.286 E(IMPR)=273.561 E(VDW )=715.690 E(ELEC)=-18189.966 | | E(HARM)=0.000 E(CDIH)=10.313 E(NCS )=0.000 E(NOE )=31.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.416 E(kin)=30.271 temperature=2.083 | | Etotal =141.522 grad(E)=0.281 E(BOND)=31.651 E(ANGL)=34.631 | | E(DIHE)=12.472 E(IMPR)=16.704 E(VDW )=76.135 E(ELEC)=151.538 | | E(HARM)=0.000 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=2.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8396.526 E(kin)=4019.479 temperature=276.608 | | Etotal =-12416.005 grad(E)=25.677 E(BOND)=1506.607 E(ANGL)=1133.293 | | E(DIHE)=2283.274 E(IMPR)=263.033 E(VDW )=808.195 E(ELEC)=-18455.604 | | E(HARM)=0.000 E(CDIH)=15.233 E(NCS )=0.000 E(NOE )=29.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8369.129 E(kin)=4004.815 temperature=275.599 | | Etotal =-12373.944 grad(E)=25.796 E(BOND)=1487.731 E(ANGL)=1146.057 | | E(DIHE)=2288.684 E(IMPR)=260.131 E(VDW )=805.303 E(ELEC)=-18399.204 | | E(HARM)=0.000 E(CDIH)=8.717 E(NCS )=0.000 E(NOE )=28.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.111 E(kin)=22.209 temperature=1.528 | | Etotal =24.723 grad(E)=0.162 E(BOND)=32.320 E(ANGL)=23.128 | | E(DIHE)=7.408 E(IMPR)=10.727 E(VDW )=32.781 E(ELEC)=38.712 | | E(HARM)=0.000 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=2.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8212.003 E(kin)=4017.056 temperature=276.441 | | Etotal =-12229.059 grad(E)=26.023 E(BOND)=1501.527 E(ANGL)=1173.601 | | E(DIHE)=2300.419 E(IMPR)=269.085 E(VDW )=745.561 E(ELEC)=-18259.712 | | E(HARM)=0.000 E(CDIH)=9.781 E(NCS )=0.000 E(NOE )=30.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.314 E(kin)=29.159 temperature=2.007 | | Etotal =155.087 grad(E)=0.295 E(BOND)=33.335 E(ANGL)=36.840 | | E(DIHE)=13.815 E(IMPR)=16.262 E(VDW )=77.506 E(ELEC)=159.805 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=3.215 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 601079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8409.671 E(kin)=4016.016 temperature=276.369 | | Etotal =-12425.687 grad(E)=25.812 E(BOND)=1547.700 E(ANGL)=1161.891 | | E(DIHE)=2295.971 E(IMPR)=236.397 E(VDW )=845.123 E(ELEC)=-18549.364 | | E(HARM)=0.000 E(CDIH)=14.339 E(NCS )=0.000 E(NOE )=22.255 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8397.784 E(kin)=3998.005 temperature=275.130 | | Etotal =-12395.790 grad(E)=25.741 E(BOND)=1488.264 E(ANGL)=1134.880 | | E(DIHE)=2292.500 E(IMPR)=257.537 E(VDW )=811.567 E(ELEC)=-18415.409 | | E(HARM)=0.000 E(CDIH)=9.040 E(NCS )=0.000 E(NOE )=25.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.764 E(kin)=26.198 temperature=1.803 | | Etotal =30.867 grad(E)=0.176 E(BOND)=29.741 E(ANGL)=28.657 | | E(DIHE)=5.885 E(IMPR)=11.103 E(VDW )=16.654 E(ELEC)=50.328 | | E(HARM)=0.000 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=4.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8258.449 E(kin)=4012.293 temperature=276.113 | | Etotal =-12270.742 grad(E)=25.953 E(BOND)=1498.211 E(ANGL)=1163.921 | | E(DIHE)=2298.439 E(IMPR)=266.198 E(VDW )=762.063 E(ELEC)=-18298.636 | | E(HARM)=0.000 E(CDIH)=9.595 E(NCS )=0.000 E(NOE )=29.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.231 E(kin)=29.619 temperature=2.038 | | Etotal =153.263 grad(E)=0.297 E(BOND)=32.977 E(ANGL)=38.785 | | E(DIHE)=12.789 E(IMPR)=15.942 E(VDW )=73.427 E(ELEC)=155.987 | | E(HARM)=0.000 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=4.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : -0.00757 -0.03102 0.03740 ang. mom. [amu A/ps] : -24102.17563-236152.83713-177499.38799 kin. ener. [Kcal/mol] : 0.70442 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/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)=-8705.643 E(kin)=3631.475 temperature=249.906 | | Etotal =-12337.118 grad(E)=26.200 E(BOND)=1522.698 E(ANGL)=1202.612 | | E(DIHE)=2295.971 E(IMPR)=309.248 E(VDW )=845.123 E(ELEC)=-18549.364 | | E(HARM)=0.000 E(CDIH)=14.339 E(NCS )=0.000 E(NOE )=22.255 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 602797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9107.487 E(kin)=3652.188 temperature=251.332 | | Etotal =-12759.675 grad(E)=24.896 E(BOND)=1454.189 E(ANGL)=1039.994 | | E(DIHE)=2296.660 E(IMPR)=248.477 E(VDW )=860.838 E(ELEC)=-18694.290 | | E(HARM)=0.000 E(CDIH)=9.866 E(NCS )=0.000 E(NOE )=24.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8939.403 E(kin)=3681.733 temperature=253.365 | | Etotal =-12621.137 grad(E)=25.311 E(BOND)=1444.403 E(ANGL)=1093.935 | | E(DIHE)=2290.673 E(IMPR)=257.700 E(VDW )=856.054 E(ELEC)=-18598.203 | | E(HARM)=0.000 E(CDIH)=8.969 E(NCS )=0.000 E(NOE )=25.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.384 E(kin)=31.112 temperature=2.141 | | Etotal =112.130 grad(E)=0.367 E(BOND)=34.188 E(ANGL)=39.924 | | E(DIHE)=7.574 E(IMPR)=14.689 E(VDW )=13.884 E(ELEC)=54.849 | | E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=3.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9147.597 E(kin)=3624.320 temperature=249.414 | | Etotal =-12771.917 grad(E)=24.851 E(BOND)=1460.047 E(ANGL)=1082.307 | | E(DIHE)=2291.119 E(IMPR)=240.894 E(VDW )=788.712 E(ELEC)=-18679.894 | | E(HARM)=0.000 E(CDIH)=7.794 E(NCS )=0.000 E(NOE )=37.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9107.581 E(kin)=3637.143 temperature=250.297 | | Etotal =-12744.723 grad(E)=25.028 E(BOND)=1425.106 E(ANGL)=1079.505 | | E(DIHE)=2296.971 E(IMPR)=245.841 E(VDW )=828.914 E(ELEC)=-18660.713 | | E(HARM)=0.000 E(CDIH)=8.620 E(NCS )=0.000 E(NOE )=31.032 | | 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)=21.515 E(kin)=23.607 temperature=1.625 | | Etotal =33.670 grad(E)=0.226 E(BOND)=28.483 E(ANGL)=22.314 | | E(DIHE)=4.792 E(IMPR)=9.678 E(VDW )=45.925 E(ELEC)=30.528 | | E(HARM)=0.000 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=4.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9023.492 E(kin)=3659.438 temperature=251.831 | | Etotal =-12682.930 grad(E)=25.170 E(BOND)=1434.754 E(ANGL)=1086.720 | | E(DIHE)=2293.822 E(IMPR)=251.771 E(VDW )=842.484 E(ELEC)=-18629.458 | | E(HARM)=0.000 E(CDIH)=8.795 E(NCS )=0.000 E(NOE )=28.182 | | 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 100 steps ----------------------- | E(kin)+E(total)=122.123 E(kin)=35.492 temperature=2.442 | | Etotal =103.305 grad(E)=0.336 E(BOND)=32.911 E(ANGL)=33.136 | | E(DIHE)=7.077 E(IMPR)=13.779 E(VDW )=36.539 E(ELEC)=54.287 | | E(HARM)=0.000 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=5.064 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9209.656 E(kin)=3677.328 temperature=253.062 | | Etotal =-12886.984 grad(E)=24.482 E(BOND)=1419.081 E(ANGL)=1050.900 | | E(DIHE)=2287.536 E(IMPR)=257.874 E(VDW )=867.783 E(ELEC)=-18819.021 | | E(HARM)=0.000 E(CDIH)=11.110 E(NCS )=0.000 E(NOE )=37.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9171.205 E(kin)=3641.460 temperature=250.594 | | Etotal =-12812.665 grad(E)=24.900 E(BOND)=1420.244 E(ANGL)=1067.572 | | E(DIHE)=2299.989 E(IMPR)=250.673 E(VDW )=818.060 E(ELEC)=-18710.809 | | E(HARM)=0.000 E(CDIH)=10.717 E(NCS )=0.000 E(NOE )=30.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.676 E(kin)=22.514 temperature=1.549 | | Etotal =31.222 grad(E)=0.217 E(BOND)=25.678 E(ANGL)=22.324 | | E(DIHE)=5.729 E(IMPR)=9.840 E(VDW )=22.522 E(ELEC)=51.433 | | E(HARM)=0.000 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=5.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9072.730 E(kin)=3653.446 temperature=251.418 | | Etotal =-12726.175 grad(E)=25.080 E(BOND)=1429.918 E(ANGL)=1080.337 | | E(DIHE)=2295.878 E(IMPR)=251.405 E(VDW )=834.343 E(ELEC)=-18656.575 | | E(HARM)=0.000 E(CDIH)=9.435 E(NCS )=0.000 E(NOE )=29.084 | | 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 150 steps ----------------------- | E(kin)+E(total)=122.149 E(kin)=32.872 temperature=2.262 | | Etotal =105.735 grad(E)=0.327 E(BOND)=31.443 E(ANGL)=31.298 | | E(DIHE)=7.265 E(IMPR)=12.614 E(VDW )=34.521 E(ELEC)=65.705 | | E(HARM)=0.000 E(CDIH)=2.497 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 | ------------------------------------------------------------------------------- NBONDS: found 603876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9248.052 E(kin)=3576.756 temperature=246.141 | | Etotal =-12824.808 grad(E)=24.997 E(BOND)=1428.339 E(ANGL)=1086.587 | | E(DIHE)=2301.423 E(IMPR)=244.985 E(VDW )=853.105 E(ELEC)=-18773.354 | | E(HARM)=0.000 E(CDIH)=10.325 E(NCS )=0.000 E(NOE )=23.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9251.445 E(kin)=3635.934 temperature=250.213 | | Etotal =-12887.379 grad(E)=24.780 E(BOND)=1415.933 E(ANGL)=1068.291 | | E(DIHE)=2297.856 E(IMPR)=246.273 E(VDW )=865.400 E(ELEC)=-18820.528 | | E(HARM)=0.000 E(CDIH)=9.917 E(NCS )=0.000 E(NOE )=29.480 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.416 E(kin)=26.304 temperature=1.810 | | Etotal =27.145 grad(E)=0.267 E(BOND)=31.743 E(ANGL)=21.203 | | E(DIHE)=8.347 E(IMPR)=7.229 E(VDW )=9.761 E(ELEC)=18.364 | | E(HARM)=0.000 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=5.748 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9117.409 E(kin)=3649.068 temperature=251.117 | | Etotal =-12766.476 grad(E)=25.005 E(BOND)=1426.421 E(ANGL)=1077.326 | | E(DIHE)=2296.372 E(IMPR)=250.122 E(VDW )=842.107 E(ELEC)=-18697.563 | | E(HARM)=0.000 E(CDIH)=9.556 E(NCS )=0.000 E(NOE )=29.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.295 E(kin)=32.263 temperature=2.220 | | Etotal =115.938 grad(E)=0.339 E(BOND)=32.095 E(ANGL)=29.568 | | E(DIHE)=7.598 E(IMPR)=11.719 E(VDW )=33.143 E(ELEC)=91.446 | | E(HARM)=0.000 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=5.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : -0.01257 -0.00610 -0.00814 ang. mom. [amu A/ps] : 121776.30403 -45762.59401-133486.63221 kin. ener. [Kcal/mol] : 0.07621 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/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)=-9449.395 E(kin)=3281.191 temperature=225.801 | | Etotal =-12730.586 grad(E)=25.619 E(BOND)=1404.876 E(ANGL)=1126.025 | | E(DIHE)=2301.423 E(IMPR)=323.232 E(VDW )=853.105 E(ELEC)=-18773.354 | | E(HARM)=0.000 E(CDIH)=10.325 E(NCS )=0.000 E(NOE )=23.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9884.967 E(kin)=3320.032 temperature=228.474 | | Etotal =-13204.999 grad(E)=23.878 E(BOND)=1327.078 E(ANGL)=997.435 | | E(DIHE)=2295.213 E(IMPR)=228.656 E(VDW )=852.739 E(ELEC)=-18945.328 | | E(HARM)=0.000 E(CDIH)=9.620 E(NCS )=0.000 E(NOE )=29.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9723.962 E(kin)=3322.851 temperature=228.668 | | Etotal =-13046.813 grad(E)=24.421 E(BOND)=1353.695 E(ANGL)=1026.433 | | E(DIHE)=2303.995 E(IMPR)=251.159 E(VDW )=855.013 E(ELEC)=-18870.404 | | E(HARM)=0.000 E(CDIH)=7.330 E(NCS )=0.000 E(NOE )=25.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.761 E(kin)=35.471 temperature=2.441 | | Etotal =106.494 grad(E)=0.397 E(BOND)=28.757 E(ANGL)=28.763 | | E(DIHE)=7.720 E(IMPR)=15.606 E(VDW )=11.167 E(ELEC)=58.162 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=2.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10034.463 E(kin)=3283.185 temperature=225.938 | | Etotal =-13317.649 grad(E)=23.792 E(BOND)=1336.529 E(ANGL)=992.977 | | E(DIHE)=2282.856 E(IMPR)=231.423 E(VDW )=897.271 E(ELEC)=-19092.739 | | E(HARM)=0.000 E(CDIH)=8.093 E(NCS )=0.000 E(NOE )=25.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9993.904 E(kin)=3287.120 temperature=226.209 | | Etotal =-13281.024 grad(E)=23.940 E(BOND)=1324.224 E(ANGL)=978.732 | | E(DIHE)=2290.654 E(IMPR)=225.200 E(VDW )=867.370 E(ELEC)=-19000.272 | | E(HARM)=0.000 E(CDIH)=7.853 E(NCS )=0.000 E(NOE )=25.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.084 E(kin)=30.304 temperature=2.085 | | Etotal =34.913 grad(E)=0.258 E(BOND)=21.201 E(ANGL)=17.675 | | E(DIHE)=7.968 E(IMPR)=7.297 E(VDW )=41.318 E(ELEC)=54.293 | | E(HARM)=0.000 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=2.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9858.933 E(kin)=3304.986 temperature=227.439 | | Etotal =-13163.918 grad(E)=24.180 E(BOND)=1338.959 E(ANGL)=1002.582 | | E(DIHE)=2297.324 E(IMPR)=238.179 E(VDW )=861.191 E(ELEC)=-18935.338 | | E(HARM)=0.000 E(CDIH)=7.591 E(NCS )=0.000 E(NOE )=25.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.363 E(kin)=37.516 temperature=2.582 | | Etotal =141.399 grad(E)=0.412 E(BOND)=29.246 E(ANGL)=33.745 | | E(DIHE)=10.298 E(IMPR)=17.800 E(VDW )=30.889 E(ELEC)=85.917 | | E(HARM)=0.000 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=2.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10106.917 E(kin)=3323.195 temperature=228.692 | | Etotal =-13430.111 grad(E)=23.480 E(BOND)=1320.152 E(ANGL)=925.097 | | E(DIHE)=2285.948 E(IMPR)=224.576 E(VDW )=1004.192 E(ELEC)=-19229.230 | | E(HARM)=0.000 E(CDIH)=7.473 E(NCS )=0.000 E(NOE )=31.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10080.417 E(kin)=3278.977 temperature=225.649 | | Etotal =-13359.393 grad(E)=23.810 E(BOND)=1318.816 E(ANGL)=980.615 | | E(DIHE)=2287.621 E(IMPR)=226.171 E(VDW )=929.675 E(ELEC)=-19139.404 | | E(HARM)=0.000 E(CDIH)=7.177 E(NCS )=0.000 E(NOE )=29.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.330 E(kin)=21.946 temperature=1.510 | | Etotal =32.380 grad(E)=0.204 E(BOND)=15.538 E(ANGL)=26.086 | | E(DIHE)=5.182 E(IMPR)=7.153 E(VDW )=34.019 E(ELEC)=41.497 | | E(HARM)=0.000 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=2.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9932.761 E(kin)=3296.316 temperature=226.842 | | Etotal =-13229.077 grad(E)=24.057 E(BOND)=1332.245 E(ANGL)=995.260 | | E(DIHE)=2294.090 E(IMPR)=234.177 E(VDW )=884.019 E(ELEC)=-19003.360 | | E(HARM)=0.000 E(CDIH)=7.453 E(NCS )=0.000 E(NOE )=27.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.763 E(kin)=35.344 temperature=2.432 | | Etotal =148.895 grad(E)=0.397 E(BOND)=27.219 E(ANGL)=33.063 | | E(DIHE)=10.028 E(IMPR)=16.135 E(VDW )=45.432 E(ELEC)=121.446 | | E(HARM)=0.000 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=3.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10220.692 E(kin)=3233.018 temperature=222.486 | | Etotal =-13453.710 grad(E)=23.793 E(BOND)=1328.213 E(ANGL)=986.638 | | E(DIHE)=2276.141 E(IMPR)=232.623 E(VDW )=981.080 E(ELEC)=-19297.195 | | E(HARM)=0.000 E(CDIH)=6.586 E(NCS )=0.000 E(NOE )=32.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10183.214 E(kin)=3282.137 temperature=225.866 | | Etotal =-13465.351 grad(E)=23.623 E(BOND)=1310.313 E(ANGL)=963.019 | | E(DIHE)=2275.454 E(IMPR)=227.134 E(VDW )=1000.842 E(ELEC)=-19277.120 | | E(HARM)=0.000 E(CDIH)=8.006 E(NCS )=0.000 E(NOE )=27.003 | | 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)=40.631 E(kin)=23.792 temperature=1.637 | | Etotal =40.885 grad(E)=0.281 E(BOND)=17.836 E(ANGL)=21.870 | | E(DIHE)=4.916 E(IMPR)=7.774 E(VDW )=16.314 E(ELEC)=29.080 | | E(HARM)=0.000 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=3.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9995.374 E(kin)=3292.771 temperature=226.598 | | Etotal =-13288.145 grad(E)=23.949 E(BOND)=1326.762 E(ANGL)=987.199 | | E(DIHE)=2289.431 E(IMPR)=232.416 E(VDW )=913.225 E(ELEC)=-19071.800 | | E(HARM)=0.000 E(CDIH)=7.591 E(NCS )=0.000 E(NOE )=27.