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_18.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_18.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_18.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_18.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_18.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 1084.37 COOR>REMARK E-NOE_restraints: 26.0289 COOR>REMARK E-CDIH_restraints: 4.32329 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.000343E-02 COOR>REMARK RMS-CDIH_restraints: 0.701994 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 5 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 08:59:00 created by user: COOR>ATOM 1 HA MET 1 2.151 -1.018 -1.598 1.00 0.00 COOR>ATOM 2 CB MET 1 1.333 0.843 -2.286 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: waterrefine18.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 40.853000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.690000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 10.556000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -27.803000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 33.038000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -9.876000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1680(MAXA= 36000) NBOND= 1703(MAXB= 36000) NTHETA= 3065(MAXT= 36000) NGRP= 105(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= 2328(MAXA= 36000) NBOND= 2135(MAXB= 36000) NTHETA= 3281(MAXT= 36000) NGRP= 321(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= 1680(MAXA= 36000) NBOND= 1703(MAXB= 36000) NTHETA= 3065(MAXT= 36000) NGRP= 105(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= 2328(MAXA= 36000) NBOND= 2135(MAXB= 36000) NTHETA= 3281(MAXT= 36000) NGRP= 321(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= 1680(MAXA= 36000) NBOND= 1703(MAXB= 36000) NTHETA= 3065(MAXT= 36000) NGRP= 105(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= 2328(MAXA= 36000) NBOND= 2135(MAXB= 36000) NTHETA= 3281(MAXT= 36000) NGRP= 321(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= 1752(MAXA= 36000) NBOND= 1751(MAXB= 36000) NTHETA= 3089(MAXT= 36000) NGRP= 129(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= 2400(MAXA= 36000) NBOND= 2183(MAXB= 36000) NTHETA= 3305(MAXT= 36000) NGRP= 345(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= 1911(MAXA= 36000) NBOND= 1857(MAXB= 36000) NTHETA= 3142(MAXT= 36000) NGRP= 182(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= 2559(MAXA= 36000) NBOND= 2289(MAXB= 36000) NTHETA= 3358(MAXT= 36000) NGRP= 398(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= 2013(MAXA= 36000) NBOND= 1925(MAXB= 36000) NTHETA= 3176(MAXT= 36000) NGRP= 216(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= 2661(MAXA= 36000) NBOND= 2357(MAXB= 36000) NTHETA= 3392(MAXT= 36000) NGRP= 432(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= 2013(MAXA= 36000) NBOND= 1925(MAXB= 36000) NTHETA= 3176(MAXT= 36000) NGRP= 216(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= 2661(MAXA= 36000) NBOND= 2357(MAXB= 36000) NTHETA= 3392(MAXT= 36000) NGRP= 432(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= 2088(MAXA= 36000) NBOND= 1975(MAXB= 36000) NTHETA= 3201(MAXT= 36000) NGRP= 241(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= 2736(MAXA= 36000) NBOND= 2407(MAXB= 36000) NTHETA= 3417(MAXT= 36000) NGRP= 457(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= 2202(MAXA= 36000) NBOND= 2051(MAXB= 36000) NTHETA= 3239(MAXT= 36000) NGRP= 279(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= 2850(MAXA= 36000) NBOND= 2483(MAXB= 36000) NTHETA= 3455(MAXT= 36000) NGRP= 495(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= 2232(MAXA= 36000) NBOND= 2071(MAXB= 36000) NTHETA= 3249(MAXT= 36000) NGRP= 289(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= 2880(MAXA= 36000) NBOND= 2503(MAXB= 36000) NTHETA= 3465(MAXT= 36000) NGRP= 505(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= 2232(MAXA= 36000) NBOND= 2071(MAXB= 36000) NTHETA= 3249(MAXT= 36000) NGRP= 289(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= 2880(MAXA= 36000) NBOND= 2503(MAXB= 36000) NTHETA= 3465(MAXT= 36000) NGRP= 505(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= 2232(MAXA= 36000) NBOND= 2071(MAXB= 36000) NTHETA= 3249(MAXT= 36000) NGRP= 289(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= 2880(MAXA= 36000) NBOND= 2503(MAXB= 36000) NTHETA= 3465(MAXT= 36000) NGRP= 505(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= 2232(MAXA= 36000) NBOND= 2071(MAXB= 36000) NTHETA= 3249(MAXT= 36000) NGRP= 289(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= 2880(MAXA= 36000) NBOND= 2503(MAXB= 36000) NTHETA= 3465(MAXT= 36000) NGRP= 505(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= 2232(MAXA= 36000) NBOND= 2071(MAXB= 36000) NTHETA= 3249(MAXT= 36000) NGRP= 289(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= 2880(MAXA= 36000) NBOND= 2503(MAXB= 36000) NTHETA= 3465(MAXT= 36000) NGRP= 505(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= 2232(MAXA= 36000) NBOND= 2071(MAXB= 36000) NTHETA= 3249(MAXT= 36000) NGRP= 289(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= 2880(MAXA= 36000) NBOND= 2503(MAXB= 36000) NTHETA= 3465(MAXT= 36000) NGRP= 505(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= 2277(MAXA= 36000) NBOND= 2101(MAXB= 36000) NTHETA= 3264(MAXT= 36000) NGRP= 304(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= 2925(MAXA= 36000) NBOND= 2533(MAXB= 36000) NTHETA= 3480(MAXT= 36000) NGRP= 520(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= 2469(MAXA= 36000) NBOND= 2229(MAXB= 36000) NTHETA= 3328(MAXT= 36000) NGRP= 368(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3117(MAXA= 36000) NBOND= 2661(MAXB= 36000) NTHETA= 3544(MAXT= 36000) NGRP= 584(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= 2568(MAXA= 36000) NBOND= 2295(MAXB= 36000) NTHETA= 3361(MAXT= 36000) NGRP= 401(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= 3216(MAXA= 36000) NBOND= 2727(MAXB= 36000) NTHETA= 3577(MAXT= 36000) NGRP= 617(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= 2568(MAXA= 36000) NBOND= 2295(MAXB= 36000) NTHETA= 3361(MAXT= 36000) NGRP= 401(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= 3216(MAXA= 36000) NBOND= 2727(MAXB= 36000) NTHETA= 3577(MAXT= 36000) NGRP= 617(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= 2697(MAXA= 36000) NBOND= 2381(MAXB= 36000) NTHETA= 3404(MAXT= 36000) NGRP= 444(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= 3345(MAXA= 36000) NBOND= 2813(MAXB= 36000) NTHETA= 3620(MAXT= 36000) NGRP= 660(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= 2802(MAXA= 36000) NBOND= 2451(MAXB= 36000) NTHETA= 3439(MAXT= 36000) NGRP= 479(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= 3450(MAXA= 36000) NBOND= 2883(MAXB= 36000) NTHETA= 3655(MAXT= 36000) NGRP= 695(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= 3003(MAXA= 36000) NBOND= 2585(MAXB= 36000) NTHETA= 3506(MAXT= 36000) NGRP= 546(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= 3651(MAXA= 36000) NBOND= 3017(MAXB= 36000) NTHETA= 3722(MAXT= 36000) NGRP= 762(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3054(MAXA= 36000) NBOND= 2619(MAXB= 36000) NTHETA= 3523(MAXT= 36000) NGRP= 563(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= 3702(MAXA= 36000) NBOND= 3051(MAXB= 36000) NTHETA= 3739(MAXT= 36000) NGRP= 779(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3093(MAXA= 36000) NBOND= 2645(MAXB= 36000) NTHETA= 3536(MAXT= 36000) NGRP= 576(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= 3741(MAXA= 36000) NBOND= 3077(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 792(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= 3291(MAXA= 36000) NBOND= 2777(MAXB= 36000) NTHETA= 3602(MAXT= 36000) NGRP= 642(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= 3939(MAXA= 36000) NBOND= 3209(MAXB= 36000) NTHETA= 3818(MAXT= 36000) NGRP= 858(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= 3525(MAXA= 36000) NBOND= 2933(MAXB= 36000) NTHETA= 3680(MAXT= 36000) NGRP= 720(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= 4173(MAXA= 36000) NBOND= 3365(MAXB= 36000) NTHETA= 3896(MAXT= 36000) NGRP= 936(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= 3540(MAXA= 36000) NBOND= 2943(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 725(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= 4188(MAXA= 36000) NBOND= 3375(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 941(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= 3540(MAXA= 36000) NBOND= 2943(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 725(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= 4188(MAXA= 36000) NBOND= 3375(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 941(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= 3540(MAXA= 36000) NBOND= 2943(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 725(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= 4188(MAXA= 36000) NBOND= 3375(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 941(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= 3540(MAXA= 36000) NBOND= 2943(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 725(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= 4188(MAXA= 36000) NBOND= 3375(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 941(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= 3540(MAXA= 36000) NBOND= 2943(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 725(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= 4188(MAXA= 36000) NBOND= 3375(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 941(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= 3720(MAXA= 36000) NBOND= 3063(MAXB= 36000) NTHETA= 3745(MAXT= 36000) NGRP= 785(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= 4368(MAXA= 36000) NBOND= 3495(MAXB= 36000) NTHETA= 3961(MAXT= 36000) NGRP= 1001(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= 3912(MAXA= 36000) NBOND= 3191(MAXB= 36000) NTHETA= 3809(MAXT= 36000) NGRP= 849(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4560(MAXA= 36000) NBOND= 3623(MAXB= 36000) NTHETA= 4025(MAXT= 36000) NGRP= 1065(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= 4002(MAXA= 36000) NBOND= 3251(MAXB= 36000) NTHETA= 3839(MAXT= 36000) NGRP= 879(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= 4650(MAXA= 36000) NBOND= 3683(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1095(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= 4002(MAXA= 36000) NBOND= 3251(MAXB= 36000) NTHETA= 3839(MAXT= 36000) NGRP= 879(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= 4650(MAXA= 36000) NBOND= 3683(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1095(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= 4143(MAXA= 36000) NBOND= 3345(MAXB= 36000) NTHETA= 3886(MAXT= 36000) NGRP= 926(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4302(MAXA= 36000) NBOND= 3451(MAXB= 36000) NTHETA= 3939(MAXT= 36000) NGRP= 979(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= 4950(MAXA= 36000) NBOND= 3883(MAXB= 36000) NTHETA= 4155(MAXT= 36000) NGRP= 1195(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= 4530(MAXA= 36000) NBOND= 3603(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 1055(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= 5178(MAXA= 36000) NBOND= 4035(MAXB= 36000) NTHETA= 4231(MAXT= 36000) NGRP= 1271(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= 4536(MAXA= 36000) NBOND= 3607(MAXB= 36000) NTHETA= 4017(MAXT= 36000) NGRP= 1057(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= 5184(MAXA= 36000) NBOND= 4039(MAXB= 36000) NTHETA= 4233(MAXT= 36000) NGRP= 1273(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= 4548(MAXA= 36000) NBOND= 3615(MAXB= 36000) NTHETA= 4021(MAXT= 36000) NGRP= 1061(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= 