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=184.511 E(kin)=33.408 temperature=2.299 | | Etotal =165.869 grad(E)=0.416 E(BOND)=26.933 E(ANGL)=33.680 | | E(DIHE)=12.107 E(IMPR)=14.821 E(VDW )=64.602 E(ELEC)=159.140 | | E(HARM)=0.000 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=3.327 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.00991 0.00025 0.00818 ang. mom. [amu A/ps] : 16973.38008 33001.08439 -70045.39922 kin. ener. [Kcal/mol] : 0.04812 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/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)=-10540.711 E(kin)=2883.565 temperature=198.438 | | Etotal =-13424.276 grad(E)=23.922 E(BOND)=1306.242 E(ANGL)=1022.496 | | E(DIHE)=2276.141 E(IMPR)=248.171 E(VDW )=981.080 E(ELEC)=-19297.195 | | E(HARM)=0.000 E(CDIH)=6.586 E(NCS )=0.000 E(NOE )=32.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10891.564 E(kin)=2893.205 temperature=199.101 | | Etotal =-13784.770 grad(E)=23.269 E(BOND)=1297.171 E(ANGL)=893.476 | | E(DIHE)=2277.887 E(IMPR)=225.599 E(VDW )=1069.186 E(ELEC)=-19581.520 | | E(HARM)=0.000 E(CDIH)=9.031 E(NCS )=0.000 E(NOE )=24.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10736.653 E(kin)=2949.595 temperature=202.982 | | Etotal =-13686.248 grad(E)=23.167 E(BOND)=1272.656 E(ANGL)=919.233 | | E(DIHE)=2277.927 E(IMPR)=223.368 E(VDW )=1024.699 E(ELEC)=-19434.939 | | E(HARM)=0.000 E(CDIH)=6.687 E(NCS )=0.000 E(NOE )=24.120 | | 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)=113.352 E(kin)=24.290 temperature=1.672 | | Etotal =105.935 grad(E)=0.366 E(BOND)=19.731 E(ANGL)=40.282 | | E(DIHE)=5.216 E(IMPR)=10.864 E(VDW )=27.614 E(ELEC)=87.867 | | E(HARM)=0.000 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=2.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10935.400 E(kin)=2934.689 temperature=201.956 | | Etotal =-13870.089 grad(E)=22.483 E(BOND)=1253.799 E(ANGL)=909.620 | | E(DIHE)=2264.154 E(IMPR)=198.816 E(VDW )=1027.823 E(ELEC)=-19562.291 | | E(HARM)=0.000 E(CDIH)=7.261 E(NCS )=0.000 E(NOE )=30.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10914.134 E(kin)=2911.640 temperature=200.370 | | Etotal =-13825.773 grad(E)=22.856 E(BOND)=1253.562 E(ANGL)=895.732 | | E(DIHE)=2275.487 E(IMPR)=213.814 E(VDW )=1041.469 E(ELEC)=-19540.092 | | E(HARM)=0.000 E(CDIH)=6.740 E(NCS )=0.000 E(NOE )=27.514 | | 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)=10.740 E(kin)=17.499 temperature=1.204 | | Etotal =19.976 grad(E)=0.219 E(BOND)=20.661 E(ANGL)=16.344 | | E(DIHE)=4.754 E(IMPR)=9.459 E(VDW )=15.691 E(ELEC)=17.836 | | E(HARM)=0.000 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=3.361 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10825.393 E(kin)=2930.617 temperature=201.676 | | Etotal =-13756.010 grad(E)=23.012 E(BOND)=1263.109 E(ANGL)=907.482 | | E(DIHE)=2276.707 E(IMPR)=218.591 E(VDW )=1033.084 E(ELEC)=-19487.515 | | E(HARM)=0.000 E(CDIH)=6.714 E(NCS )=0.000 E(NOE )=25.817 | | 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 100 steps ----------------------- | E(kin)+E(total)=119.820 E(kin)=28.430 temperature=1.956 | | Etotal =103.332 grad(E)=0.339 E(BOND)=22.344 E(ANGL)=32.908 | | E(DIHE)=5.137 E(IMPR)=11.251 E(VDW )=23.973 E(ELEC)=82.363 | | E(HARM)=0.000 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=3.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10995.351 E(kin)=2927.255 temperature=201.444 | | Etotal =-13922.606 grad(E)=22.528 E(BOND)=1268.055 E(ANGL)=884.898 | | E(DIHE)=2285.678 E(IMPR)=210.030 E(VDW )=1123.040 E(ELEC)=-19729.548 | | E(HARM)=0.000 E(CDIH)=7.733 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)=-10972.444 E(kin)=2913.768 temperature=200.516 | | Etotal =-13886.212 grad(E)=22.675 E(BOND)=1242.065 E(ANGL)=889.913 | | E(DIHE)=2278.838 E(IMPR)=210.461 E(VDW )=1045.431 E(ELEC)=-19586.428 | | E(HARM)=0.000 E(CDIH)=8.097 E(NCS )=0.000 E(NOE )=25.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.467 E(kin)=11.879 temperature=0.817 | | Etotal =19.894 grad(E)=0.127 E(BOND)=20.789 E(ANGL)=16.895 | | E(DIHE)=7.234 E(IMPR)=8.127 E(VDW )=41.105 E(ELEC)=60.151 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=4.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10874.410 E(kin)=2925.001 temperature=201.289 | | Etotal =-13799.411 grad(E)=22.899 E(BOND)=1256.094 E(ANGL)=901.626 | | E(DIHE)=2277.418 E(IMPR)=215.881 E(VDW )=1037.200 E(ELEC)=-19520.486 | | E(HARM)=0.000 E(CDIH)=7.175 E(NCS )=0.000 E(NOE )=25.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.376 E(kin)=25.475 temperature=1.753 | | Etotal =104.964 grad(E)=0.328 E(BOND)=23.985 E(ANGL)=29.761 | | E(DIHE)=6.004 E(IMPR)=11.004 E(VDW )=31.308 E(ELEC)=88.897 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=3.701 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 612728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11020.521 E(kin)=2893.661 temperature=199.133 | | Etotal =-13914.182 grad(E)=22.779 E(BOND)=1272.270 E(ANGL)=900.895 | | E(DIHE)=2271.741 E(IMPR)=216.028 E(VDW )=1025.532 E(ELEC)=-19635.734 | | E(HARM)=0.000 E(CDIH)=8.413 E(NCS )=0.000 E(NOE )=26.672 | | 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)=-11004.625 E(kin)=2908.808 temperature=200.175 | | Etotal =-13913.433 grad(E)=22.607 E(BOND)=1250.441 E(ANGL)=892.848 | | E(DIHE)=2278.905 E(IMPR)=204.697 E(VDW )=1056.992 E(ELEC)=-19632.622 | | E(HARM)=0.000 E(CDIH)=7.182 E(NCS )=0.000 E(NOE )=28.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.740 E(kin)=14.252 temperature=0.981 | | Etotal =16.104 grad(E)=0.157 E(BOND)=25.050 E(ANGL)=10.917 | | E(DIHE)=6.298 E(IMPR)=5.042 E(VDW )=30.452 E(ELEC)=32.834 | | E(HARM)=0.000 E(CDIH)=1.430 E(NCS )=0.000 E(NOE )=2.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10906.964 E(kin)=2920.953 temperature=201.011 | | Etotal =-13827.916 grad(E)=22.826 E(BOND)=1254.681 E(ANGL)=899.432 | | E(DIHE)=2277.790 E(IMPR)=213.085 E(VDW )=1042.148 E(ELEC)=-19548.520 | | E(HARM)=0.000 E(CDIH)=7.177 E(NCS )=0.000 E(NOE )=26.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.568 E(kin)=24.221 temperature=1.667 | | Etotal =103.758 grad(E)=0.321 E(BOND)=24.379 E(ANGL)=26.618 | | E(DIHE)=6.113 E(IMPR)=10.983 E(VDW )=32.256 E(ELEC)=92.489 | | E(HARM)=0.000 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=3.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.00751 0.02758 -0.02045 ang. mom. [amu A/ps] : -17714.44635 37649.05658 104959.09498 kin. ener. [Kcal/mol] : 0.35983 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/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)=-11369.529 E(kin)=2522.878 temperature=173.616 | | Etotal =-13892.407 grad(E)=22.857 E(BOND)=1254.590 E(ANGL)=933.475 | | E(DIHE)=2271.741 E(IMPR)=222.903 E(VDW )=1025.532 E(ELEC)=-19635.734 | | E(HARM)=0.000 E(CDIH)=8.413 E(NCS )=0.000 E(NOE )=26.672 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11707.745 E(kin)=2542.875 temperature=174.993 | | Etotal =-14250.619 grad(E)=21.468 E(BOND)=1215.556 E(ANGL)=818.708 | | E(DIHE)=2274.476 E(IMPR)=195.247 E(VDW )=1007.139 E(ELEC)=-19798.751 | | E(HARM)=0.000 E(CDIH)=9.769 E(NCS )=0.000 E(NOE )=27.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11593.375 E(kin)=2583.689 temperature=177.801 | | Etotal =-14177.064 grad(E)=21.880 E(BOND)=1193.106 E(ANGL)=846.433 | | E(DIHE)=2266.538 E(IMPR)=201.275 E(VDW )=1011.297 E(ELEC)=-19728.556 | | E(HARM)=0.000 E(CDIH)=5.632 E(NCS )=0.000 E(NOE )=27.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.236 E(kin)=35.416 temperature=2.437 | | Etotal =86.250 grad(E)=0.283 E(BOND)=32.788 E(ANGL)=26.241 | | E(DIHE)=4.102 E(IMPR)=9.075 E(VDW )=17.482 E(ELEC)=62.044 | | E(HARM)=0.000 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=2.287 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11827.127 E(kin)=2540.955 temperature=174.860 | | Etotal =-14368.082 grad(E)=21.394 E(BOND)=1210.705 E(ANGL)=797.714 | | E(DIHE)=2262.644 E(IMPR)=186.549 E(VDW )=1084.100 E(ELEC)=-19946.296 | | E(HARM)=0.000 E(CDIH)=7.828 E(NCS )=0.000 E(NOE )=28.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11768.494 E(kin)=2557.737 temperature=176.015 | | Etotal =-14326.231 grad(E)=21.532 E(BOND)=1170.721 E(ANGL)=811.172 | | E(DIHE)=2272.990 E(IMPR)=192.878 E(VDW )=1042.439 E(ELEC)=-19850.569 | | E(HARM)=0.000 E(CDIH)=6.391 E(NCS )=0.000 E(NOE )=27.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.626 E(kin)=25.811 temperature=1.776 | | Etotal =57.823 grad(E)=0.241 E(BOND)=29.931 E(ANGL)=13.908 | | E(DIHE)=3.866 E(IMPR)=8.639 E(VDW )=26.122 E(ELEC)=59.426 | | E(HARM)=0.000 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=2.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11680.935 E(kin)=2570.713 temperature=176.908 | | Etotal =-14251.647 grad(E)=21.706 E(BOND)=1181.914 E(ANGL)=828.802 | | E(DIHE)=2269.764 E(IMPR)=197.076 E(VDW )=1026.868 E(ELEC)=-19789.563 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=27.480 | | 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)=122.100 E(kin)=33.595 temperature=2.312 | | Etotal =104.661 grad(E)=0.315 E(BOND)=33.327 E(ANGL)=27.420 | | E(DIHE)=5.128 E(IMPR)=9.804 E(VDW )=27.138 E(ELEC)=86.094 | | E(HARM)=0.000 E(CDIH)=1.659 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 | ------------------------------------------------------------------------------- NBONDS: found 614816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11868.124 E(kin)=2558.402 temperature=176.061 | | Etotal =-14426.526 grad(E)=21.202 E(BOND)=1198.364 E(ANGL)=783.426 | | E(DIHE)=2264.884 E(IMPR)=183.477 E(VDW )=1168.006 E(ELEC)=-20061.036 | | E(HARM)=0.000 E(CDIH)=8.431 E(NCS )=0.000 E(NOE )=27.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11868.606 E(kin)=2548.668 temperature=175.391 | | Etotal =-14417.274 grad(E)=21.303 E(BOND)=1165.893 E(ANGL)=793.415 | | E(DIHE)=2265.396 E(IMPR)=190.732 E(VDW )=1083.756 E(ELEC)=-19949.927 | | E(HARM)=0.000 E(CDIH)=6.693 E(NCS )=0.000 E(NOE )=26.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.820 E(kin)=21.444 temperature=1.476 | | Etotal =25.162 grad(E)=0.205 E(BOND)=31.790 E(ANGL)=11.272 | | E(DIHE)=3.244 E(IMPR)=7.953 E(VDW )=36.285 E(ELEC)=47.397 | | E(HARM)=0.000 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=1.551 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11743.492 E(kin)=2563.365 temperature=176.403 | | Etotal =-14306.856 grad(E)=21.572 E(BOND)=1176.573 E(ANGL)=817.006 | | E(DIHE)=2268.308 E(IMPR)=194.961 E(VDW )=1045.831 E(ELEC)=-19843.017 | | E(HARM)=0.000 E(CDIH)=6.239 E(NCS )=0.000 E(NOE )=27.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.882 E(kin)=31.839 temperature=2.191 | | Etotal =116.661 grad(E)=0.341 E(BOND)=33.680 E(ANGL)=28.668 | | E(DIHE)=5.028 E(IMPR)=9.701 E(VDW )=40.608 E(ELEC)=106.795 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=2.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11875.139 E(kin)=2539.775 temperature=174.779 | | Etotal =-14414.914 grad(E)=21.486 E(BOND)=1196.286 E(ANGL)=812.003 | | E(DIHE)=2273.119 E(IMPR)=197.960 E(VDW )=1080.369 E(ELEC)=-20003.210 | | E(HARM)=0.000 E(CDIH)=7.106 E(NCS )=0.000 E(NOE )=21.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11881.029 E(kin)=2543.994 temperature=175.070 | | Etotal =-14425.023 grad(E)=21.262 E(BOND)=1170.507 E(ANGL)=805.516 | | E(DIHE)=2263.929 E(IMPR)=191.107 E(VDW )=1126.220 E(ELEC)=-20010.498 | | E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=22.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.171 E(kin)=15.786 temperature=1.086 | | Etotal =18.794 grad(E)=0.125 E(BOND)=25.988 E(ANGL)=22.336 | | E(DIHE)=4.583 E(IMPR)=6.092 E(VDW )=20.914 E(ELEC)=28.623 | | E(HARM)=0.000 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=3.170 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11777.876 E(kin)=2558.522 temperature=176.069 | | Etotal =-14336.398 grad(E)=21.494 E(BOND)=1175.057 E(ANGL)=814.134 | | E(DIHE)=2267.213 E(IMPR)=193.998 E(VDW )=1065.928 E(ELEC)=-19884.887 | | E(HARM)=0.000 E(CDIH)=6.141 E(NCS )=0.000 E(NOE )=26.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.513 E(kin)=29.882 temperature=2.056 | | Etotal =113.638 grad(E)=0.330 E(BOND)=32.039 E(ANGL)=27.674 | | E(DIHE)=5.273 E(IMPR)=9.091 E(VDW )=50.575 E(ELEC)=118.398 | | E(HARM)=0.000 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=3.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.01057 0.01179 0.01316 ang. mom. [amu A/ps] :-155931.35031 75266.42879 -3288.27025 kin. ener. [Kcal/mol] : 0.12351 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/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)=-12165.944 E(kin)=2219.650 temperature=152.749 | | Etotal =-14385.595 grad(E)=21.625 E(BOND)=1186.275 E(ANGL)=843.341 | | E(DIHE)=2273.119 E(IMPR)=205.952 E(VDW )=1080.369 E(ELEC)=-20003.210 | | E(HARM)=0.000 E(CDIH)=7.106 E(NCS )=0.000 E(NOE )=21.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12613.627 E(kin)=2168.481 temperature=149.228 | | Etotal =-14782.107 grad(E)=20.393 E(BOND)=1145.336 E(ANGL)=719.277 | | E(DIHE)=2262.187 E(IMPR)=179.937 E(VDW )=1108.848 E(ELEC)=-20228.308 | | E(HARM)=0.000 E(CDIH)=7.777 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12445.464 E(kin)=2233.527 temperature=153.704 | | Etotal =-14678.991 grad(E)=20.299 E(BOND)=1110.956 E(ANGL)=747.168 | | E(DIHE)=2265.753 E(IMPR)=185.864 E(VDW )=1087.041 E(ELEC)=-20105.835 | | E(HARM)=0.000 E(CDIH)=7.497 E(NCS )=0.000 E(NOE )=22.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.315 E(kin)=30.955 temperature=2.130 | | Etotal =108.354 grad(E)=0.454 E(BOND)=27.654 E(ANGL)=36.212 | | E(DIHE)=4.075 E(IMPR)=8.688 E(VDW )=13.956 E(ELEC)=68.300 | | E(HARM)=0.000 E(CDIH)=1.644 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 | ------------------------------------------------------------------------------- NBONDS: found 619439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12677.443 E(kin)=2186.365 temperature=150.459 | | Etotal =-14863.808 grad(E)=19.750 E(BOND)=1123.627 E(ANGL)=700.273 | | E(DIHE)=2264.298 E(IMPR)=173.658 E(VDW )=1179.824 E(ELEC)=-20343.963 | | E(HARM)=0.000 E(CDIH)=5.840 E(NCS )=0.000 E(NOE )=32.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12655.830 E(kin)=2187.351 temperature=150.526 | | Etotal =-14843.181 grad(E)=19.841 E(BOND)=1094.976 E(ANGL)=721.391 | | E(DIHE)=2265.210 E(IMPR)=173.809 E(VDW )=1145.622 E(ELEC)=-20275.330 | | E(HARM)=0.000 E(CDIH)=6.088 E(NCS )=0.000 E(NOE )=25.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.109 E(kin)=16.249 temperature=1.118 | | Etotal =21.440 grad(E)=0.311 E(BOND)=30.994 E(ANGL)=18.827 | | E(DIHE)=4.136 E(IMPR)=6.657 E(VDW )=22.371 E(ELEC)=40.064 | | E(HARM)=0.000 E(CDIH)=1.548 E(NCS )=0.000 E(NOE )=2.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12550.647 E(kin)=2210.439 temperature=152.115 | | Etotal =-14761.086 grad(E)=20.070 E(BOND)=1102.966 E(ANGL)=734.280 | | E(DIHE)=2265.482 E(IMPR)=179.837 E(VDW )=1116.331 E(ELEC)=-20190.583 | | E(HARM)=0.000 E(CDIH)=6.793 E(NCS )=0.000 E(NOE )=23.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.837 E(kin)=33.826 temperature=2.328 | | Etotal =113.312 grad(E)=0.452 E(BOND)=30.439 E(ANGL)=31.607 | | E(DIHE)=4.114 E(IMPR)=9.810 E(VDW )=34.721 E(ELEC)=101.573 | | E(HARM)=0.000 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=2.714 | | 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 620828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12715.017 E(kin)=2183.500 temperature=150.262 | | Etotal =-14898.517 grad(E)=19.516 E(BOND)=1106.958 E(ANGL)=701.171 | | E(DIHE)=2274.409 E(IMPR)=175.778 E(VDW )=1191.402 E(ELEC)=-20377.707 | | E(HARM)=0.000 E(CDIH)=7.150 E(NCS )=0.000 E(NOE )=22.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12717.443 E(kin)=2183.748 temperature=150.279 | | Etotal =-14901.191 grad(E)=19.672 E(BOND)=1081.361 E(ANGL)=705.184 | | E(DIHE)=2266.338 E(IMPR)=177.994 E(VDW )=1165.917 E(ELEC)=-20333.197 | | E(HARM)=0.000 E(CDIH)=6.359 E(NCS )=0.000 E(NOE )=28.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.603 E(kin)=15.426 temperature=1.062 | | Etotal =19.753 grad(E)=0.201 E(BOND)=25.851 E(ANGL)=13.167 | | E(DIHE)=4.160 E(IMPR)=4.619 E(VDW )=16.769 E(ELEC)=26.125 | | E(HARM)=0.000 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=4.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12606.246 E(kin)=2201.542 temperature=151.503 | | Etotal =-14807.788 grad(E)=19.937 E(BOND)=1095.764 E(ANGL)=724.581 | | E(DIHE)=2265.767 E(IMPR)=179.222 E(VDW )=1132.860 E(ELEC)=-20238.121 | | E(HARM)=0.000 E(CDIH)=6.648 E(NCS )=0.000 E(NOE )=25.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.047 E(kin)=31.630 temperature=2.177 | | Etotal =114.245 grad(E)=0.430 E(BOND)=30.728 E(ANGL)=30.198 | | E(DIHE)=4.149 E(IMPR)=8.487 E(VDW )=37.998 E(ELEC)=107.821 | | E(HARM)=0.000 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=4.226 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 623257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12710.146 E(kin)=2179.301 temperature=149.973 | | Etotal =-14889.447 grad(E)=19.743 E(BOND)=1105.518 E(ANGL)=711.910 | | E(DIHE)=2262.206 E(IMPR)=186.529 E(VDW )=1115.567 E(ELEC)=-20305.517 | | E(HARM)=0.000 E(CDIH)=6.269 E(NCS )=0.000 E(NOE )=28.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12704.190 E(kin)=2179.291 temperature=149.972 | | Etotal =-14883.481 grad(E)=19.722 E(BOND)=1085.732 E(ANGL)=719.069 | | E(DIHE)=2263.233 E(IMPR)=184.478 E(VDW )=1152.413 E(ELEC)=-20319.093 | | E(HARM)=0.000 E(CDIH)=4.905 E(NCS )=0.000 E(NOE )=25.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.494 E(kin)=10.580 temperature=0.728 | | Etotal =12.797 grad(E)=0.134 E(BOND)=24.234 E(ANGL)=11.968 | | E(DIHE)=4.550 E(IMPR)=7.184 E(VDW )=36.585 E(ELEC)=34.586 | | E(HARM)=0.000 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=2.007 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12630.732 E(kin)=2195.979 temperature=151.120 | | Etotal =-14826.711 grad(E)=19.883 E(BOND)=1093.256 E(ANGL)=723.203 | | E(DIHE)=2265.134 E(IMPR)=180.536 E(VDW )=1137.748 E(ELEC)=-20258.364 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=25.563 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.739 E(kin)=29.515 temperature=2.031 | | Etotal =104.423 grad(E)=0.390 E(BOND)=29.561 E(ANGL)=26.934 | | E(DIHE)=4.392 E(IMPR)=8.491 E(VDW )=38.590 E(ELEC)=101.229 | | E(HARM)=0.000 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=3.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : -0.00904 0.01985 -0.00772 ang. mom. [amu A/ps] : 29478.60118 -76917.07113 -40780.85887 kin. ener. [Kcal/mol] : 0.15592 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/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)=-13038.081 E(kin)=1818.964 temperature=125.175 | | Etotal =-14857.045 grad(E)=19.936 E(BOND)=1105.518 E(ANGL)=740.495 | | E(DIHE)=2262.206 E(IMPR)=190.347 E(VDW )=1115.567 E(ELEC)=-20305.517 | | E(HARM)=0.000 E(CDIH)=6.269 E(NCS )=0.000 E(NOE )=28.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13462.737 E(kin)=1830.672 temperature=125.981 | | Etotal =-15293.409 grad(E)=18.177 E(BOND)=1024.577 E(ANGL)=625.701 | | E(DIHE)=2267.970 E(IMPR)=162.097 E(VDW )=1221.997 E(ELEC)=-20625.482 | | E(HARM)=0.000 E(CDIH)=7.449 E(NCS )=0.000 E(NOE )=22.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13294.225 E(kin)=1867.919 temperature=128.544 | | Etotal =-15162.144 grad(E)=18.579 E(BOND)=1020.213 E(ANGL)=648.281 | | E(DIHE)=2261.539 E(IMPR)=173.374 E(VDW )=1148.946 E(ELEC)=-20447.151 | | E(HARM)=0.000 E(CDIH)=5.983 E(NCS )=0.000 E(NOE )=26.672 | | 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)=127.064 E(kin)=24.166 temperature=1.663 | | Etotal =108.895 grad(E)=0.348 E(BOND)=26.631 E(ANGL)=25.335 | | E(DIHE)=4.135 E(IMPR)=6.227 E(VDW )=37.425 E(ELEC)=117.169 | | E(HARM)=0.000 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=1.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13523.037 E(kin)=1824.359 temperature=125.547 | | Etotal =-15347.396 grad(E)=18.011 E(BOND)=1009.154 E(ANGL)=631.958 | | E(DIHE)=2261.582 E(IMPR)=156.669 E(VDW )=1282.401 E(ELEC)=-20729.190 | | E(HARM)=0.000 E(CDIH)=6.616 E(NCS )=0.000 E(NOE )=33.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13476.421 E(kin)=1823.552 temperature=125.491 | | Etotal =-15299.973 grad(E)=18.129 E(BOND)=1002.134 E(ANGL)=636.766 | | E(DIHE)=2268.406 E(IMPR)=163.144 E(VDW )=1263.256 E(ELEC)=-20668.087 | | E(HARM)=0.000 E(CDIH)=7.307 E(NCS )=0.000 E(NOE )=27.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.246 E(kin)=16.403 temperature=1.129 | | Etotal =27.581 grad(E)=0.150 E(BOND)=21.701 E(ANGL)=13.759 | | E(DIHE)=3.722 E(IMPR)=4.946 E(VDW )=15.584 E(ELEC)=41.519 | | E(HARM)=0.000 E(CDIH)=1.341 E(NCS )=0.000 E(NOE )=4.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13385.323 E(kin)=1845.735 temperature=127.018 | | Etotal =-15231.058 grad(E)=18.354 E(BOND)=1011.173 E(ANGL)=642.524 | | E(DIHE)=2264.972 E(IMPR)=168.259 E(VDW )=1206.101 E(ELEC)=-20557.619 | | E(HARM)=0.000 E(CDIH)=6.645 E(NCS )=0.000 E(NOE )=26.886 | | 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 100 steps ----------------------- | E(kin)+E(total)=128.531 E(kin)=30.309 temperature=2.086 | | Etotal =105.160 grad(E)=0.350 E(BOND)=25.919 E(ANGL)=21.183 | | E(DIHE)=5.221 E(IMPR)=7.601 E(VDW )=63.941 E(ELEC)=141.171 | | E(HARM)=0.000 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=3.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13507.710 E(kin)=1820.805 temperature=125.302 | | Etotal =-15328.515 grad(E)=18.048 E(BOND)=1011.573 E(ANGL)=619.804 | | E(DIHE)=2265.483 E(IMPR)=160.246 E(VDW )=1265.408 E(ELEC)=-20681.478 | | E(HARM)=0.000 E(CDIH)=5.870 E(NCS )=0.000 E(NOE )=24.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13525.227 E(kin)=1814.643 temperature=124.878 | | Etotal =-15339.870 grad(E)=17.954 E(BOND)=1003.601 E(ANGL)=623.755 | | E(DIHE)=2267.106 E(IMPR)=158.074 E(VDW )=1307.394 E(ELEC)=-20734.820 | | E(HARM)=0.000 E(CDIH)=6.341 E(NCS )=0.000 E(NOE )=28.679 | | 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)=13.681 E(kin)=16.858 temperature=1.160 | | Etotal =21.518 grad(E)=0.190 E(BOND)=21.414 E(ANGL)=10.480 | | E(DIHE)=4.795 E(IMPR)=6.742 E(VDW )=28.129 E(ELEC)=41.628 | | E(HARM)=0.000 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=1.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13431.958 E(kin)=1835.371 temperature=126.304 | | Etotal =-15267.329 grad(E)=18.221 E(BOND)=1008.649 E(ANGL)=636.268 | | E(DIHE)=2265.684 E(IMPR)=164.864 E(VDW )=1239.865 E(ELEC)=-20616.686 | | E(HARM)=0.000 E(CDIH)=6.544 E(NCS )=0.000 E(NOE )=27.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.199 E(kin)=30.364 temperature=2.090 | | Etotal =100.786 grad(E)=0.359 E(BOND)=24.768 E(ANGL)=20.348 | | E(DIHE)=5.182 E(IMPR)=8.759 E(VDW )=72.591 E(ELEC)=144.367 | | E(HARM)=0.000 E(CDIH)=1.323 E(NCS )=0.000 E(NOE )=3.277 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13561.715 E(kin)=1821.748 temperature=125.367 | | Etotal =-15383.462 grad(E)=17.945 E(BOND)=988.962 E(ANGL)=627.510 | | E(DIHE)=2269.587 E(IMPR)=168.083 E(VDW )=1257.182 E(ELEC)=-20726.932 | | E(HARM)=0.000 E(CDIH)=6.982 E(NCS )=0.000 E(NOE )=25.165 | | 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)=-13528.661 E(kin)=1822.935 temperature=125.449 | | Etotal =-15351.596 grad(E)=17.955 E(BOND)=998.712 E(ANGL)=628.517 | | E(DIHE)=2263.935 E(IMPR)=161.432 E(VDW )=1236.693 E(ELEC)=-20669.818 | | E(HARM)=0.000 E(CDIH)=5.726 E(NCS )=0.000 E(NOE )=23.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.445 E(kin)=10.463 temperature=0.720 | | Etotal =21.996 grad(E)=0.154 E(BOND)=18.427 E(ANGL)=7.552 | | E(DIHE)=3.302 E(IMPR)=4.400 E(VDW )=15.932 E(ELEC)=27.039 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=1.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13456.134 E(kin)=1832.262 temperature=126.090 | | Etotal =-15288.396 grad(E)=18.154 E(BOND)=1006.165 E(ANGL)=634.330 | | E(DIHE)=2265.246 E(IMPR)=164.006 E(VDW )=1239.072 E(ELEC)=-20629.969 | | E(HARM)=0.000 E(CDIH)=6.339 E(NCS )=0.000 E(NOE )=26.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.752 E(kin)=27.347 temperature=1.882 | | Etotal =95.241 grad(E)=0.341 E(BOND)=23.738 E(ANGL)=18.332 | | E(DIHE)=4.841 E(IMPR)=8.037 E(VDW )=63.383 E(ELEC)=127.841 | | E(HARM)=0.000 E(CDIH)=1.330 E(NCS )=0.000 E(NOE )=3.492 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : -0.00534 -0.00111 -0.00578 ang. mom. [amu A/ps] : 23944.05713-118850.96326 -20249.15355 kin. ener. [Kcal/mol] : 0.01841 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/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)=-13899.088 E(kin)=1461.511 temperature=100.577 | | Etotal =-15360.599 grad(E)=18.067 E(BOND)=988.962 E(ANGL)=650.373 | | E(DIHE)=2269.587 E(IMPR)=168.083 E(VDW )=1257.182 E(ELEC)=-20726.932 | | E(HARM)=0.000 E(CDIH)=6.982 E(NCS )=0.000 E(NOE )=25.165 | | 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 627319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14262.833 E(kin)=1489.085 temperature=102.474 | | Etotal =-15751.918 grad(E)=16.375 E(BOND)=906.063 E(ANGL)=546.918 | | E(DIHE)=2262.928 E(IMPR)=147.504 E(VDW )=1277.051 E(ELEC)=-20920.813 | | E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=22.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14125.520 E(kin)=1497.750 temperature=103.070 | | Etotal =-15623.270 grad(E)=16.814 E(BOND)=935.052 E(ANGL)=571.298 | | E(DIHE)=2263.529 E(IMPR)=151.211 E(VDW )=1235.826 E(ELEC)=-20809.864 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=24.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.224 E(kin)=23.956 temperature=1.649 | | Etotal =89.289 grad(E)=0.342 E(BOND)=15.705 E(ANGL)=24.704 | | E(DIHE)=4.261 E(IMPR)=5.990 E(VDW )=19.351 E(ELEC)=62.107 | | E(HARM)=0.000 E(CDIH)=0.814 E(NCS )=0.000 E(NOE )=1.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14336.446 E(kin)=1441.003 temperature=99.165 | | Etotal =-15777.450 grad(E)=16.148 E(BOND)=935.004 E(ANGL)=546.803 | | E(DIHE)=2252.130 E(IMPR)=140.818 E(VDW )=1326.585 E(ELEC)=-21015.039 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=31.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14305.420 E(kin)=1460.740 temperature=100.523 | | Etotal =-15766.159 grad(E)=16.335 E(BOND)=923.059 E(ANGL)=550.285 | | E(DIHE)=2261.733 E(IMPR)=137.664 E(VDW )=1323.763 E(ELEC)=-20995.469 | | E(HARM)=0.000 E(CDIH)=5.604 E(NCS )=0.000 E(NOE )=27.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.476 E(kin)=13.862 temperature=0.954 | | Etotal =23.512 grad(E)=0.190 E(BOND)=11.991 E(ANGL)=11.773 | | E(DIHE)=4.380 E(IMPR)=4.874 E(VDW )=20.055 E(ELEC)=36.375 | | E(HARM)=0.000 E(CDIH)=0.831 E(NCS )=0.000 E(NOE )=3.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14215.470 E(kin)=1479.245 temperature=101.797 | | Etotal =-15694.715 grad(E)=16.575 E(BOND)=929.056 E(ANGL)=560.791 | | E(DIHE)=2262.631 E(IMPR)=144.438 E(VDW )=1279.794 E(ELEC)=-20902.667 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=25.794 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.617 E(kin)=26.934 temperature=1.854 | | Etotal =96.783 grad(E)=0.366 E(BOND)=15.204 E(ANGL)=22.019 | | E(DIHE)=4.413 E(IMPR)=8.700 E(VDW )=48.182 E(ELEC)=105.842 | | E(HARM)=0.000 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=3.077 | | 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 627878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14336.272 E(kin)=1462.831 temperature=100.667 | | Etotal =-15799.103 grad(E)=16.280 E(BOND)=916.894 E(ANGL)=543.572 | | E(DIHE)=2259.279 E(IMPR)=141.746 E(VDW )=1306.989 E(ELEC)=-20994.825 | | E(HARM)=0.000 E(CDIH)=4.386 E(NCS )=0.000 E(NOE )=22.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14340.269 E(kin)=1453.968 temperature=100.057 | | Etotal =-15794.237 grad(E)=16.237 E(BOND)=918.865 E(ANGL)=551.319 | | E(DIHE)=2258.298 E(IMPR)=140.169 E(VDW )=1311.373 E(ELEC)=-21004.766 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=25.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.289 E(kin)=12.356 temperature=0.850 | | Etotal =13.319 grad(E)=0.186 E(BOND)=9.614 E(ANGL)=8.437 | | E(DIHE)=2.988 E(IMPR)=3.624 E(VDW )=6.719 E(ELEC)=6.403 | | E(HARM)=0.000 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=3.508 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14257.070 E(kin)=1470.819 temperature=101.217 | | Etotal =-15727.889 grad(E)=16.462 E(BOND)=925.659 E(ANGL)=557.634 | | E(DIHE)=2261.187 E(IMPR)=143.015 E(VDW )=1290.321 E(ELEC)=-20936.700 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=25.660 | | 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 150 steps ----------------------- | E(kin)+E(total)=113.377 E(kin)=26.010 temperature=1.790 | | Etotal =92.222 grad(E)=0.355 E(BOND)=14.422 E(ANGL)=19.154 | | E(DIHE)=4.487 E(IMPR)=7.674 E(VDW )=42.242 E(ELEC)=98.987 | | E(HARM)=0.000 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=3.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14323.131 E(kin)=1429.322 temperature=98.361 | | Etotal =-15752.453 grad(E)=16.519 E(BOND)=936.448 E(ANGL)=562.963 | | E(DIHE)=2252.054 E(IMPR)=148.490 E(VDW )=1324.376 E(ELEC)=-21003.618 | | E(HARM)=0.000 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=23.531 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14335.065 E(kin)=1450.902 temperature=99.846 | | Etotal =-15785.967 grad(E)=16.274 E(BOND)=914.504 E(ANGL)=546.816 | | E(DIHE)=2251.819 E(IMPR)=148.837 E(VDW )=1304.760 E(ELEC)=-20984.092 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=26.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.506 E(kin)=12.785 temperature=0.880 | | Etotal =14.430 grad(E)=0.220 E(BOND)=10.779 E(ANGL)=10.320 | | E(DIHE)=4.336 E(IMPR)=7.911 E(VDW )=9.052 E(ELEC)=12.423 | | E(HARM)=0.000 E(CDIH)=1.036 E(NCS )=0.000 E(NOE )=1.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14276.569 E(kin)=1465.840 temperature=100.874 | | Etotal =-15742.408 grad(E)=16.415 E(BOND)=922.870 E(ANGL)=554.929 | | E(DIHE)=2258.845 E(IMPR)=144.470 E(VDW )=1293.930 E(ELEC)=-20948.548 | | E(HARM)=0.000 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=25.942 | | 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 200 steps ----------------------- | E(kin)+E(total)=103.858 E(kin)=24.953 temperature=1.717 | | Etotal =84.042 grad(E)=0.337 E(BOND)=14.436 E(ANGL)=17.993 | | E(DIHE)=6.021 E(IMPR)=8.134 E(VDW )=37.388 E(ELEC)=88.366 | | E(HARM)=0.000 E(CDIH)=1.105 E(NCS )=0.000 E(NOE )=2.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : -0.01453 0.00419 -0.00778 ang. mom. [amu A/ps] : 9087.77736 -70309.37471 15691.51305 kin. ener. [Kcal/mol] : 0.08426 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/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)=-14675.902 E(kin)=1076.552 temperature=74.085 | | Etotal =-15752.453 grad(E)=16.519 E(BOND)=936.448 E(ANGL)=562.963 | | E(DIHE)=2252.054 E(IMPR)=148.490 E(VDW )=1324.376 E(ELEC)=-21003.618 | | E(HARM)=0.000 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=23.531 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15081.340 E(kin)=1116.410 temperature=76.828 | | Etotal =-16197.750 grad(E)=14.026 E(BOND)=835.566 E(ANGL)=472.614 | | E(DIHE)=2248.830 E(IMPR)=126.223 E(VDW )=1327.917 E(ELEC)=-21233.658 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=20.600 | | 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)=-14930.543 E(kin)=1139.550 temperature=78.420 | | Etotal =-16070.093 grad(E)=14.639 E(BOND)=846.097 E(ANGL)=489.791 | | E(DIHE)=2248.950 E(IMPR)=126.503 E(VDW )=1281.402 E(ELEC)=-21090.000 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=23.