5196(MAXA= 36000) NBOND= 4047(MAXB= 36000) NTHETA= 4237(MAXT= 36000) NGRP= 1277(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5358(MAXA= 36000) NBOND= 4155(MAXB= 36000) NTHETA= 4291(MAXT= 36000) NGRP= 1331(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= 4896(MAXA= 36000) NBOND= 3847(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 1177(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= 5544(MAXA= 36000) NBOND= 4279(MAXB= 36000) NTHETA= 4353(MAXT= 36000) NGRP= 1393(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= 4914(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1183(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= 5562(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 4359(MAXT= 36000) NGRP= 1399(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= 4914(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1183(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= 5562(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 4359(MAXT= 36000) NGRP= 1399(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= 4914(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1183(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= 5562(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 4359(MAXT= 36000) NGRP= 1399(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= 4914(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1183(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= 5562(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 4359(MAXT= 36000) NGRP= 1399(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= 4914(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1183(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= 5562(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 4359(MAXT= 36000) NGRP= 1399(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= 4914(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1183(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= 5562(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 4359(MAXT= 36000) NGRP= 1399(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= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5565(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 1400(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= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5565(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 1400(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= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5565(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 1400(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= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5565(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 1400(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= 4968(MAXA= 36000) NBOND= 3895(MAXB= 36000) NTHETA= 4161(MAXT= 36000) NGRP= 1201(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= 5616(MAXA= 36000) NBOND= 4327(MAXB= 36000) NTHETA= 4377(MAXT= 36000) NGRP= 1417(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= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(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= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(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= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(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= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(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= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(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= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(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= 4977(MAXA= 36000) NBOND= 3901(MAXB= 36000) NTHETA= 4164(MAXT= 36000) NGRP= 1204(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= 5625(MAXA= 36000) NBOND= 4333(MAXB= 36000) NTHETA= 4380(MAXT= 36000) NGRP= 1420(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= 4977(MAXA= 36000) NBOND= 3901(MAXB= 36000) NTHETA= 4164(MAXT= 36000) NGRP= 1204(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= 5625(MAXA= 36000) NBOND= 4333(MAXB= 36000) NTHETA= 4380(MAXT= 36000) NGRP= 1420(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= 4977(MAXA= 36000) NBOND= 3901(MAXB= 36000) NTHETA= 4164(MAXT= 36000) NGRP= 1204(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= 5625(MAXA= 36000) NBOND= 4333(MAXB= 36000) NTHETA= 4380(MAXT= 36000) NGRP= 1420(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= 4977(MAXA= 36000) NBOND= 3901(MAXB= 36000) NTHETA= 4164(MAXT= 36000) NGRP= 1204(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= 5625(MAXA= 36000) NBOND= 4333(MAXB= 36000) NTHETA= 4380(MAXT= 36000) NGRP= 1420(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= 4977(MAXA= 36000) NBOND= 3901(MAXB= 36000) NTHETA= 4164(MAXT= 36000) NGRP= 1204(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= 5625(MAXA= 36000) NBOND= 4333(MAXB= 36000) NTHETA= 4380(MAXT= 36000) NGRP= 1420(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= 4977(MAXA= 36000) NBOND= 3901(MAXB= 36000) NTHETA= 4164(MAXT= 36000) NGRP= 1204(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= 5625(MAXA= 36000) NBOND= 4333(MAXB= 36000) NTHETA= 4380(MAXT= 36000) NGRP= 1420(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= 4977(MAXA= 36000) NBOND= 3901(MAXB= 36000) NTHETA= 4164(MAXT= 36000) NGRP= 1204(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= 4977(MAXA= 36000) NBOND= 3901(MAXB= 36000) NTHETA= 4164(MAXT= 36000) NGRP= 1204(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 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 3 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 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 4977 SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN: 2 atoms have been selected out of 4977 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 