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.319 E(kin)=29.075 temperature=2.001 | | Etotal =102.881 grad(E)=0.531 E(BOND)=21.337 E(ANGL)=24.047 | | E(DIHE)=1.413 E(IMPR)=6.292 E(VDW )=26.166 E(ELEC)=76.212 | | E(HARM)=0.000 E(CDIH)=0.800 E(NCS )=0.000 E(NOE )=0.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15127.093 E(kin)=1088.872 temperature=74.933 | | Etotal =-16215.965 grad(E)=13.791 E(BOND)=855.572 E(ANGL)=464.642 | | E(DIHE)=2258.471 E(IMPR)=111.676 E(VDW )=1400.763 E(ELEC)=-21339.970 | | E(HARM)=0.000 E(CDIH)=6.505 E(NCS )=0.000 E(NOE )=26.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15110.008 E(kin)=1094.433 temperature=75.315 | | Etotal =-16204.441 grad(E)=14.107 E(BOND)=832.787 E(ANGL)=471.924 | | E(DIHE)=2256.445 E(IMPR)=117.578 E(VDW )=1380.145 E(ELEC)=-21292.344 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=24.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.362 E(kin)=12.955 temperature=0.892 | | Etotal =18.131 grad(E)=0.271 E(BOND)=13.545 E(ANGL)=10.853 | | E(DIHE)=4.278 E(IMPR)=4.804 E(VDW )=19.351 E(ELEC)=31.602 | | E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=3.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15020.276 E(kin)=1116.991 temperature=76.868 | | Etotal =-16137.267 grad(E)=14.373 E(BOND)=839.442 E(ANGL)=480.858 | | E(DIHE)=2252.698 E(IMPR)=122.040 E(VDW )=1330.773 E(ELEC)=-21191.172 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=23.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.534 E(kin)=31.867 temperature=2.193 | | Etotal =99.844 grad(E)=0.498 E(BOND)=19.070 E(ANGL)=20.684 | | E(DIHE)=4.919 E(IMPR)=7.159 E(VDW )=54.471 E(ELEC)=116.787 | | E(HARM)=0.000 E(CDIH)=0.947 E(NCS )=0.000 E(NOE )=2.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15114.977 E(kin)=1102.977 temperature=75.903 | | Etotal =-16217.953 grad(E)=13.984 E(BOND)=824.825 E(ANGL)=470.038 | | E(DIHE)=2254.654 E(IMPR)=118.553 E(VDW )=1373.096 E(ELEC)=-21286.296 | | E(HARM)=0.000 E(CDIH)=6.291 E(NCS )=0.000 E(NOE )=20.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15119.689 E(kin)=1089.085 temperature=74.947 | | Etotal =-16208.774 grad(E)=14.078 E(BOND)=835.542 E(ANGL)=466.823 | | E(DIHE)=2260.276 E(IMPR)=114.663 E(VDW )=1395.119 E(ELEC)=-21309.648 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=22.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.512 E(kin)=10.089 temperature=0.694 | | Etotal =10.632 grad(E)=0.197 E(BOND)=12.255 E(ANGL)=10.317 | | E(DIHE)=4.675 E(IMPR)=4.224 E(VDW )=17.466 E(ELEC)=23.645 | | E(HARM)=0.000 E(CDIH)=0.735 E(NCS )=0.000 E(NOE )=1.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15053.414 E(kin)=1107.689 temperature=76.228 | | Etotal =-16161.103 grad(E)=14.275 E(BOND)=838.142 E(ANGL)=476.179 | | E(DIHE)=2255.224 E(IMPR)=119.581 E(VDW )=1352.222 E(ELEC)=-21230.664 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=23.336 | | 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 150 steps ----------------------- | E(kin)+E(total)=112.722 E(kin)=29.732 temperature=2.046 | | Etotal =88.430 grad(E)=0.445 E(BOND)=17.201 E(ANGL)=19.091 | | E(DIHE)=6.015 E(IMPR)=7.225 E(VDW )=54.771 E(ELEC)=111.348 | | E(HARM)=0.000 E(CDIH)=1.015 E(NCS )=0.000 E(NOE )=2.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15103.677 E(kin)=1061.987 temperature=73.083 | | Etotal =-16165.664 grad(E)=14.527 E(BOND)=850.108 E(ANGL)=469.541 | | E(DIHE)=2252.107 E(IMPR)=123.312 E(VDW )=1379.067 E(ELEC)=-21267.392 | | E(HARM)=0.000 E(CDIH)=5.866 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)=-15120.133 E(kin)=1087.794 temperature=74.859 | | Etotal =-16207.928 grad(E)=14.094 E(BOND)=831.680 E(ANGL)=464.605 | | E(DIHE)=2254.083 E(IMPR)=118.962 E(VDW )=1361.332 E(ELEC)=-21265.037 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=21.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.523 E(kin)=9.945 temperature=0.684 | | Etotal =12.809 grad(E)=0.157 E(BOND)=13.456 E(ANGL)=6.121 | | E(DIHE)=2.351 E(IMPR)=4.586 E(VDW )=8.257 E(ELEC)=15.324 | | E(HARM)=0.000 E(CDIH)=0.600 E(NCS )=0.000 E(NOE )=1.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15070.093 E(kin)=1102.716 temperature=75.885 | | Etotal =-16172.809 grad(E)=14.230 E(BOND)=836.526 E(ANGL)=473.286 | | E(DIHE)=2254.939 E(IMPR)=119.427 E(VDW )=1354.499 E(ELEC)=-21239.257 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=22.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.843 E(kin)=27.603 temperature=1.900 | | Etotal =79.480 grad(E)=0.401 E(BOND)=16.583 E(ANGL)=17.545 | | E(DIHE)=5.363 E(IMPR)=6.670 E(VDW )=47.775 E(ELEC)=97.873 | | E(HARM)=0.000 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=2.212 | | E(COUP)=0.000 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] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.00462 0.00319 -0.00865 ang. mom. [amu A/ps] : -38347.44843 7314.24018 -51171.99187 kin. ener. [Kcal/mol] : 0.03095 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/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)=-15429.005 E(kin)=736.659 temperature=50.695 | | Etotal =-16165.664 grad(E)=14.527 E(BOND)=850.108 E(ANGL)=469.541 | | E(DIHE)=2252.107 E(IMPR)=123.312 E(VDW )=1379.067 E(ELEC)=-21267.392 | | E(HARM)=0.000 E(CDIH)=5.866 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 | ------------------------------------------------------------------------------- NBONDS: found 632554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15856.354 E(kin)=739.986 temperature=50.923 | | Etotal =-16596.340 grad(E)=11.762 E(BOND)=741.707 E(ANGL)=380.743 | | E(DIHE)=2249.999 E(IMPR)=102.664 E(VDW )=1367.605 E(ELEC)=-21464.645 | | E(HARM)=0.000 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=21.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15701.048 E(kin)=778.271 temperature=53.558 | | Etotal =-16479.319 grad(E)=12.265 E(BOND)=758.518 E(ANGL)=404.821 | | E(DIHE)=2249.759 E(IMPR)=106.607 E(VDW )=1345.725 E(ELEC)=-21370.504 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=21.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.302 E(kin)=28.842 temperature=1.985 | | Etotal =104.851 grad(E)=0.566 E(BOND)=23.265 E(ANGL)=21.075 | | E(DIHE)=1.590 E(IMPR)=4.818 E(VDW )=18.250 E(ELEC)=77.945 | | E(HARM)=0.000 E(CDIH)=0.813 E(NCS )=0.000 E(NOE )=2.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15914.967 E(kin)=736.054 temperature=50.653 | | Etotal =-16651.021 grad(E)=11.388 E(BOND)=749.991 E(ANGL)=369.603 | | E(DIHE)=2253.875 E(IMPR)=97.357 E(VDW )=1480.711 E(ELEC)=-21632.041 | | E(HARM)=0.000 E(CDIH)=4.164 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15893.044 E(kin)=733.406 temperature=50.471 | | Etotal =-16626.450 grad(E)=11.558 E(BOND)=743.170 E(ANGL)=382.291 | | E(DIHE)=2251.117 E(IMPR)=99.014 E(VDW )=1443.234 E(ELEC)=-21572.146 | | E(HARM)=0.000 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=22.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.715 E(kin)=10.379 temperature=0.714 | | Etotal =16.601 grad(E)=0.235 E(BOND)=16.978 E(ANGL)=8.336 | | E(DIHE)=1.882 E(IMPR)=3.186 E(VDW )=34.053 E(ELEC)=53.766 | | E(HARM)=0.000 E(CDIH)=0.621 E(NCS )=0.000 E(NOE )=1.583 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15797.046 E(kin)=755.839 temperature=52.014 | | Etotal =-16552.884 grad(E)=11.911 E(BOND)=750.844 E(ANGL)=393.556 | | E(DIHE)=2250.438 E(IMPR)=102.810 E(VDW )=1394.479 E(ELEC)=-21471.325 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=21.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.551 E(kin)=31.193 temperature=2.147 | | Etotal =105.102 grad(E)=0.559 E(BOND)=21.763 E(ANGL)=19.589 | | E(DIHE)=1.870 E(IMPR)=5.576 E(VDW )=55.887 E(ELEC)=121.029 | | E(HARM)=0.000 E(CDIH)=0.743 E(NCS )=0.000 E(NOE )=1.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15917.646 E(kin)=734.624 temperature=50.555 | | Etotal =-16652.270 grad(E)=11.406 E(BOND)=738.509 E(ANGL)=385.042 | | E(DIHE)=2248.683 E(IMPR)=103.037 E(VDW )=1397.978 E(ELEC)=-21548.790 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=19.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15925.565 E(kin)=726.934 temperature=50.025 | | Etotal =-16652.499 grad(E)=11.441 E(BOND)=740.929 E(ANGL)=381.938 | | E(DIHE)=2251.686 E(IMPR)=100.041 E(VDW )=1452.704 E(ELEC)=-21605.954 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=21.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.044 E(kin)=7.629 temperature=0.525 | | Etotal =8.219 grad(E)=0.110 E(BOND)=16.581 E(ANGL)=7.137 | | E(DIHE)=1.904 E(IMPR)=3.502 E(VDW )=23.540 E(ELEC)=31.947 | | E(HARM)=0.000 E(CDIH)=0.754 E(NCS )=0.000 E(NOE )=2.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15839.885 E(kin)=746.204 temperature=51.351 | | Etotal =-16586.089 grad(E)=11.754 E(BOND)=747.539 E(ANGL)=389.683 | | E(DIHE)=2250.854 E(IMPR)=101.887 E(VDW )=1413.887 E(ELEC)=-21516.201 | | E(HARM)=0.000 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=21.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.065 E(kin)=29.219 temperature=2.011 | | Etotal =97.939 grad(E)=0.512 E(BOND)=20.718 E(ANGL)=17.401 | | E(DIHE)=1.971 E(IMPR)=5.150 E(VDW )=54.957 E(ELEC)=118.884 | | E(HARM)=0.000 E(CDIH)=0.759 E(NCS )=0.000 E(NOE )=2.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15894.725 E(kin)=719.427 temperature=49.509 | | Etotal =-16614.152 grad(E)=11.716 E(BOND)=758.949 E(ANGL)=394.617 | | E(DIHE)=2247.756 E(IMPR)=102.282 E(VDW )=1387.965 E(ELEC)=-21530.812 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=20.343 | | 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)=-15909.410 E(kin)=723.623 temperature=49.797 | | Etotal =-16633.033 grad(E)=11.506 E(BOND)=735.610 E(ANGL)=387.338 | | E(DIHE)=2249.147 E(IMPR)=100.649 E(VDW )=1366.986 E(ELEC)=-21496.979 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=20.382 | | 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)=6.034 E(kin)=5.439 temperature=0.374 | | Etotal =8.729 grad(E)=0.111 E(BOND)=17.475 E(ANGL)=6.984 | | E(DIHE)=2.519 E(IMPR)=3.472 E(VDW )=16.281 E(ELEC)=21.191 | | E(HARM)=0.000 E(CDIH)=0.565 E(NCS )=0.000 E(NOE )=0.779 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15857.267 E(kin)=740.559 temperature=50.963 | | Etotal =-16597.825 grad(E)=11.692 E(BOND)=744.557 E(ANGL)=389.097 | | E(DIHE)=2250.427 E(IMPR)=101.578 E(VDW )=1402.162 E(ELEC)=-21511.396 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=21.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.622 E(kin)=27.264 temperature=1.876 | | Etotal =87.328 grad(E)=0.459 E(BOND)=20.615 E(ANGL)=15.502 | | E(DIHE)=2.246 E(IMPR)=4.816 E(VDW )=52.382 E(ELEC)=103.834 | | E(HARM)=0.000 E(CDIH)=0.787 E(NCS )=0.000 E(NOE )=2.101 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 SELRPN: 849 atoms have been selected out of 4875 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 SELRPN: 4875 atoms have been selected out of 4875 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 SELRPN: 5 atoms have been selected out of 4875 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 SELRPN: 7 atoms have been selected out of 4875 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 SELRPN: 6 atoms have been selected out of 4875 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 95 atoms have been selected out of 4875 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 SELRPN: 102 atoms have been selected out of 4875 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4875 atoms have been selected out of 4875 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14625 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : -0.00282 -0.00840 0.00174 ang. mom. [amu A/ps] : -16420.47965 -72771.01381 16733.68501 kin. ener. [Kcal/mol] : 0.02375 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/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)=-16248.954 E(kin)=365.198 temperature=25.132 | | Etotal =-16614.152 grad(E)=11.716 E(BOND)=758.949 E(ANGL)=394.617 | | E(DIHE)=2247.756 E(IMPR)=102.282 E(VDW )=1387.965 E(ELEC)=-21530.812 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=20.343 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16643.553 E(kin)=377.014 temperature=25.945 | | Etotal =-17020.567 grad(E)=8.165 E(BOND)=650.762 E(ANGL)=315.483 | | E(DIHE)=2239.193 E(IMPR)=79.436 E(VDW )=1443.669 E(ELEC)=-21771.619 | | E(HARM)=0.000 E(CDIH)=3.231 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16502.642 E(kin)=411.241 temperature=28.300 | | Etotal =-16913.884 grad(E)=8.810 E(BOND)=663.900 E(ANGL)=323.972 | | E(DIHE)=2242.662 E(IMPR)=84.730 E(VDW )=1388.701 E(ELEC)=-21641.068 | | E(HARM)=0.000 E(CDIH)=3.665 E(NCS )=0.000 E(NOE )=19.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.705 E(kin)=27.969 temperature=1.925 | | Etotal =94.864 grad(E)=0.731 E(BOND)=17.203 E(ANGL)=16.115 | | E(DIHE)=3.698 E(IMPR)=3.990 E(VDW )=23.845 E(ELEC)=73.801 | | E(HARM)=0.000 E(CDIH)=0.436 E(NCS )=0.000 E(NOE )=0.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16698.644 E(kin)=364.402 temperature=25.077 | | Etotal =-17063.046 grad(E)=7.615 E(BOND)=651.193 E(ANGL)=287.311 | | E(DIHE)=2243.369 E(IMPR)=80.516 E(VDW )=1528.234 E(ELEC)=-21878.676 | | E(HARM)=0.000 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=21.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16678.254 E(kin)=369.542 temperature=25.431 | | Etotal =-17047.796 grad(E)=7.921 E(BOND)=652.111 E(ANGL)=302.397 | | E(DIHE)=2242.293 E(IMPR)=79.429 E(VDW )=1505.307 E(ELEC)=-21853.961 | | E(HARM)=0.000 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=20.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.528 E(kin)=8.238 temperature=0.567 | | Etotal =14.971 grad(E)=0.271 E(BOND)=9.467 E(ANGL)=7.677 | | E(DIHE)=1.997 E(IMPR)=2.127 E(VDW )=22.680 E(ELEC)=33.023 | | E(HARM)=0.000 E(CDIH)=0.480 E(NCS )=0.000 E(NOE )=1.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16590.448 E(kin)=390.392 temperature=26.866 | | Etotal =-16980.840 grad(E)=8.366 E(BOND)=658.006 E(ANGL)=313.184 | | E(DIHE)=2242.477 E(IMPR)=82.079 E(VDW )=1447.004 E(ELEC)=-21747.514 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=20.195 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.481 E(kin)=29.322 temperature=2.018 | | Etotal =95.367 grad(E)=0.708 E(BOND)=15.084 E(ANGL)=16.604 | | E(DIHE)=2.978 E(IMPR)=4.153 E(VDW )=62.775 E(ELEC)=120.828 | | E(HARM)=0.000 E(CDIH)=0.463 E(NCS )=0.000 E(NOE )=1.534 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16700.095 E(kin)=369.809 temperature=25.449 | | Etotal =-17069.904 grad(E)=7.646 E(BOND)=644.080 E(ANGL)=291.605 | | E(DIHE)=2242.632 E(IMPR)=79.243 E(VDW )=1489.641 E(ELEC)=-21841.474 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=20.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16699.901 E(kin)=363.649 temperature=25.025 | | Etotal =-17063.551 grad(E)=7.812 E(BOND)=651.344 E(ANGL)=299.501 | | E(DIHE)=2242.567 E(IMPR)=77.158 E(VDW )=1515.676 E(ELEC)=-21874.716 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=21.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.301 E(kin)=5.169 temperature=0.356 | | Etotal =5.051 grad(E)=0.135 E(BOND)=7.261 E(ANGL)=5.051 | | E(DIHE)=1.074 E(IMPR)=2.078 E(VDW )=11.853 E(ELEC)=16.283 | | E(HARM)=0.000 E(CDIH)=0.507 E(NCS )=0.000 E(NOE )=0.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16626.933 E(kin)=381.478 temperature=26.252 | | Etotal =-17008.410 grad(E)=8.181 E(BOND)=655.785 E(ANGL)=308.623 | | E(DIHE)=2242.507 E(IMPR)=80.439 E(VDW )=1469.895 E(ELEC)=-21789.915 | | E(HARM)=0.000 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=20.527 | | 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 150 steps ----------------------- | E(kin)+E(total)=111.809 E(kin)=27.222 temperature=1.873 | | Etotal =87.132 grad(E)=0.639 E(BOND)=13.384 E(ANGL)=15.294 | | E(DIHE)=2.509 E(IMPR)=4.280 E(VDW )=61.008 E(ELEC)=115.832 | | E(HARM)=0.000 E(CDIH)=0.478 E(NCS )=0.000 E(NOE )=1.378 | | 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 636374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16672.088 E(kin)=354.293 temperature=24.381 | | Etotal =-17026.381 grad(E)=8.328 E(BOND)=661.234 E(ANGL)=309.579 | | E(DIHE)=2247.291 E(IMPR)=84.491 E(VDW )=1441.935 E(ELEC)=-21794.797 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=20.598 | | 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)=-16687.709 E(kin)=359.827 temperature=24.762 | | Etotal =-17047.536 grad(E)=7.881 E(BOND)=647.412 E(ANGL)=303.279 | | E(DIHE)=2245.092 E(IMPR)=79.611 E(VDW )=1444.515 E(ELEC)=-21790.218 | | E(HARM)=0.000 E(CDIH)=3.678 E(NCS )=0.000 E(NOE )=19.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.157 E(kin)=3.440 temperature=0.237 | | Etotal =10.043 grad(E)=0.111 E(BOND)=6.693 E(ANGL)=5.533 | | E(DIHE)=2.013 E(IMPR)=1.832 E(VDW )=18.961 E(ELEC)=25.415 | | E(HARM)=0.000 E(CDIH)=0.426 E(NCS )=0.000 E(NOE )=1.049 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16642.127 E(kin)=376.065 temperature=25.880 | | Etotal =-17018.192 grad(E)=8.106 E(BOND)=653.692 E(ANGL)=307.287 | | E(DIHE)=2243.153 E(IMPR)=80.232 E(VDW )=1463.550 E(ELEC)=-21789.991 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=20.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.446 E(kin)=25.429 temperature=1.750 | | Etotal =77.500 grad(E)=0.571 E(BOND)=12.597 E(ANGL)=13.727 | | E(DIHE)=2.644 E(IMPR)=3.835 E(VDW )=54.791 E(ELEC)=101.115 | | E(HARM)=0.000 E(CDIH)=0.466 E(NCS )=0.000 E(NOE )=1.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.79488 -0.45815 -23.12099 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 0.000000E+00 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end POWELL: number of degrees of freedom= 14625 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17026.381 grad(E)=8.328 E(BOND)=661.234 E(ANGL)=309.579 | | E(DIHE)=2247.291 E(IMPR)=84.491 E(VDW )=1441.935 E(ELEC)=-21794.797 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=20.598 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17034.556 grad(E)=8.024 E(BOND)=657.167 E(ANGL)=306.150 | | E(DIHE)=2247.282 E(IMPR)=83.617 E(VDW )=1441.811 E(ELEC)=-21794.452 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=20.583 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17094.320 grad(E)=5.563 E(BOND)=625.772 E(ANGL)=281.243 | | E(DIHE)=2247.244 E(IMPR)=78.216 E(VDW )=1440.786 E(ELEC)=-21791.355 | | E(HARM)=0.000 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=20.445 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17139.389 grad(E)=4.918 E(BOND)=591.926 E(ANGL)=263.479 | | E(DIHE)=2247.407 E(IMPR)=80.211 E(VDW )=1439.269 E(ELEC)=-21785.470 | | E(HARM)=0.000 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=20.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17151.743 grad(E)=7.497 E(BOND)=572.132 E(ANGL)=259.780 | | E(DIHE)=2247.185 E(IMPR)=91.462 E(VDW )=1437.457 E(ELEC)=-21783.175 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=19.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17162.756 grad(E)=3.971 E(BOND)=577.856 E(ANGL)=260.395 | | E(DIHE)=2247.243 E(IMPR)=74.154 E(VDW )=1438.147 E(ELEC)=-21784.110 | | E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=19.952 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17186.146 grad(E)=2.426 E(BOND)=567.517 E(ANGL)=254.962 | | E(DIHE)=2246.833 E(IMPR)=69.453 E(VDW )=1436.866 E(ELEC)=-21784.972 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=19.690 | | 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= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-17195.568 grad(E)=2.508 E(BOND)=564.138 E(ANGL)=252.537 | | E(DIHE)=2246.422 E(IMPR)=68.895 E(VDW )=1435.565 E(ELEC)=-21785.963 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=19.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17206.714 grad(E)=3.253 E(BOND)=560.983 E(ANGL)=249.844 | | E(DIHE)=2246.073 E(IMPR)=69.822 E(VDW )=1433.240 E(ELEC)=-21789.193 | | E(HARM)=0.000 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=19.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-17206.964 grad(E)=2.815 E(BOND)=561.071 E(ANGL)=249.958 | | E(DIHE)=2246.112 E(IMPR)=68.592 E(VDW )=1433.528 E(ELEC)=-21788.776 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=19.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17217.678 grad(E)=2.987 E(BOND)=559.436 E(ANGL)=247.350 | | E(DIHE)=2246.160 E(IMPR)=68.613 E(VDW )=1430.657 E(ELEC)=-21792.229 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=19.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17217.717 grad(E)=2.814 E(BOND)=559.398 E(ANGL)=247.421 | | E(DIHE)=2246.155 E(IMPR)=68.186 E(VDW )=1430.813 E(ELEC)=-21792.034 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=19.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17231.200 grad(E)=2.123 E(BOND)=558.361 E(ANGL)=243.733 | | E(DIHE)=2246.285 E(IMPR)=66.390 E(VDW )=1427.480 E(ELEC)=-21795.507 | | E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=18.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-17232.133 grad(E)=2.680 E(BOND)=558.909 E(ANGL)=243.055 | | E(DIHE)=2246.345 E(IMPR)=67.855 E(VDW )=1426.413 E(ELEC)=-21796.684 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=18.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17241.120 grad(E)=3.176 E(BOND)=560.292 E(ANGL)=240.619 | | E(DIHE)=2246.120 E(IMPR)=69.968 E(VDW )=1422.338 E(ELEC)=-21802.176 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=18.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17242.095 grad(E)=2.333 E(BOND)=559.372 E(ANGL)=240.816 | | E(DIHE)=2246.164 E(IMPR)=67.407 E(VDW )=1423.255 E(ELEC)=-21800.875 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=18.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17252.962 grad(E)=1.762 E(BOND)=559.525 E(ANGL)=239.290 | | E(DIHE)=2246.132 E(IMPR)=65.354 E(VDW )=1420.981 E(ELEC)=-21805.965 | | E(HARM)=0.000 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=18.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17255.559 grad(E)=2.556 E(BOND)=561.306 E(ANGL)=239.077 | | E(DIHE)=2246.135 E(IMPR)=66.760 E(VDW )=1419.374 E(ELEC)=-21809.927 | | E(HARM)=0.000 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=18.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17268.529 grad(E)=2.872 E(BOND)=563.230 E(ANGL)=238.488 | | E(DIHE)=2246.536 E(IMPR)=66.889 E(VDW )=1416.484 E(ELEC)=-21822.039 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=18.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17268.546 grad(E)=2.769 E(BOND)=563.064 E(ANGL)=238.426 | | E(DIHE)=2246.520 E(IMPR)=66.613 E(VDW )=1416.571 E(ELEC)=-21821.613 | | E(HARM)=0.000 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=18.626 | | 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= 0.0002 ----------------------- | Etotal =-17276.645 grad(E)=3.329 E(BOND)=565.521 E(ANGL)=239.360 | | E(DIHE)=2246.590 E(IMPR)=68.776 E(VDW )=1414.669 E(ELEC)=-21833.539 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=18.734 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17277.983 grad(E)=2.297 E(BOND)=564.138 E(ANGL)=238.712 | | E(DIHE)=2246.557 E(IMPR)=65.860 E(VDW )=1415.093 E(ELEC)=-21830.285 | | E(HARM)=0.000 E(CDIH)=3.241 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17286.745 grad(E)=1.424 E(BOND)=563.854 E(ANGL)=237.592 | | E(DIHE)=2246.209 E(IMPR)=64.372 E(VDW )=1414.479 E(ELEC)=-21835.133 | | E(HARM)=0.000 E(CDIH)=3.095 E(NCS )=0.000 E(NOE )=18.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17287.966 grad(E)=1.807 E(BOND)=564.883 E(ANGL)=237.511 | | E(DIHE)=2246.034 E(IMPR)=65.203 E(VDW )=1414.264 E(ELEC)=-21837.733 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=18.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17292.190 grad(E)=2.649 E(BOND)=564.107 E(ANGL)=235.980 | | E(DIHE)=2245.579 E(IMPR)=66.695 E(VDW )=1414.335 E(ELEC)=-21840.772 | | E(HARM)=0.000 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=18.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-17292.661 grad(E)=1.964 E(BOND)=564.034 E(ANGL)=236.187 | | E(DIHE)=2245.684 E(IMPR)=65.308 E(VDW )=1414.291 E(ELEC)=-21840.042 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=18.920 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17298.102 grad(E)=1.507 E(BOND)=562.867 E(ANGL)=235.056 | | E(DIHE)=2245.477 E(IMPR)=64.364 E(VDW )=1414.629 E(ELEC)=-21842.490 | | E(HARM)=0.000 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=19.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17298.243 grad(E)=1.753 E(BOND)=562.842 E(ANGL)=234.960 | | E(DIHE)=2245.441 E(IMPR)=64.730 E(VDW )=1414.713 E(ELEC)=-21842.951 | | E(HARM)=0.000 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=19.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17304.624 grad(E)=1.327 E(BOND)=561.501 E(ANGL)=234.257 | | E(DIHE)=2245.328 E(IMPR)=63.694 E(VDW )=1415.298 E(ELEC)=-21846.937 | | E(HARM)=0.000 E(CDIH)=3.069 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-17306.124 grad(E)=1.926 E(BOND)=561.334 E(ANGL)=234.351 | | E(DIHE)=2245.255 E(IMPR)=64.657 E(VDW )=1415.874 E(ELEC)=-21850.013 | | E(HARM)=0.000 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=19.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17311.515 grad(E)=2.401 E(BOND)=560.918 E(ANGL)=235.898 | | E(DIHE)=2244.260 E(IMPR)=65.786 E(VDW )=1417.045 E(ELEC)=-21858.183 | | E(HARM)=0.000 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=19.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17312.114 grad(E)=1.764 E(BOND)=560.618 E(ANGL)=235.289 | | E(DIHE)=2244.491 E(IMPR)=64.334 E(VDW )=1416.709 E(ELEC)=-21856.225 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=19.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17317.096 grad(E)=1.428 E(BOND)=560.052 E(ANGL)=235.879 | | E(DIHE)=2244.045 E(IMPR)=63.897 E(VDW )=1417.474 E(ELEC)=-21861.208 | | E(HARM)=0.000 E(CDIH)=3.129 E(NCS )=0.000 E(NOE )=19.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17317.097 grad(E)=1.416 E(BOND)=560.045 E(ANGL)=235.869 | | E(DIHE)=2244.049 E(IMPR)=63.877 E(VDW )=1417.466 E(ELEC)=-21861.166 | | E(HARM)=0.000 E(CDIH)=3.130 E(NCS )=0.000 E(NOE )=19.634 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17320.930 grad(E)=1.290 E(BOND)=559.096 E(ANGL)=235.147 | | E(DIHE)=2243.923 E(IMPR)=63.394 E(VDW )=1418.040 E(ELEC)=-21863.324 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=19.709 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17321.079 grad(E)=1.563 E(BOND)=559.043 E(ANGL)=235.094 | | E(DIHE)=2243.897 E(IMPR)=63.725 E(VDW )=1418.195 E(ELEC)=-21863.841 | | E(HARM)=0.000 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=19.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17324.186 grad(E)=2.073 E(BOND)=558.520 E(ANGL)=233.908 | | E(DIHE)=2243.840 E(IMPR)=64.614 E(VDW )=1419.170 E(ELEC)=-21867.121 | | E(HARM)=0.000 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=19.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17324.344 grad(E)=1.675 E(BOND)=558.517 E(ANGL)=234.054 | | E(DIHE)=2243.848 E(IMPR)=63.921 E(VDW )=1418.980 E(ELEC)=-21866.532 | | E(HARM)=0.000 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=19.759 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17329.222 grad(E)=1.132 E(BOND)=558.537 E(ANGL)=233.018 | | E(DIHE)=2243.744 E(IMPR)=63.025 E(VDW )=1419.969 E(ELEC)=-21870.404 | | E(HARM)=0.000 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=19.742 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-17330.799 grad(E)=1.526 E(BOND)=559.587 E(ANGL)=232.708 | | E(DIHE)=2243.664 E(IMPR)=63.414 E(VDW )=1421.065 E(ELEC)=-21874.167 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=19.733 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-17333.934 grad(E)=2.574 E(BOND)=561.713 E(ANGL)=232.783 | | E(DIHE)=2243.369 E(IMPR)=65.484 E(VDW )=1423.076 E(ELEC)=-21883.078 | | E(HARM)=0.000 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=19.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-17334.585 grad(E)=1.764 E(BOND)=560.839 E(ANGL)=232.602 | | E(DIHE)=2243.449 E(IMPR)=63.777 E(VDW )=1422.447 E(ELEC)=-21880.473 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=19.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17339.333 grad(E)=1.089 E(BOND)=562.582 E(ANGL)=233.023 | | E(DIHE)=2243.409 E(IMPR)=62.475 E(VDW )=1423.896 E(ELEC)=-21887.251 | | E(HARM)=0.000 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=19.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-17339.661 grad(E)=1.329 E(BOND)=563.585 E(ANGL)=233.404 | | E(DIHE)=2243.403 E(IMPR)=62.605 E(VDW )=1424.435 E(ELEC)=-21889.550 | | E(HARM)=0.000 E(CDIH)=2.994 E(NCS )=0.000 E(NOE )=19.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17343.241 grad(E)=1.214 E(BOND)=563.438 E(ANGL)=232.896 | | E(DIHE)=2243.218 E(IMPR)=62.196 E(VDW )=1425.655 E(ELEC)=-21892.932 | | E(HARM)=0.000 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=19.296 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17343.464 grad(E)=1.545 E(BOND)=563.620 E(ANGL)=232.866 | | E(DIHE)=2243.165 E(IMPR)=62.581 E(VDW )=1426.071 E(ELEC)=-21894.006 | | E(HARM)=0.000 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=19.245 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17346.662 grad(E)=1.407 E(BOND)=564.005 E(ANGL)=232.355 | | E(DIHE)=2242.830 E(IMPR)=62.244 E(VDW )=1427.840 E(ELEC)=-21897.943 | | E(HARM)=0.000 E(CDIH)=3.016 E(NCS )=0.000 E(NOE )=18.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17346.745 grad(E)=1.195 E(BOND)=563.826 E(ANGL)=232.354 | | E(DIHE)=2242.873 E(IMPR)=61.987 E(VDW )=1427.584 E(ELEC)=-21897.406 | | E(HARM)=0.000 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=19.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17349.561 grad(E)=0.850 E(BOND)=563.866 E(ANGL)=231.939 | | E(DIHE)=2242.800 E(IMPR)=61.738 E(VDW )=1428.682 E(ELEC)=-21900.414 | | E(HARM)=0.000 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=18.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17350.219 grad(E)=1.190 E(BOND)=564.338 E(ANGL)=231.897 | | E(DIHE)=2242.754 E(IMPR)=62.264 E(VDW )=1429.572 E(ELEC)=-21902.721 | | E(HARM)=0.000 E(CDIH)=2.896 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-17352.425 grad(E)=1.932 E(BOND)=564.974 E(ANGL)=232.293 | | E(DIHE)=2242.415 E(IMPR)=63.330 E(VDW )=1431.767 E(ELEC)=-21908.709 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=18.