4977 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4977 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 4977 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4977 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4977 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4977 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3300 atoms have been selected out of 4977 SELRPN: 3300 atoms have been selected out of 4977 SELRPN: 3300 atoms have been selected out of 4977 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4977 SELRPN: 1677 atoms have been selected out of 4977 SELRPN: 1677 atoms have been selected out of 4977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 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 4977 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9900 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12697 exclusions, 4287 interactions(1-4) and 8410 GB exclusions NBONDS: found 479018 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8226.036 grad(E)=24.817 E(BOND)=759.752 E(ANGL)=240.327 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1136.173 E(ELEC)=-11077.895 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8313.532 grad(E)=24.134 E(BOND)=764.821 E(ANGL)=247.596 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1127.974 E(ELEC)=-11169.530 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8426.759 grad(E)=23.953 E(BOND)=843.080 E(ANGL)=357.247 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1104.310 E(ELEC)=-11447.002 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8577.838 grad(E)=23.469 E(BOND)=956.900 E(ANGL)=288.114 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1086.115 E(ELEC)=-11624.573 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8641.018 grad(E)=23.622 E(BOND)=1163.472 E(ANGL)=247.799 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1066.604 E(ELEC)=-11834.499 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8855.172 grad(E)=23.458 E(BOND)=1201.772 E(ANGL)=250.270 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1070.096 E(ELEC)=-12092.917 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8997.471 grad(E)=24.308 E(BOND)=1497.012 E(ANGL)=271.819 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1089.944 E(ELEC)=-12571.852 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-9353.831 grad(E)=25.492 E(BOND)=1369.947 E(ANGL)=324.269 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1144.156 E(ELEC)=-12907.810 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9353.834 grad(E)=25.479 E(BOND)=1369.917 E(ANGL)=323.581 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1143.919 E(ELEC)=-12906.857 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9697.854 grad(E)=24.892 E(BOND)=1380.062 E(ANGL)=332.711 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1198.225 E(ELEC)=-13324.459 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-9706.708 grad(E)=24.459 E(BOND)=1361.416 E(ANGL)=299.287 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1187.633 E(ELEC)=-13270.651 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9870.622 grad(E)=23.694 E(BOND)=1127.636 E(ANGL)=276.519 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1179.513 E(ELEC)=-13169.897 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-9871.767 grad(E)=23.584 E(BOND)=1140.318 E(ANGL)=270.030 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1179.969 E(ELEC)=-13177.690 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9947.904 grad(E)=23.308 E(BOND)=1045.263 E(ANGL)=250.830 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1178.664 E(ELEC)=-13138.267 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-9960.037 grad(E)=23.440 E(BOND)=1006.217 E(ANGL)=254.970 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1178.230 E(ELEC)=-13115.061 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10011.953 grad(E)=23.516 E(BOND)=945.560 E(ANGL)=317.511 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1169.574 E(ELEC)=-13160.204 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10012.991 grad(E)=23.422 E(BOND)=951.721 E(ANGL)=303.838 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1170.498 E(ELEC)=-13154.656 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10091.598 grad(E)=23.344 E(BOND)=905.176 E(ANGL)=297.068 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1167.573 E(ELEC)=-13177.021 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-10155.989 grad(E)=23.697 E(BOND)=888.970 E(ANGL)=291.482 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1168.768 E(ELEC)=-13220.815 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479322 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10352.614 grad(E)=23.674 E(BOND)=975.049 E(ANGL)=267.813 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1148.505 E(ELEC)=-13459.588 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-10385.754 grad(E)=24.207 E(BOND)=1070.749 E(ANGL)=292.191 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1144.550 E(ELEC)=-13608.850 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10362.794 grad(E)=25.110 E(BOND)=1536.252 E(ANGL)=351.987 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1126.169 E(ELEC)=-14092.808 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-10498.655 grad(E)=23.373 E(BOND)=1242.909 E(ANGL)=256.447 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1130.741 E(ELEC)=-13844.360 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10539.300 grad(E)=23.275 E(BOND)=1173.023 E(ANGL)=253.332 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1128.567 E(ELEC)=-13809.828 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10564.315 grad(E)=23.504 E(BOND)=1086.835 E(ANGL)=262.566 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1125.536 E(ELEC)=-13754.858 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-10629.977 grad(E)=23.345 E(BOND)=1009.334 E(ANGL)=282.917 