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-17352.753 grad(E)=1.385 E(BOND)=564.630 E(ANGL)=232.070 | | E(DIHE)=2242.499 E(IMPR)=62.463 E(VDW )=1431.166 E(ELEC)=-21907.128 | | E(HARM)=0.000 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=18.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17355.416 grad(E)=1.207 E(BOND)=564.558 E(ANGL)=232.210 | | E(DIHE)=2242.284 E(IMPR)=62.449 E(VDW )=1432.853 E(ELEC)=-21911.297 | | E(HARM)=0.000 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=18.519 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17355.423 grad(E)=1.269 E(BOND)=564.579 E(ANGL)=232.235 | | E(DIHE)=2242.273 E(IMPR)=62.536 E(VDW )=1432.946 E(ELEC)=-21911.519 | | E(HARM)=0.000 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=18.514 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17358.266 grad(E)=1.010 E(BOND)=563.518 E(ANGL)=231.431 | | E(DIHE)=2242.306 E(IMPR)=62.277 E(VDW )=1434.542 E(ELEC)=-21913.883 | | E(HARM)=0.000 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=18.445 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17358.486 grad(E)=1.299 E(BOND)=563.352 E(ANGL)=231.271 | | E(DIHE)=2242.323 E(IMPR)=62.611 E(VDW )=1435.148 E(ELEC)=-21914.744 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=18.422 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17359.964 grad(E)=1.758 E(BOND)=561.880 E(ANGL)=230.166 | | E(DIHE)=2242.412 E(IMPR)=63.297 E(VDW )=1437.543 E(ELEC)=-21916.753 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=18.345 | | 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= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17360.504 grad(E)=1.070 E(BOND)=562.187 E(ANGL)=230.413 | | E(DIHE)=2242.378 E(IMPR)=62.374 E(VDW )=1436.705 E(ELEC)=-21916.070 | | E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=18.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17362.500 grad(E)=0.700 E(BOND)=561.713 E(ANGL)=230.051 | | E(DIHE)=2242.288 E(IMPR)=61.926 E(VDW )=1437.869 E(ELEC)=-21917.764 | | E(HARM)=0.000 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=18.349 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-17363.037 grad(E)=0.923 E(BOND)=561.696 E(ANGL)=230.003 | | E(DIHE)=2242.220 E(IMPR)=62.010 E(VDW )=1438.892 E(ELEC)=-21919.205 | | E(HARM)=0.000 E(CDIH)=3.013 E(NCS )=0.000 E(NOE )=18.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-17365.058 grad(E)=1.084 E(BOND)=562.584 E(ANGL)=229.899 | | E(DIHE)=2242.230 E(IMPR)=62.052 E(VDW )=1440.650 E(ELEC)=-21923.857 | | E(HARM)=0.000 E(CDIH)=3.053 E(NCS )=0.000 E(NOE )=18.332 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17365.069 grad(E)=1.167 E(BOND)=562.688 E(ANGL)=229.912 | | E(DIHE)=2242.231 E(IMPR)=62.142 E(VDW )=1440.792 E(ELEC)=-21924.222 | | E(HARM)=0.000 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=18.332 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17366.870 grad(E)=1.227 E(BOND)=563.902 E(ANGL)=229.878 | | E(DIHE)=2242.426 E(IMPR)=61.946 E(VDW )=1442.788 E(ELEC)=-21929.297 | | E(HARM)=0.000 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=18.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17366.893 grad(E)=1.095 E(BOND)=563.740 E(ANGL)=229.856 | | E(DIHE)=2242.405 E(IMPR)=61.828 E(VDW )=1442.579 E(ELEC)=-21928.777 | | E(HARM)=0.000 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=18.361 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17369.009 grad(E)=0.843 E(BOND)=563.920 E(ANGL)=229.408 | | E(DIHE)=2242.507 E(IMPR)=61.581 E(VDW )=1444.168 E(ELEC)=-21932.098 | | E(HARM)=0.000 E(CDIH)=3.079 E(NCS )=0.000 E(NOE )=18.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17369.246 grad(E)=1.126 E(BOND)=564.180 E(ANGL)=229.311 | | E(DIHE)=2242.559 E(IMPR)=61.891 E(VDW )=1444.929 E(ELEC)=-21933.641 | | E(HARM)=0.000 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=18.460 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17370.796 grad(E)=1.443 E(BOND)=564.253 E(ANGL)=228.871 | | E(DIHE)=2242.501 E(IMPR)=62.426 E(VDW )=1447.268 E(ELEC)=-21937.718 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=18.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-17371.000 grad(E)=1.037 E(BOND)=564.123 E(ANGL)=228.911 | | E(DIHE)=2242.513 E(IMPR)=61.897 E(VDW )=1446.660 E(ELEC)=-21936.683 | | E(HARM)=0.000 E(CDIH)=3.013 E(NCS )=0.000 E(NOE )=18.566 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17372.749 grad(E)=0.832 E(BOND)=564.206 E(ANGL)=228.807 | | E(DIHE)=2242.360 E(IMPR)=61.543 E(VDW )=1448.119 E(ELEC)=-21939.481 | | E(HARM)=0.000 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=18.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17372.804 grad(E)=0.984 E(BOND)=564.298 E(ANGL)=228.829 | | E(DIHE)=2242.329 E(IMPR)=61.653 E(VDW )=1448.435 E(ELEC)=-21940.071 | | E(HARM)=0.000 E(CDIH)=3.029 E(NCS )=0.000 E(NOE )=18.694 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17374.468 grad(E)=0.996 E(BOND)=565.094 E(ANGL)=228.914 | | E(DIHE)=2242.163 E(IMPR)=61.665 E(VDW )=1450.088 E(ELEC)=-21944.317 | | E(HARM)=0.000 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=18.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17374.469 grad(E)=1.021 E(BOND)=565.123 E(ANGL)=228.921 | | E(DIHE)=2242.159 E(IMPR)=61.692 E(VDW )=1450.132 E(ELEC)=-21944.426 | | E(HARM)=0.000 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=18.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17376.191 grad(E)=0.873 E(BOND)=565.935 E(ANGL)=229.159 | | E(DIHE)=2242.145 E(IMPR)=61.624 E(VDW )=1451.946 E(ELEC)=-21949.106 | | E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=18.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17376.193 grad(E)=0.904 E(BOND)=565.977 E(ANGL)=229.176 | | E(DIHE)=2242.145 E(IMPR)=61.657 E(VDW )=1452.013 E(ELEC)=-21949.274 | | E(HARM)=0.000 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=18.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17377.929 grad(E)=0.638 E(BOND)=565.674 E(ANGL)=228.992 | | E(DIHE)=2241.948 E(IMPR)=61.563 E(VDW )=1453.640 E(ELEC)=-21951.916 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=19.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17378.082 grad(E)=0.816 E(BOND)=565.709 E(ANGL)=229.016 | | E(DIHE)=2241.874 E(IMPR)=61.785 E(VDW )=1454.302 E(ELEC)=-21952.965 | | E(HARM)=0.000 E(CDIH)=3.101 E(NCS )=0.000 E(NOE )=19.095 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17379.686 grad(E)=1.053 E(BOND)=564.259 E(ANGL)=228.395 | | E(DIHE)=2241.816 E(IMPR)=61.801 E(VDW )=1456.201 E(ELEC)=-21954.496 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=19.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17379.689 grad(E)=1.099 E(BOND)=564.212 E(ANGL)=228.379 | | E(DIHE)=2241.814 E(IMPR)=61.839 E(VDW )=1456.285 E(ELEC)=-21954.563 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=19.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17380.862 grad(E)=1.105 E(BOND)=563.371 E(ANGL)=228.304 | | E(DIHE)=2241.755 E(IMPR)=61.650 E(VDW )=1458.289 E(ELEC)=-21956.741 | | E(HARM)=0.000 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=19.341 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17380.954 grad(E)=0.838 E(BOND)=563.492 E(ANGL)=228.283 | | E(DIHE)=2241.766 E(IMPR)=61.455 E(VDW )=1457.855 E(ELEC)=-21956.279 | | E(HARM)=0.000 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=19.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0001 ----------------------- | Etotal =-17382.106 grad(E)=0.610 E(BOND)=563.492 E(ANGL)=228.535 | | E(DIHE)=2241.695 E(IMPR)=61.112 E(VDW )=1458.788 E(ELEC)=-21958.232 | | E(HARM)=0.000 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=19.341 | | 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= 82 ------ stepsize= 0.0002 ----------------------- | Etotal =-17382.650 grad(E)=0.884 E(BOND)=563.781 E(ANGL)=229.068 | | E(DIHE)=2241.610 E(IMPR)=61.087 E(VDW )=1460.033 E(ELEC)=-21960.777 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=19.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17383.402 grad(E)=1.384 E(BOND)=564.620 E(ANGL)=229.919 | | E(DIHE)=2241.573 E(IMPR)=61.180 E(VDW )=1462.506 E(ELEC)=-21965.661 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=19.371 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-17383.739 grad(E)=0.832 E(BOND)=564.218 E(ANGL)=229.537 | | E(DIHE)=2241.584 E(IMPR)=60.737 E(VDW )=1461.611 E(ELEC)=-21963.916 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=19.371 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17385.035 grad(E)=0.592 E(BOND)=564.476 E(ANGL)=229.589 | | E(DIHE)=2241.440 E(IMPR)=60.579 E(VDW )=1463.164 E(ELEC)=-21966.665 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=19.346 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-17385.194 grad(E)=0.785 E(BOND)=564.760 E(ANGL)=229.698 | | E(DIHE)=2241.372 E(IMPR)=60.720 E(VDW )=1463.945 E(ELEC)=-21968.024 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=19.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-17386.458 grad(E)=0.932 E(BOND)=564.727 E(ANGL)=229.149 | | E(DIHE)=2241.032 E(IMPR)=61.119 E(VDW )=1466.162 E(ELEC)=-21970.970 | | E(HARM)=0.000 E(CDIH)=3.044 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17386.458 grad(E)=0.917 E(BOND)=564.723 E(ANGL)=229.156 | | E(DIHE)=2241.038 E(IMPR)=61.099 E(VDW )=1466.125 E(ELEC)=-21970.921 | | E(HARM)=0.000 E(CDIH)=3.043 E(NCS )=0.000 E(NOE )=19.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17387.724 grad(E)=0.849 E(BOND)=564.850 E(ANGL)=228.751 | | E(DIHE)=2240.879 E(IMPR)=61.157 E(VDW )=1468.486 E(ELEC)=-21974.205 | | E(HARM)=0.000 E(CDIH)=3.129 E(NCS )=0.000 E(NOE )=19.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17387.724 grad(E)=0.850 E(BOND)=564.850 E(ANGL)=228.751 | | E(DIHE)=2240.878 E(IMPR)=61.158 E(VDW )=1468.488 E(ELEC)=-21974.208 | | E(HARM)=0.000 E(CDIH)=3.129 E(NCS )=0.000 E(NOE )=19.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17389.078 grad(E)=0.633 E(BOND)=565.360 E(ANGL)=228.804 | | E(DIHE)=2240.815 E(IMPR)=61.066 E(VDW )=1470.591 E(ELEC)=-21978.063 | | E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=19.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-17389.163 grad(E)=0.791 E(BOND)=565.610 E(ANGL)=228.882 | | E(DIHE)=2240.798 E(IMPR)=61.223 E(VDW )=1471.277 E(ELEC)=-21979.299 | | E(HARM)=0.000 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=19.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-17390.123 grad(E)=1.109 E(BOND)=566.401 E(ANGL)=229.437 | | E(DIHE)=2240.780 E(IMPR)=61.431 E(VDW )=1473.621 E(ELEC)=-21984.070 | | E(HARM)=0.000 E(CDIH)=3.084 E(NCS )=0.000 E(NOE )=19.193 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-17390.175 grad(E)=0.893 E(BOND)=566.209 E(ANGL)=229.305 | | E(DIHE)=2240.782 E(IMPR)=61.247 E(VDW )=1473.184 E(ELEC)=-21983.191 | | E(HARM)=0.000 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=19.195 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17391.278 grad(E)=0.667 E(BOND)=566.799 E(ANGL)=229.736 | | E(DIHE)=2240.744 E(IMPR)=60.905 E(VDW )=1475.064 E(ELEC)=-21986.777 | | E(HARM)=0.000 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=19.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17391.288 grad(E)=0.728 E(BOND)=566.882 E(ANGL)=229.793 | | E(DIHE)=2240.741 E(IMPR)=60.929 E(VDW )=1475.253 E(ELEC)=-21987.132 | | E(HARM)=0.000 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=19.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17392.287 grad(E)=0.632 E(BOND)=566.707 E(ANGL)=229.493 | | E(DIHE)=2240.608 E(IMPR)=60.755 E(VDW )=1476.625 E(ELEC)=-21988.742 | | E(HARM)=0.000 E(CDIH)=3.101 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17392.431 grad(E)=0.895 E(BOND)=566.712 E(ANGL)=229.393 | | E(DIHE)=2240.537 E(IMPR)=60.880 E(VDW )=1477.391 E(ELEC)=-21989.627 | | E(HARM)=0.000 E(CDIH)=3.127 E(NCS )=0.000 E(NOE )=19.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17393.508 grad(E)=0.800 E(BOND)=566.379 E(ANGL)=228.880 | | E(DIHE)=2240.457 E(IMPR)=60.604 E(VDW )=1479.608 E(ELEC)=-21991.732 | | E(HARM)=0.000 E(CDIH)=3.175 E(NCS )=0.000 E(NOE )=19.120 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17393.512 grad(E)=0.754 E(BOND)=566.384 E(ANGL)=228.899 | | E(DIHE)=2240.461 E(IMPR)=60.581 E(VDW )=1479.485 E(ELEC)=-21991.616 | | E(HARM)=0.000 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=19.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17394.646 grad(E)=0.538 E(BOND)=566.230 E(ANGL)=228.655 | | E(DIHE)=2240.597 E(IMPR)=60.451 E(VDW )=1480.994 E(ELEC)=-21993.787 | | E(HARM)=0.000 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=19.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0002 ----------------------- | Etotal =-17394.966 grad(E)=0.763 E(BOND)=566.300 E(ANGL)=228.586 | | E(DIHE)=2240.721 E(IMPR)=60.629 E(VDW )=1482.346 E(ELEC)=-21995.696 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=19.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17395.837 grad(E)=1.145 E(BOND)=566.731 E(ANGL)=228.878 | | E(DIHE)=2240.735 E(IMPR)=61.041 E(VDW )=1485.229 E(ELEC)=-22000.596 | | E(HARM)=0.000 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=19.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-17396.004 grad(E)=0.788 E(BOND)=566.525 E(ANGL)=228.742 | | E(DIHE)=2240.729 E(IMPR)=60.659 E(VDW )=1484.395 E(ELEC)=-21999.197 | | E(HARM)=0.000 E(CDIH)=3.016 E(NCS )=0.000 E(NOE )=19.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17396.888 grad(E)=0.887 E(BOND)=566.700 E(ANGL)=228.780 | | E(DIHE)=2240.724 E(IMPR)=60.734 E(VDW )=1486.505 E(ELEC)=-22002.587 | | E(HARM)=0.000 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=19.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17396.908 grad(E)=0.766 E(BOND)=566.648 E(ANGL)=228.759 | | E(DIHE)=2240.724 E(IMPR)=60.640 E(VDW )=1486.230 E(ELEC)=-22002.151 | | E(HARM)=0.000 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=19.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17397.802 grad(E)=0.705 E(BOND)=566.495 E(ANGL)=228.454 | | E(DIHE)=2240.809 E(IMPR)=60.418 E(VDW )=1488.000 E(ELEC)=-22004.340 | | E(HARM)=0.000 E(CDIH)=3.137 E(NCS )=0.000 E(NOE )=19.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17397.804 grad(E)=0.740 E(BOND)=566.497 E(ANGL)=228.444 | | E(DIHE)=2240.814 E(IMPR)=60.433 E(VDW )=1488.091 E(ELEC)=-22004.451 | | E(HARM)=0.000 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=19.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17398.658 grad(E)=0.714 E(BOND)=566.055 E(ANGL)=227.895 | | E(DIHE)=2240.909 E(IMPR)=60.359 E(VDW )=1489.813 E(ELEC)=-22006.107 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=19.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17398.659 grad(E)=0.731 E(BOND)=566.049 E(ANGL)=227.885 | | E(DIHE)=2240.911 E(IMPR)=60.370 E(VDW )=1489.854 E(ELEC)=-22006.145 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=19.284 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17399.762 grad(E)=0.497 E(BOND)=565.953 E(ANGL)=227.478 | | E(DIHE)=2240.939 E(IMPR)=60.248 E(VDW )=1491.564 E(ELEC)=-22008.353 | | E(HARM)=0.000 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=19.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-17399.889 grad(E)=0.645 E(BOND)=566.038 E(ANGL)=227.365 | | E(DIHE)=2240.955 E(IMPR)=60.357 E(VDW )=1492.382 E(ELEC)=-22009.394 | | E(HARM)=0.000 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=19.348 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-17401.065 grad(E)=0.631 E(BOND)=566.825 E(ANGL)=227.542 | | E(DIHE)=2240.799 E(IMPR)=60.407 E(VDW )=1494.243 E(ELEC)=-22013.367 | | E(HARM)=0.000 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=19.