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1130.358 E(ELEC)=-13768.192 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-10629.985 grad(E)=23.340 E(BOND)=1009.934 E(ANGL)=282.224 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1130.293 E(ELEC)=-13768.043 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10691.301 grad(E)=23.291 E(BOND)=968.170 E(ANGL)=288.080 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1140.180 E(ELEC)=-13803.337 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0015 ----------------------- | Etotal =-10764.741 grad(E)=23.695 E(BOND)=929.169 E(ANGL)=323.460 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1179.849 E(ELEC)=-13912.826 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-10868.632 grad(E)=23.970 E(BOND)=1009.665 E(ANGL)=267.691 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1230.811 E(ELEC)=-14092.405 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-10876.441 grad(E)=23.660 E(BOND)=982.069 E(ANGL)=261.972 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1217.953 E(ELEC)=-14054.041 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-10973.292 grad(E)=23.765 E(BOND)=1023.015 E(ANGL)=282.350 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1238.601 E(ELEC)=-14232.865 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-10974.410 grad(E)=23.656 E(BOND)=1013.743 E(ANGL)=275.452 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1236.256 E(ELEC)=-14215.468 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-11004.656 grad(E)=24.074 E(BOND)=1189.645 E(ANGL)=331.738 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1249.424 E(ELEC)=-14491.070 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-11034.458 grad(E)=23.392 E(BOND)=1103.308 E(ANGL)=281.984 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1243.151 E(ELEC)=-14378.508 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-11079.657 grad(E)=23.306 E(BOND)=1114.006 E(ANGL)=266.822 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1249.309 E(ELEC)=-14425.400 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479756 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-11111.026 grad(E)=23.559 E(BOND)=1149.132 E(ANGL)=267.593 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1263.829 E(ELEC)=-14507.186 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-11199.155 grad(E)=23.320 E(BOND)=1117.116 E(ANGL)=258.468 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1281.683 E(ELEC)=-14572.029 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-11201.544 grad(E)=23.378 E(BOND)=1120.791 E(ANGL)=260.581 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1285.950 E(ELEC)=-14584.473 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-11256.464 grad(E)=23.396 E(BOND)=1053.653 E(ANGL)=290.313 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1304.549 E(ELEC)=-14620.586 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4977 X-PLOR> vector do (refx=x) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (refy=y) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (refz=z) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1949 atoms have been selected out of 4977 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4977 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4977 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4977 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4977 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4977 SELRPN: 0 atoms have been selected out of 4977 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14931 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12697 exclusions, 4287 interactions(1-4) and 8410 GB exclusions NBONDS: found 479885 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 =-11256.464 grad(E)=23.396 E(BOND)=1053.653 E(ANGL)=290.313 | | E(DIHE)=684.881 E(IMPR)=0.373 E(VDW )=1304.549 E(ELEC)=-14620.586 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11266.206 grad(E)=22.990 E(BOND)=1034.648 E(ANGL)=288.876 | | E(DIHE)=684.857 E(IMPR)=13.837 E(VDW )=1301.424 E(ELEC)=-14620.144 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=25.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11457.944 grad(E)=19.753 E(BOND)=876.976 E(ANGL)=276.534 | | E(DIHE)=684.641 E(IMPR)=14.285 E(VDW )=1275.946 E(ELEC)=-14616.172 | | E(HARM)=0.039 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=25.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-12033.327 grad(E)=8.570 E(BOND)=432.455 E(ANGL)=224.159 | | E(DIHE)=683.335 E(IMPR)=17.448 E(VDW )=1172.665 E(ELEC)=-14592.144 | | E(HARM)=1.636 E(CDIH)=3.163 E(NCS )=0.000 E(NOE )=23.957 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12197.944 grad(E)=5.646 E(BOND)=343.762 E(ANGL)=218.746 | | E(DIHE)=682.307 E(IMPR)=15.051 E(VDW )=1117.879 E(ELEC)=-14602.362 | | E(HARM)=2.020 E(CDIH)=2.577 E(NCS )=0.000 E(NOE )=22.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-12274.726 grad(E)=7.554 E(BOND)=343.797 E(ANGL)=222.377 | | E(DIHE)=681.008 E(IMPR)=12.908 E(VDW )=1055.543 E(ELEC)=-14615.550 | | E(HARM)=3.350 E(CDIH)=2.071 E(NCS )=0.000 E(NOE )=19.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-12412.428 grad(E)=6.760 E(BOND)=352.421 E(ANGL)=189.662 | | E(DIHE)=678.654 E(IMPR)=72.305 E(VDW )=950.872 E(ELEC)=-14680.090 | | E(HARM)=7.049 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=14.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0003 ----------------------- | Etotal =-12301.793 grad(E)=10.374 E(BOND)=439.223 E(ANGL)=198.045 | | E(DIHE)=677.276 E(IMPR)=181.085 E(VDW )=897.666 E(ELEC)=-14720.848 | | E(HARM)=11.100 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=12.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-12469.436 grad(E)=7.014 E(BOND)=345.301 E(ANGL)=166.048 | | E(DIHE)=675.536 E(IMPR)=167.212 E(VDW )=860.253 E(ELEC)=-14710.435 | | E(HARM)=13.445 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=10.743 | | 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= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =-12433.231 grad(E)=5.231 E(BOND)=318.518 E(ANGL)=172.457 | | E(DIHE)=677.062 E(IMPR)=166.598 E(VDW )=902.904 E(ELEC)=-14695.363 | | E(HARM)=9.844 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=12.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-12644.708 grad(E)=4.663 E(BOND)=331.363 E(ANGL)=185.148 | | E(DIHE)=671.096 E(IMPR)=144.317 E(VDW )=759.308 E(ELEC)=-14774.330 | | E(HARM)=27.576 E(CDIH)=4.837 E(NCS )=0.000 E(NOE )=5.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-12646.969 grad(E)=5.123 E(BOND)=340.844 E(ANGL)=191.421 | | E(DIHE)=670.581 E(IMPR)=143.073 E(VDW )=748.666 E(ELEC)=-14782.401 | | E(HARM)=29.899 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=5.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-12757.507 grad(E)=3.867 E(BOND)=311.164 E(ANGL)=189.783 | | E(DIHE)=669.017 E(IMPR)=119.886 E(VDW )=725.519 E(ELEC)=-14817.429 | | E(HARM)=36.467 E(CDIH)=3.344 E(NCS )=0.000 E(NOE )=4.742 | | 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= 14 ------ stepsize= 0.0002 ----------------------- | Etotal =-12767.132 grad(E)=5.009 E(BOND)=325.359 E(ANGL)=193.071 | | E(DIHE)=668.415 E(IMPR)=113.242 E(VDW )=717.130 E(ELEC)=-14831.125 | | E(HARM)=39.514 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=4.505 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-12809.041 grad(E)=7.047 E(BOND)=378.737 E(ANGL)=193.204 | | E(DIHE)=664.664 E(IMPR)=99.481 E(VDW )=688.330 E(ELEC)=-14893.113 | | E(HARM)=52.765 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=4.292 | | 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= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =-12841.384 grad(E)=3.752 E(BOND)=318.283 E(ANGL)=187.662 | | E(DIHE)=666.128 E(IMPR)=102.767 E(VDW )=699.038 E(ELEC)=-14868.867 | | E(HARM)=47.028 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=4.349 | | 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-12895.614 grad(E)=3.229 E(BOND)=310.698 E(ANGL)=185.475 | | E(DIHE)=664.700 E(IMPR)=99.299 E(VDW )=686.059 E(ELEC)=-14900.787 | | E(HARM)=53.063 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=4.292 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-12900.468 grad(E)=4.197 E(BOND)=321.417 E(ANGL)=186.619 | | E(DIHE)=664.128 E(IMPR)=98.374 E(VDW )=681.119 E(ELEC)=-14913.647 | | E(HARM)=55.761 E(CDIH)=1.479 E(NCS )=0.000 E(NOE )=4.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-12972.381 grad(E)=3.391 E(BOND)=314.449 E(ANGL)=187.125 | | E(DIHE)=662.646 E(IMPR)=98.523 E(VDW )=659.546 E(ELEC)=-14967.438 | | E(HARM)=66.983 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=4.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-12976.344 grad(E)=4.197 E(BOND)=325.527 E(ANGL)=189.957 | | E(DIHE)=662.215 E(IMPR)=98.925 E(VDW )=653.671 E(ELEC)=-14983.277 | | E(HARM)=70.712 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=4.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-13051.215 grad(E)=3.881 E(BOND)=324.469 E(ANGL)=199.076 | | E(DIHE)=660.107 E(IMPR)=98.897 E(VDW )=628.804 E(ELEC)=-15058.131 | | E(HARM)=88.689 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=4.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-13051.239 grad(E)=3.809 E(BOND)=323.507 E(ANGL)=198.669 | | E(DIHE)=660.141 E(IMPR)=98.873 E(VDW )=629.203 E(ELEC)=-15056.810 | | E(HARM)=88.333 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=4.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-13107.322 grad(E)=3.985 E(BOND)=315.967 E(ANGL)=198.432 | | E(DIHE)=659.439 E(IMPR)=94.335 E(VDW )=626.650 E(ELEC)=-15109.900 | | E(HARM)=100.901 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=5.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-13107.440 grad(E)=3.815 E(BOND)=314.359 E(ANGL)=197.993 | | E(DIHE)=659.467 E(IMPR)=94.490 E(VDW )=626.705 E(ELEC)=-15107.571 | | E(HARM)=100.287 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=5.451 | | 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= 0.0005 ----------------------- | Etotal =-13157.461 grad(E)=3.809 E(BOND)=314.872 E(ANGL)=191.532 | | E(DIHE)=659.490 E(IMPR)=93.146 E(VDW )=632.867 E(ELEC)=-15169.481 | | E(HARM)=112.111 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=6.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-13158.134 grad(E)=3.401 E(BOND)=310.261 E(ANGL)=191.294 | | E(DIHE)=659.485 E(IMPR)=93.218 E(VDW )=632.093 E(ELEC)=-15163.082 | | E(HARM)=110.763 E(CDIH)=1.288 E(NCS )=0.000 E(NOE )=6.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-13211.097 grad(E)=2.976 E(BOND)=312.864 E(ANGL)=186.069 | | E(DIHE)=658.962 E(IMPR)=93.498 E(VDW )=627.397 E(ELEC)=-15221.239 | | E(HARM)=123.189 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=6.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-13214.868 grad(E)=3.801 E(BOND)=324.912 E(ANGL)=186.813 | | E(DIHE)=658.789 E(IMPR)=93.741 E(VDW )=626.084 E(ELEC)=-15241.506 | | E(HARM)=127.903 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=7.083 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-13268.826 grad(E)=3.343 E(BOND)=329.622 E(ANGL)=188.900 | | E(DIHE)=657.718 E(IMPR)=94.863 E(VDW )=611.473 E(ELEC)=-15310.543 | | E(HARM)=150.370 E(CDIH)=1.505 E(NCS )=0.000 E(NOE )=7.265 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-13268.945 grad(E)=3.195 E(BOND)=327.637 E(ANGL)=188.259 | | E(DIHE)=657.764 E(IMPR)=94.784 E(VDW )=612.053 E(ELEC)=-15307.456 | | E(HARM)=149.286 E(CDIH)=1.476 E(NCS )=0.000 E(NOE )=7.