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17401.130 grad(E)=0.795 E(BOND)=567.155 E(ANGL)=227.653 | | E(DIHE)=2240.755 E(IMPR)=60.533 E(VDW )=1494.801 E(ELEC)=-22014.541 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=19.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-17401.506 grad(E)=1.317 E(BOND)=568.141 E(ANGL)=228.045 | | E(DIHE)=2240.605 E(IMPR)=60.977 E(VDW )=1497.156 E(ELEC)=-22018.997 | | E(HARM)=0.000 E(CDIH)=3.152 E(NCS )=0.000 E(NOE )=19.415 | | 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= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-17401.862 grad(E)=0.704 E(BOND)=567.663 E(ANGL)=227.835 | | E(DIHE)=2240.665 E(IMPR)=60.421 E(VDW )=1496.181 E(ELEC)=-22017.170 | | E(HARM)=0.000 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=19.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17402.722 grad(E)=0.487 E(BOND)=567.493 E(ANGL)=227.738 | | E(DIHE)=2240.618 E(IMPR)=60.261 E(VDW )=1497.176 E(ELEC)=-22018.513 | | E(HARM)=0.000 E(CDIH)=3.091 E(NCS )=0.000 E(NOE )=19.414 | | 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= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-17403.008 grad(E)=0.673 E(BOND)=567.504 E(ANGL)=227.768 | | E(DIHE)=2240.577 E(IMPR)=60.333 E(VDW )=1498.182 E(ELEC)=-22019.848 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=19.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17403.655 grad(E)=1.103 E(BOND)=567.397 E(ANGL)=227.589 | | E(DIHE)=2240.361 E(IMPR)=60.724 E(VDW )=1499.865 E(ELEC)=-22022.052 | | E(HARM)=0.000 E(CDIH)=3.034 E(NCS )=0.000 E(NOE )=19.427 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-17403.765 grad(E)=0.777 E(BOND)=567.375 E(ANGL)=227.608 | | E(DIHE)=2240.419 E(IMPR)=60.417 E(VDW )=1499.396 E(ELEC)=-22021.445 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=19.427 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17404.627 grad(E)=0.619 E(BOND)=567.524 E(ANGL)=227.611 | | E(DIHE)=2240.333 E(IMPR)=60.319 E(VDW )=1500.579 E(ELEC)=-22023.474 | | E(HARM)=0.000 E(CDIH)=3.078 E(NCS )=0.000 E(NOE )=19.404 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17404.644 grad(E)=0.707 E(BOND)=567.576 E(ANGL)=227.628 | | E(DIHE)=2240.320 E(IMPR)=60.374 E(VDW )=1500.770 E(ELEC)=-22023.797 | | E(HARM)=0.000 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=19.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17405.514 grad(E)=0.608 E(BOND)=567.845 E(ANGL)=227.969 | | E(DIHE)=2240.333 E(IMPR)=60.232 E(VDW )=1501.875 E(ELEC)=-22026.252 | | E(HARM)=0.000 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=19.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17405.548 grad(E)=0.735 E(BOND)=567.948 E(ANGL)=228.076 | | E(DIHE)=2240.338 E(IMPR)=60.304 E(VDW )=1502.146 E(ELEC)=-22026.846 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=19.351 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17406.446 grad(E)=0.720 E(BOND)=568.029 E(ANGL)=228.513 | | E(DIHE)=2240.263 E(IMPR)=60.435 E(VDW )=1503.554 E(ELEC)=-22029.646 | | E(HARM)=0.000 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=19.307 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17406.446 grad(E)=0.714 E(BOND)=568.027 E(ANGL)=228.509 | | E(DIHE)=2240.264 E(IMPR)=60.430 E(VDW )=1503.544 E(ELEC)=-22029.625 | | E(HARM)=0.000 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=19.307 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17407.448 grad(E)=0.545 E(BOND)=567.588 E(ANGL)=228.465 | | E(DIHE)=2240.247 E(IMPR)=60.426 E(VDW )=1504.956 E(ELEC)=-22031.429 | | E(HARM)=0.000 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=19.287 | | 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-17407.482 grad(E)=0.648 E(BOND)=567.543 E(ANGL)=228.486 | | E(DIHE)=2240.245 E(IMPR)=60.522 E(VDW )=1505.275 E(ELEC)=-22031.829 | | E(HARM)=0.000 E(CDIH)=2.993 E(NCS )=0.000 E(NOE )=19.283 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17408.335 grad(E)=0.772 E(BOND)=566.797 E(ANGL)=228.090 | | E(DIHE)=2240.261 E(IMPR)=60.644 E(VDW )=1506.739 E(ELEC)=-22033.119 | | E(HARM)=0.000 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=19.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17408.335 grad(E)=0.774 E(BOND)=566.795 E(ANGL)=228.090 | | E(DIHE)=2240.261 E(IMPR)=60.645 E(VDW )=1506.742 E(ELEC)=-22033.121 | | E(HARM)=0.000 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=19.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17409.016 grad(E)=0.792 E(BOND)=566.596 E(ANGL)=227.954 | | E(DIHE)=2240.265 E(IMPR)=60.712 E(VDW )=1508.238 E(ELEC)=-22035.061 | | E(HARM)=0.000 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=19.292 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17409.045 grad(E)=0.647 E(BOND)=566.602 E(ANGL)=227.959 | | E(DIHE)=2240.264 E(IMPR)=60.607 E(VDW )=1507.986 E(ELEC)=-22034.738 | | E(HARM)=0.000 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=19.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17409.760 grad(E)=0.480 E(BOND)=566.842 E(ANGL)=228.032 | | E(DIHE)=2240.228 E(IMPR)=60.500 E(VDW )=1508.855 E(ELEC)=-22036.514 | | E(HARM)=0.000 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=19.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17409.935 grad(E)=0.690 E(BOND)=567.138 E(ANGL)=228.163 | | E(DIHE)=2240.202 E(IMPR)=60.611 E(VDW )=1509.553 E(ELEC)=-22037.918 | | E(HARM)=0.000 E(CDIH)=2.993 E(NCS )=0.000 E(NOE )=19.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-17410.511 grad(E)=0.926 E(BOND)=567.943 E(ANGL)=228.215 | | E(DIHE)=2240.031 E(IMPR)=60.813 E(VDW )=1511.088 E(ELEC)=-22040.979 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=19.377 | | 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= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-17410.592 grad(E)=0.661 E(BOND)=567.693 E(ANGL)=228.171 | | E(DIHE)=2240.074 E(IMPR)=60.606 E(VDW )=1510.684 E(ELEC)=-22040.183 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=19.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17411.424 grad(E)=0.455 E(BOND)=568.113 E(ANGL)=227.878 | | E(DIHE)=2239.965 E(IMPR)=60.536 E(VDW )=1511.697 E(ELEC)=-22042.021 | | E(HARM)=0.000 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=19.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17411.563 grad(E)=0.611 E(BOND)=568.491 E(ANGL)=227.771 | | E(DIHE)=2239.901 E(IMPR)=60.648 E(VDW )=1512.322 E(ELEC)=-22043.137 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=19.456 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17412.294 grad(E)=0.767 E(BOND)=568.500 E(ANGL)=227.119 | | E(DIHE)=2239.858 E(IMPR)=60.697 E(VDW )=1513.705 E(ELEC)=-22044.714 | | E(HARM)=0.000 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=19.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17412.305 grad(E)=0.683 E(BOND)=568.480 E(ANGL)=227.175 | | E(DIHE)=2239.862 E(IMPR)=60.640 E(VDW )=1513.558 E(ELEC)=-22044.549 | | E(HARM)=0.000 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=19.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17413.003 grad(E)=0.671 E(BOND)=568.516 E(ANGL)=226.778 | | E(DIHE)=2239.830 E(IMPR)=60.572 E(VDW )=1514.813 E(ELEC)=-22046.120 | | E(HARM)=0.000 E(CDIH)=3.029 E(NCS )=0.000 E(NOE )=19.578 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17413.006 grad(E)=0.633 E(BOND)=568.505 E(ANGL)=226.795 | | E(DIHE)=2239.832 E(IMPR)=60.550 E(VDW )=1514.744 E(ELEC)=-22046.035 | | E(HARM)=0.000 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=19.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17413.719 grad(E)=0.521 E(BOND)=568.857 E(ANGL)=226.803 | | E(DIHE)=2239.838 E(IMPR)=60.470 E(VDW )=1515.792 E(ELEC)=-22048.111 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=19.611 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17413.745 grad(E)=0.623 E(BOND)=568.971 E(ANGL)=226.827 | | E(DIHE)=2239.841 E(IMPR)=60.529 E(VDW )=1516.034 E(ELEC)=-22048.585 | | E(HARM)=0.000 E(CDIH)=3.020 E(NCS )=0.000 E(NOE )=19.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-17414.286 grad(E)=0.835 E(BOND)=569.460 E(ANGL)=227.013 | | E(DIHE)=2239.851 E(IMPR)=60.670 E(VDW )=1517.289 E(ELEC)=-22051.234 | | E(HARM)=0.000 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=19.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17414.321 grad(E)=0.658 E(BOND)=569.336 E(ANGL)=226.958 | | E(DIHE)=2239.848 E(IMPR)=60.550 E(VDW )=1517.039 E(ELEC)=-22050.711 | | E(HARM)=0.000 E(CDIH)=3.010 E(NCS )=0.000 E(NOE )=19.649 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17414.993 grad(E)=0.493 E(BOND)=569.456 E(ANGL)=227.028 | | E(DIHE)=2239.796 E(IMPR)=60.449 E(VDW )=1518.028 E(ELEC)=-22052.431 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=19.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17415.013 grad(E)=0.578 E(BOND)=569.509 E(ANGL)=227.059 | | E(DIHE)=2239.786 E(IMPR)=60.495 E(VDW )=1518.231 E(ELEC)=-22052.780 | | E(HARM)=0.000 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=19.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17415.631 grad(E)=0.591 E(BOND)=568.959 E(ANGL)=226.764 | | E(DIHE)=2239.729 E(IMPR)=60.498 E(VDW )=1519.093 E(ELEC)=-22053.370 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=19.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17415.646 grad(E)=0.690 E(BOND)=568.881 E(ANGL)=226.724 | | E(DIHE)=2239.720 E(IMPR)=60.557 E(VDW )=1519.251 E(ELEC)=-22053.477 | | E(HARM)=0.000 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=19.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17416.324 grad(E)=0.517 E(BOND)=568.153 E(ANGL)=226.324 | | E(DIHE)=2239.721 E(IMPR)=60.415 E(VDW )=1520.243 E(ELEC)=-22053.878 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=19.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17416.327 grad(E)=0.555 E(BOND)=568.108 E(ANGL)=226.300 | | E(DIHE)=2239.721 E(IMPR)=60.432 E(VDW )=1520.321 E(ELEC)=-22053.909 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=19.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17417.000 grad(E)=0.391 E(BOND)=567.964 E(ANGL)=226.286 | | E(DIHE)=2239.717 E(IMPR)=60.322 E(VDW )=1520.976 E(ELEC)=-22054.946 | | E(HARM)=0.000 E(CDIH)=2.990 E(NCS )=0.000 E(NOE )=19.690 | | 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= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-17417.261 grad(E)=0.546 E(BOND)=567.999 E(ANGL)=226.394 | | E(DIHE)=2239.717 E(IMPR)=60.341 E(VDW )=1521.724 E(ELEC)=-22056.102 | | E(HARM)=0.000 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=19.682 | | 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= 155 ------ stepsize= 0.0004 ----------------------- | Etotal =-17417.531 grad(E)=1.200 E(BOND)=568.582 E(ANGL)=227.201 | | E(DIHE)=2239.712 E(IMPR)=60.480 E(VDW )=1523.005 E(ELEC)=-22059.206 | | E(HARM)=0.000 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=19.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0002 ----------------------- | Etotal =-17417.794 grad(E)=0.667 E(BOND)=568.272 E(ANGL)=226.826 | | E(DIHE)=2239.712 E(IMPR)=60.171 E(VDW )=1522.471 E(ELEC)=-22057.928 | | E(HARM)=0.000 E(CDIH)=2.996 E(NCS )=0.000 E(NOE )=19.686 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17418.387 grad(E)=0.499 E(BOND)=568.618 E(ANGL)=227.213 | | E(DIHE)=2239.694 E(IMPR)=59.949 E(VDW )=1523.182 E(ELEC)=-22059.758 | | E(HARM)=0.000 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=19.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17418.395 grad(E)=0.557 E(BOND)=568.680 E(ANGL)=227.274 | | E(DIHE)=2239.692 E(IMPR)=59.959 E(VDW )=1523.275 E(ELEC)=-22059.994 | | E(HARM)=0.000 E(CDIH)=3.018 E(NCS )=0.000 E(NOE )=19.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17418.927 grad(E)=0.468 E(BOND)=568.681 E(ANGL)=227.080 | | E(DIHE)=2239.656 E(IMPR)=60.041 E(VDW )=1523.801 E(ELEC)=-22060.920 | | E(HARM)=0.000 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=19.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17418.968 grad(E)=0.605 E(BOND)=568.714 E(ANGL)=227.029 | | E(DIHE)=2239.644 E(IMPR)=60.168 E(VDW )=1523.997 E(ELEC)=-22061.259 | | E(HARM)=0.000 E(CDIH)=3.020 E(NCS )=0.000 E(NOE )=19.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17419.563 grad(E)=0.521 E(BOND)=568.626 E(ANGL)=226.497 | | E(DIHE)=2239.645 E(IMPR)=60.288 E(VDW )=1524.742 E(ELEC)=-22062.100 | | E(HARM)=0.000 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=19.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17419.564 grad(E)=0.540 E(BOND)=568.628 E(ANGL)=226.480 | | E(DIHE)=2239.645 E(IMPR)=60.305 E(VDW )=1524.771 E(ELEC)=-22062.132 | | E(HARM)=0.000 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=19.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17420.144 grad(E)=0.439 E(BOND)=568.807 E(ANGL)=226.383 | | E(DIHE)=2239.621 E(IMPR)=60.225 E(VDW )=1525.396 E(ELEC)=-22063.301 | | E(HARM)=0.000 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=19.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17420.175 grad(E)=0.544 E(BOND)=568.894 E(ANGL)=226.377 | | E(DIHE)=2239.615 E(IMPR)=60.277 E(VDW )=1525.580 E(ELEC)=-22063.640 | | E(HARM)=0.000 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=19.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17420.635 grad(E)=0.765 E(BOND)=569.494 E(ANGL)=226.853 | | E(DIHE)=2239.468 E(IMPR)=60.295 E(VDW )=1526.308 E(ELEC)=-22065.772 | | E(HARM)=0.000 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=19.687 | | 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= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-17420.665 grad(E)=0.604 E(BOND)=569.351 E(ANGL)=226.744 | | E(DIHE)=2239.497 E(IMPR)=60.214 E(VDW )=1526.162 E(ELEC)=-22065.351 | | E(HARM)=0.000 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=19.692 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17421.233 grad(E)=0.444 E(BOND)=569.723 E(ANGL)=227.161 | | E(DIHE)=2239.436 E(IMPR)=59.984 E(VDW )=1526.692 E(ELEC)=-22066.953 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=19.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17421.248 grad(E)=0.516 E(BOND)=569.816 E(ANGL)=227.254 | | E(DIHE)=2239.425 E(IMPR)=59.994 E(VDW )=1526.795 E(ELEC)=-22067.256 | | E(HARM)=0.000 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=19.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17421.808 grad(E)=0.438 E(BOND)=569.522 E(ANGL)=227.226 | | E(DIHE)=2239.405 E(IMPR)=59.886 E(VDW )=1527.248 E(ELEC)=-22067.801 | | E(HARM)=0.000 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=19.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17421.870 grad(E)=0.594 E(BOND)=569.443 E(ANGL)=227.251 | | E(DIHE)=2239.397 E(IMPR)=59.929 E(VDW )=1527.462 E(ELEC)=-22068.052 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=19.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17422.119 grad(E)=0.916 E(BOND)=568.819 E(ANGL)=227.141 | | E(DIHE)=2239.409 E(IMPR)=60.091 E(VDW )=1528.113 E(ELEC)=-22068.352 | | E(HARM)=0.000 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=19.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-17422.258 grad(E)=0.528 E(BOND)=569.016 E(ANGL)=227.160 | | E(DIHE)=2239.404 E(IMPR)=59.862 E(VDW )=1527.866 E(ELEC)=-22068.241 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=19.636 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17422.711 grad(E)=0.369 E(BOND)=568.713 E(ANGL)=227.103 | | E(DIHE)=2239.431 E(IMPR)=59.797 E(VDW )=1528.153 E(ELEC)=-22068.559 | | E(HARM)=0.000 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=19.626 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17422.849 grad(E)=0.516 E(BOND)=568.515 E(ANGL)=227.100 | | E(DIHE)=2239.458 E(IMPR)=59.874 E(VDW )=1528.428 E(ELEC)=-22068.854 | | E(HARM)=0.000 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=19.