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-13305.183 grad(E)=3.241 E(BOND)=324.180 E(ANGL)=192.615 | | E(DIHE)=657.136 E(IMPR)=94.859 E(VDW )=609.509 E(ELEC)=-15356.005 | | E(HARM)=163.740 E(CDIH)=1.402 E(NCS )=0.000 E(NOE )=7.381 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-13305.298 grad(E)=3.065 E(BOND)=322.672 E(ANGL)=192.135 | | E(DIHE)=657.169 E(IMPR)=94.836 E(VDW )=609.611 E(ELEC)=-15353.416 | | E(HARM)=162.927 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=7.371 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-13345.519 grad(E)=2.454 E(BOND)=313.316 E(ANGL)=194.793 | | E(DIHE)=656.627 E(IMPR)=92.185 E(VDW )=614.556 E(ELEC)=-15399.796 | | E(HARM)=174.202 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=7.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-13347.537 grad(E)=3.020 E(BOND)=318.004 E(ANGL)=196.783 | | E(DIHE)=656.482 E(IMPR)=91.607 E(VDW )=616.113 E(ELEC)=-15412.793 | | E(HARM)=177.592 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=7.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-13384.674 grad(E)=3.488 E(BOND)=316.299 E(ANGL)=195.310 | | E(DIHE)=655.325 E(IMPR)=90.775 E(VDW )=619.934 E(ELEC)=-15464.904 | | E(HARM)=193.952 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=7.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-13385.119 grad(E)=3.133 E(BOND)=313.340 E(ANGL)=194.769 | | E(DIHE)=655.435 E(IMPR)=90.782 E(VDW )=619.484 E(ELEC)=-15459.777 | | E(HARM)=192.242 E(CDIH)=1.105 E(NCS )=0.000 E(NOE )=7.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-13426.390 grad(E)=2.826 E(BOND)=318.074 E(ANGL)=199.882 | | E(DIHE)=653.910 E(IMPR)=91.434 E(VDW )=618.762 E(ELEC)=-15527.807 | | E(HARM)=210.901 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=7.051 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-13426.791 grad(E)=3.097 E(BOND)=321.645 E(ANGL)=201.145 | | E(DIHE)=653.750 E(IMPR)=91.558 E(VDW )=618.797 E(ELEC)=-15535.235 | | E(HARM)=213.065 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=7.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-13460.562 grad(E)=3.343 E(BOND)=339.334 E(ANGL)=209.311 | | E(DIHE)=652.036 E(IMPR)=90.913 E(VDW )=619.297 E(ELEC)=-15614.740 | | E(HARM)=235.396 E(CDIH)=1.195 E(NCS )=0.000 E(NOE )=6.695 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-13461.684 grad(E)=2.799 E(BOND)=331.541 E(ANGL)=207.290 | | E(DIHE)=652.293 E(IMPR)=90.956 E(VDW )=619.071 E(ELEC)=-15602.609 | | E(HARM)=231.825 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=6.734 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14931 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13693.509 grad(E)=2.833 E(BOND)=331.541 E(ANGL)=207.290 | | E(DIHE)=652.293 E(IMPR)=90.956 E(VDW )=619.071 E(ELEC)=-15602.609 | | E(HARM)=0.000 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=6.734 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13702.155 grad(E)=2.131 E(BOND)=323.391 E(ANGL)=205.652 | | E(DIHE)=652.208 E(IMPR)=91.008 E(VDW )=619.160 E(ELEC)=-15601.478 | | E(HARM)=0.005 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=6.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13711.968 grad(E)=1.936 E(BOND)=313.733 E(ANGL)=202.293 | | E(DIHE)=651.980 E(IMPR)=91.161 E(VDW )=619.425 E(ELEC)=-15598.431 | | E(HARM)=0.072 E(CDIH)=1.079 E(NCS )=0.000 E(NOE )=6.719 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13724.970 grad(E)=1.420 E(BOND)=308.766 E(ANGL)=198.822 | | E(DIHE)=651.601 E(IMPR)=90.237 E(VDW )=619.875 E(ELEC)=-15601.975 | | E(HARM)=0.156 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=6.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-13729.489 grad(E)=2.077 E(BOND)=310.691 E(ANGL)=196.618 | | E(DIHE)=651.217 E(IMPR)=89.416 E(VDW )=620.403 E(ELEC)=-15605.638 | | E(HARM)=0.331 E(CDIH)=0.776 E(NCS )=0.000 E(NOE )=6.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-13751.484 grad(E)=1.957 E(BOND)=310.688 E(ANGL)=192.024 | | E(DIHE)=650.445 E(IMPR)=90.238 E(VDW )=620.618 E(ELEC)=-15623.988 | | E(HARM)=0.991 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=6.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-13752.958 grad(E)=2.518 E(BOND)=314.683 E(ANGL)=191.934 | | E(DIHE)=650.195 E(IMPR)=90.693 E(VDW )=620.763 E(ELEC)=-15630.149 | | E(HARM)=1.327 E(CDIH)=0.891 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13781.626 grad(E)=1.862 E(BOND)=313.566 E(ANGL)=193.342 | | E(DIHE)=648.773 E(IMPR)=92.619 E(VDW )=618.813 E(ELEC)=-15659.892 | | E(HARM)=3.159 E(CDIH)=1.208 E(NCS )=0.000 E(NOE )=6.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13783.073 grad(E)=2.260 E(BOND)=317.559 E(ANGL)=195.408 | | E(DIHE)=648.380 E(IMPR)=93.395 E(VDW )=618.396 E(ELEC)=-15668.268 | | E(HARM)=3.863 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=6.838 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13808.370 grad(E)=2.489 E(BOND)=326.219 E(ANGL)=204.225 | | E(DIHE)=646.845 E(IMPR)=96.834 E(VDW )=619.383 E(ELEC)=-15716.987 | | E(HARM)=6.961 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=6.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13808.432 grad(E)=2.614 E(BOND)=327.625 E(ANGL)=204.884 | | E(DIHE)=646.766 E(IMPR)=97.029 E(VDW )=619.455 E(ELEC)=-15719.507 | | E(HARM)=7.154 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=6.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-13841.744 grad(E)=2.202 E(BOND)=325.766 E(ANGL)=211.754 | | E(DIHE)=645.227 E(IMPR)=99.990 E(VDW )=621.693 E(ELEC)=-15765.928 | | E(HARM)=11.779 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=6.843 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-13845.511 grad(E)=3.004 E(BOND)=333.675 E(ANGL)=216.797 | | E(DIHE)=644.519 E(IMPR)=101.537 E(VDW )=623.014 E(ELEC)=-15787.676 | | E(HARM)=14.439 E(CDIH)=1.342 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 480267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13881.378 grad(E)=2.996 E(BOND)=334.399 E(ANGL)=226.975 | | E(DIHE)=641.955 E(IMPR)=104.681 E(VDW )=629.490 E(ELEC)=-15851.572 | | E(HARM)=25.157 E(CDIH)=1.035 E(NCS )=0.000 E(NOE )=6.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-13881.419 grad(E)=2.896 E(BOND)=333.466 E(ANGL)=226.459 | | E(DIHE)=642.037 E(IMPR)=104.569 E(VDW )=629.250 E(ELEC)=-15849.483 | | E(HARM)=24.751 E(CDIH)=1.022 E(NCS )=0.000 E(NOE )=6.