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17423.371 grad(E)=0.597 E(BOND)=568.776 E(ANGL)=227.297 | | E(DIHE)=2239.390 E(IMPR)=60.075 E(VDW )=1528.865 E(ELEC)=-22070.397 | | E(HARM)=0.000 E(CDIH)=3.016 E(NCS )=0.000 E(NOE )=19.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17423.374 grad(E)=0.553 E(BOND)=568.748 E(ANGL)=227.277 | | E(DIHE)=2239.394 E(IMPR)=60.038 E(VDW )=1528.833 E(ELEC)=-22070.287 | | E(HARM)=0.000 E(CDIH)=3.016 E(NCS )=0.000 E(NOE )=19.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17423.848 grad(E)=0.578 E(BOND)=568.996 E(ANGL)=227.420 | | E(DIHE)=2239.356 E(IMPR)=60.159 E(VDW )=1529.211 E(ELEC)=-22071.619 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=19.589 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17423.853 grad(E)=0.524 E(BOND)=568.964 E(ANGL)=227.400 | | E(DIHE)=2239.359 E(IMPR)=60.121 E(VDW )=1529.177 E(ELEC)=-22071.501 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=19.591 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17424.373 grad(E)=0.385 E(BOND)=568.898 E(ANGL)=227.440 | | E(DIHE)=2239.303 E(IMPR)=60.014 E(VDW )=1529.504 E(ELEC)=-22072.140 | | E(HARM)=0.000 E(CDIH)=3.038 E(NCS )=0.000 E(NOE )=19.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17424.399 grad(E)=0.471 E(BOND)=568.912 E(ANGL)=227.472 | | E(DIHE)=2239.288 E(IMPR)=60.044 E(VDW )=1529.599 E(ELEC)=-22072.320 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=19.566 | | 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= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17424.867 grad(E)=0.542 E(BOND)=568.401 E(ANGL)=227.275 | | E(DIHE)=2239.132 E(IMPR)=60.072 E(VDW )=1529.879 E(ELEC)=-22072.197 | | E(HARM)=0.000 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=19.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17424.869 grad(E)=0.573 E(BOND)=568.377 E(ANGL)=227.267 | | E(DIHE)=2239.122 E(IMPR)=60.088 E(VDW )=1529.896 E(ELEC)=-22072.190 | | E(HARM)=0.000 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=19.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17425.236 grad(E)=0.588 E(BOND)=568.238 E(ANGL)=227.133 | | E(DIHE)=2238.988 E(IMPR)=60.157 E(VDW )=1530.140 E(ELEC)=-22072.457 | | E(HARM)=0.000 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=19.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17425.255 grad(E)=0.473 E(BOND)=568.247 E(ANGL)=227.147 | | E(DIHE)=2239.011 E(IMPR)=60.089 E(VDW )=1530.095 E(ELEC)=-22072.410 | | E(HARM)=0.000 E(CDIH)=3.029 E(NCS )=0.000 E(NOE )=19.537 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17425.639 grad(E)=0.363 E(BOND)=568.563 E(ANGL)=227.158 | | E(DIHE)=2238.952 E(IMPR)=60.130 E(VDW )=1530.182 E(ELEC)=-22073.214 | | E(HARM)=0.000 E(CDIH)=3.038 E(NCS )=0.000 E(NOE )=19.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17425.749 grad(E)=0.541 E(BOND)=568.908 E(ANGL)=227.208 | | E(DIHE)=2238.900 E(IMPR)=60.283 E(VDW )=1530.265 E(ELEC)=-22073.926 | | E(HARM)=0.000 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=19.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17426.096 grad(E)=0.607 E(BOND)=569.667 E(ANGL)=227.396 | | E(DIHE)=2238.823 E(IMPR)=60.340 E(VDW )=1530.456 E(ELEC)=-22075.443 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=19.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-17426.129 grad(E)=0.450 E(BOND)=569.472 E(ANGL)=227.339 | | E(DIHE)=2238.840 E(IMPR)=60.252 E(VDW )=1530.410 E(ELEC)=-22075.095 | | E(HARM)=0.000 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=19.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17426.527 grad(E)=0.325 E(BOND)=569.517 E(ANGL)=227.350 | | E(DIHE)=2238.890 E(IMPR)=60.080 E(VDW )=1530.538 E(ELEC)=-22075.567 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=19.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0002 ----------------------- | Etotal =-17426.672 grad(E)=0.468 E(BOND)=569.661 E(ANGL)=227.420 | | E(DIHE)=2238.945 E(IMPR)=60.006 E(VDW )=1530.682 E(ELEC)=-22076.068 | | E(HARM)=0.000 E(CDIH)=3.018 E(NCS )=0.000 E(NOE )=19.665 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17426.859 grad(E)=0.902 E(BOND)=569.469 E(ANGL)=227.208 | | E(DIHE)=2238.932 E(IMPR)=60.142 E(VDW )=1530.929 E(ELEC)=-22076.279 | | E(HARM)=0.000 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=19.726 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-17427.000 grad(E)=0.513 E(BOND)=569.512 E(ANGL)=227.269 | | E(DIHE)=2238.936 E(IMPR)=59.936 E(VDW )=1530.827 E(ELEC)=-22076.197 | | E(HARM)=0.000 E(CDIH)=3.016 E(NCS )=0.000 E(NOE )=19.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17427.418 grad(E)=0.347 E(BOND)=569.292 E(ANGL)=227.066 | | E(DIHE)=2238.896 E(IMPR)=59.799 E(VDW )=1530.947 E(ELEC)=-22076.178 | | E(HARM)=0.000 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=19.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17427.454 grad(E)=0.439 E(BOND)=569.243 E(ANGL)=227.010 | | E(DIHE)=2238.881 E(IMPR)=59.809 E(VDW )=1530.996 E(ELEC)=-22076.169 | | E(HARM)=0.000 E(CDIH)=3.034 E(NCS )=0.000 E(NOE )=19.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17427.817 grad(E)=0.475 E(BOND)=569.273 E(ANGL)=227.063 | | E(DIHE)=2238.843 E(IMPR)=59.781 E(VDW )=1531.121 E(ELEC)=-22076.695 | | E(HARM)=0.000 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=19.770 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17427.821 grad(E)=0.525 E(BOND)=569.283 E(ANGL)=227.074 | | E(DIHE)=2238.839 E(IMPR)=59.801 E(VDW )=1531.136 E(ELEC)=-22076.752 | | E(HARM)=0.000 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=19.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17428.181 grad(E)=0.452 E(BOND)=569.375 E(ANGL)=227.236 | | E(DIHE)=2238.774 E(IMPR)=59.859 E(VDW )=1531.253 E(ELEC)=-22077.487 | | E(HARM)=0.000 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=19.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17428.181 grad(E)=0.443 E(BOND)=569.372 E(ANGL)=227.232 | | E(DIHE)=2238.775 E(IMPR)=59.853 E(VDW )=1531.251 E(ELEC)=-22077.473 | | E(HARM)=0.000 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=19.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17428.515 grad(E)=0.348 E(BOND)=569.216 E(ANGL)=227.210 | | E(DIHE)=2238.765 E(IMPR)=59.875 E(VDW )=1531.288 E(ELEC)=-22077.687 | | E(HARM)=0.000 E(CDIH)=3.006 E(NCS )=0.000 E(NOE )=19.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17428.549 grad(E)=0.461 E(BOND)=569.175 E(ANGL)=227.216 | | E(DIHE)=2238.762 E(IMPR)=59.949 E(VDW )=1531.307 E(ELEC)=-22077.779 | | E(HARM)=0.000 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=19.817 | | 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 | ------------------------------------------------------------------------------- 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. = 0.017, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.4)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.4)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.3)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.3)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 5 GLY HA1 set-j-atoms 6 GLU HN R= 3.196 NOE= 0.00 (- 0.00/+ 2.99) Delta= -0.206 E(NOE)= 2.120 ========== spectrum 1 restraint 717 ========== set-i-atoms 21 SER HA set-j-atoms 65 VAL HN R= 5.476 NOE= 0.00 (- 0.00/+ 5.25) Delta= -0.226 E(NOE)= 2.561 NOEPRI: RMS diff. = 0.017, #(violat.> 0.2)= 2 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.2)= 2 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (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 7 ========== set-i-atoms 5 GLY HA1 set-j-atoms 6 GLU HN R= 3.196 NOE= 0.00 (- 0.00/+ 2.99) Delta= -0.206 E(NOE)= 2.120 ========== spectrum 1 restraint 82 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.064 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.114 E(NOE)= 0.653 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.664 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.144 E(NOE)= 1.037 ========== spectrum 1 restraint 100 ========== set-i-atoms 77 GLU HB1 set-j-atoms 78 ASP HN R= 3.653 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.133 E(NOE)= 0.888 ========== spectrum 1 restraint 123 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.476 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.176 E(NOE)= 1.557 ========== spectrum 1 restraint 201 ========== set-i-atoms 41 ASP HB1 set-j-atoms 91 THR HA R= 5.555 NOE= 0.00 (- 0.00/+ 5.44) Delta= -0.115 E(NOE)= 0.660 ========== spectrum 1 restraint 540 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.490 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.140 E(NOE)= 0.984 ========== spectrum 1 restraint 620 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 3.994 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.104 E(NOE)= 0.539 ========== spectrum 1 restraint 649 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.368 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.138 E(NOE)= 0.956 ========== spectrum 1 restraint 690 ========== set-i-atoms 89 ASP HB1 set-j-atoms 91 THR HN R= 4.350 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.120 E(NOE)= 0.726 ========== spectrum 1 restraint 717 ========== set-i-atoms 21 SER HA set-j-atoms 65 VAL HN R= 5.476 NOE= 0.00 (- 0.00/+ 5.25) Delta= -0.226 E(NOE)= 2.561 ========== spectrum 1 restraint 961 ========== set-i-atoms 14 ILE HN set-j-atoms 23 GLU HB1 23 GLU HB2 R= 6.515 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.135 E(NOE)= 0.915 NOEPRI: RMS diff. = 0.017, #(violat.> 0.1)= 12 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.1)= 12 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 12.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.174542E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.585 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.585259 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 5 CA | 5 C ) 1.465 1.516 -0.051 0.652 250.000 ( 5 C | 6 N ) 1.252 1.329 -0.077 1.464 250.000 ( 7 C | 8 N ) 1.277 1.329 -0.052 0.667 250.000 ( 21 C | 22 N ) 1.271 1.329 -0.058 0.835 250.000 ( 56 C | 57 N ) 1.271 1.329 -0.058 0.843 250.000 ( 61 C | 62 N ) 1.274 1.329 -0.055 0.766 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188163E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 14 HN | 14 N | 14 CA ) 114.172 119.237 -5.065 0.391 50.000 ( 13 C | 14 N | 14 HN ) 125.210 119.249 5.962 0.541 50.000 ( 17 CE | 17 NZ | 17 HZ1 ) 116.214 109.469 6.745 0.693 50.000 ( 40 N | 40 CA | 40 C ) 105.282 111.140 -5.858 2.613 250.000 ( 56 CE | 56 NZ | 56 HZ2 ) 115.501 109.469 6.032 0.554 50.000 ( 61 N | 61 CA | 61 C ) 105.564 111.140 -5.575 2.367 250.000 ( 63 N | 63 CA | 63 C ) 104.657 111.140 -6.483 3.201 250.000 ( 64 C | 65 N | 65 HN ) 112.445 119.249 -6.804 0.705 50.000 ( 68 CB | 68 CA | 68 C ) 116.168 110.109 6.059 2.795 250.000 ( 80 CE | 80 NZ | 80 HZ3 ) 114.635 109.469 5.166 0.406 50.000 ( 88 N | 88 CA | 88 HA ) 103.040 108.051 -5.010 0.382 50.000 ( 88 CZ | 88 NH2 | 88 HH21) 125.591 119.999 5.592 0.476 50.000 ( 88 HH21| 88 NH2 | 88 HH22) 113.008 120.002 -6.994 0.745 50.000 ( 89 HN | 89 N | 89 CA ) 114.226 119.237 -5.011 0.382 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 14 RMS deviation= 1.076 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07573 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 14.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 11 CA | 11 C | 12 N | 12 CA ) 174.918 180.000 5.082 0.787 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) -172.809 180.000 -7.191 1.575 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -173.392 180.000 -6.608 1.330 100.000 0 ( 28 CA | 28 C | 29 N | 29 CA ) 173.997 180.000 6.003 1.098 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 174.710 180.000 5.290 0.852 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 170.798 180.000 9.202 2.579 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 174.340 180.000 5.660 0.976 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 172.556 180.000 7.444 1.688 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) -174.769 180.000 -5.231 0.834 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) 173.656 180.000 6.344 1.226 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -174.602 180.000 -5.398 0.888 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) -173.389 180.000 -6.611 1.331 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 171.426 180.000 8.574 2.239 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -169.439 180.000 -10.561 3.398 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -173.081 180.000 -6.919 1.458 100.000 0 ( 89 CA | 89 C | 90 N | 90 CA ) -174.739 180.000 -5.261 0.843 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.571 180.000 -5.429 0.898 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 17 RMS deviation= 1.290 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.28993 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 17.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4875 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4875 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9397 exclusions, 4287 interactions(1-4) and 5110 GB exclusions NBONDS: found 173404 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3535.132 grad(E)=2.703 E(BOND)=58.982 E(ANGL)=185.666 | | E(DIHE)=447.752 E(IMPR)=59.949 E(VDW )=-495.846 E(ELEC)=-3814.458 | | E(HARM)=0.000 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=19.817 | | 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 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>remarks Structure $label X-PLOR>remarks E-overall: $ener X-PLOR>remarks E-NOE_restraints: $noe X-PLOR>remarks E-CDIH_restraints: $cdih X-PLOR>remarks E-COUP_restraints: $coup X-PLOR>remarks E-SANI_restraints: $sani X-PLOR>remarks E-VEAN_restraints: $vean X-PLOR>remarks RMS-NOE_restraints: $rms_noe X-PLOR>remarks RMS-CDIH_restraints: $rms_cdih X-PLOR>remarks RMS-COUP_restraints: $rms_coup X-PLOR>remarks RMS-SANI_restraints: $rms_sani X-PLOR>remarks RMS-VEAN_restraints: $rms_vean X-PLOR>remarks NOE Acceptance criterium: $accept.noe X-PLOR>remarks NOE violations > $accept.noe: $v_noe X-PLOR>remarks All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): $v_noe_0.5 $v_noe_0.4 $v_noe_0.3 $v_noe_0.2 $v_noe_0.1 X-PLOR>remarks CDIH Acceptance criterium: $accept.cdih X-PLOR>remarks CDIH violations > $accept.cdih: $v_cdih X-PLOR>remarks COUP Acceptance criterium: $accept.coup X-PLOR>remarks COUP violations > $accept.coup: $v_coup X-PLOR>remarks SANI Acceptance criterium: $accept.sani X-PLOR>remarks SANI violations > $accept.sani: $v_sani X-PLOR>remarks VEAN Acceptance criterium: $accept.vean X-PLOR>remarks VEAN violations > $accept.vean: $v_vean X-PLOR> X-PLOR>write coordinates sele= (not resn TIP3) output =$pdb.out.file.1 end SELRPN: 1677 atoms have been selected out of 4875 ASSFIL: file /u/volkman/at1g16640/9valid/9a/refined_input/refined_17.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 4875 current= 0 HEAP: maximum use= 2451267 current use= 822672 X-PLOR: total CPU time= 886.4600 s X-PLOR: entry time at 10:24:09 28-Dec-04 X-PLOR: exit time at 10:38:56 28-Dec-04