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-13922.977 grad(E)=2.727 E(BOND)=333.949 E(ANGL)=234.661 | | E(DIHE)=639.909 E(IMPR)=107.347 E(VDW )=637.130 E(ELEC)=-15920.975 | | E(HARM)=37.495 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=6.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-13925.565 grad(E)=3.466 E(BOND)=341.859 E(ANGL)=239.196 | | E(DIHE)=639.242 E(IMPR)=108.338 E(VDW )=640.008 E(ELEC)=-15944.237 | | E(HARM)=42.290 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=5.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13977.504 grad(E)=2.734 E(BOND)=337.310 E(ANGL)=241.207 | | E(DIHE)=637.366 E(IMPR)=111.148 E(VDW )=651.836 E(ELEC)=-16028.247 | | E(HARM)=64.571 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=5.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-13979.099 grad(E)=3.187 E(BOND)=342.474 E(ANGL)=243.689 | | E(DIHE)=636.994 E(IMPR)=111.853 E(VDW )=654.655 E(ELEC)=-16046.125 | | E(HARM)=69.969 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=5.281 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-14013.166 grad(E)=3.510 E(BOND)=343.687 E(ANGL)=245.022 | | E(DIHE)=635.024 E(IMPR)=113.245 E(VDW )=665.422 E(ELEC)=-16118.566 | | E(HARM)=96.161 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=5.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-14015.267 grad(E)=2.773 E(BOND)=336.676 E(ANGL)=243.511 | | E(DIHE)=635.399 E(IMPR)=112.884 E(VDW )=663.135 E(ELEC)=-16104.362 | | E(HARM)=90.658 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=5.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-14048.630 grad(E)=2.365 E(BOND)=340.340 E(ANGL)=243.267 | | E(DIHE)=634.652 E(IMPR)=111.674 E(VDW )=670.573 E(ELEC)=-16162.400 | | E(HARM)=107.022 E(CDIH)=1.318 E(NCS )=0.000 E(NOE )=4.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-14050.256 grad(E)=2.921 E(BOND)=347.234 E(ANGL)=244.257 | | E(DIHE)=634.455 E(IMPR)=111.458 E(VDW )=672.779 E(ELEC)=-16178.474 | | E(HARM)=111.866 E(CDIH)=1.269 E(NCS )=0.000 E(NOE )=4.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-14091.882 grad(E)=2.600 E(BOND)=341.838 E(ANGL)=236.416 | | E(DIHE)=633.857 E(IMPR)=111.093 E(VDW )=686.779 E(ELEC)=-16243.072 | | E(HARM)=135.134 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=4.804 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-14093.508 grad(E)=3.155 E(BOND)=346.351 E(ANGL)=236.145 | | E(DIHE)=633.725 E(IMPR)=111.224 E(VDW )=690.371 E(ELEC)=-16258.691 | | E(HARM)=141.200 E(CDIH)=1.367 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14130.201 grad(E)=2.847 E(BOND)=335.775 E(ANGL)=228.180 | | E(DIHE)=632.452 E(IMPR)=113.438 E(VDW )=710.599 E(ELEC)=-16331.338 | | E(HARM)=174.159 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=4.892 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-14131.113 grad(E)=2.416 E(BOND)=333.033 E(ANGL)=228.178 | | E(DIHE)=632.616 E(IMPR)=112.989 E(VDW )=707.709 E(ELEC)=-16321.470 | | E(HARM)=169.413 E(CDIH)=1.566 E(NCS )=0.000 E(NOE )=4.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-14155.031 grad(E)=2.192 E(BOND)=334.202 E(ANGL)=228.511 | | E(DIHE)=632.052 E(IMPR)=112.511 E(VDW )=718.340 E(ELEC)=-16373.326 | | E(HARM)=186.098 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=4.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14155.216 grad(E)=2.389 E(BOND)=335.929 E(ANGL)=228.874 | | E(DIHE)=632.001 E(IMPR)=112.492 E(VDW )=719.399 E(ELEC)=-16378.311 | | E(HARM)=187.767 E(CDIH)=1.630 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 480838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-14180.339 grad(E)=2.204 E(BOND)=341.704 E(ANGL)=224.993 | | E(DIHE)=631.205 E(IMPR)=110.446 E(VDW )=727.545 E(ELEC)=-16428.227 | | E(HARM)=205.050 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=5.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14180.452 grad(E)=2.354 E(BOND)=343.345 E(ANGL)=225.016 | | E(DIHE)=631.150 E(IMPR)=110.326 E(VDW )=728.163 E(ELEC)=-16431.809 | | E(HARM)=206.346 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=5.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-14201.051 grad(E)=2.525 E(BOND)=352.416 E(ANGL)=223.688 | | E(DIHE)=629.807 E(IMPR)=106.797 E(VDW )=734.513 E(ELEC)=-16479.205 | | E(HARM)=223.337 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=5.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-14201.571 grad(E)=2.163 E(BOND)=348.736 E(ANGL)=223.290 | | E(DIHE)=629.985 E(IMPR)=107.202 E(VDW )=733.589 E(ELEC)=-16472.762 | | E(HARM)=220.934 E(CDIH)=1.978 E(NCS )=0.000 E(NOE )=5.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-14222.231 grad(E)=1.754 E(BOND)=349.113 E(ANGL)=226.483 | | E(DIHE)=628.891 E(IMPR)=105.500 E(VDW )=738.356 E(ELEC)=-16510.238 | | E(HARM)=231.820 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=5.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-14222.745 grad(E)=2.035 E(BOND)=351.625 E(ANGL)=227.613 | | E(DIHE)=628.693 E(IMPR)=105.280 E(VDW )=739.308 E(ELEC)=-16517.179 | | E(HARM)=233.926 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=5.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-14239.602 grad(E)=2.307 E(BOND)=346.367 E(ANGL)=233.105 | | E(DIHE)=627.208 E(IMPR)=103.669 E(VDW )=742.847 E(ELEC)=-16544.834 | | E(HARM)=244.560 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=5.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-14239.784 grad(E)=2.083 E(BOND)=345.521 E(ANGL)=232.323 | | E(DIHE)=627.343 E(IMPR)=103.776 E(VDW )=742.480 E(ELEC)=-16542.241 | | E(HARM)=243.522 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=5.920 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-14259.665 grad(E)=1.807 E(BOND)=336.941 E(ANGL)=238.153 | | E(DIHE)=626.071 E(IMPR)=103.780 E(VDW )=743.303 E(ELEC)=-16567.563 | | E(HARM)=252.371 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=5.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-14260.276 grad(E)=2.142 E(BOND)=337.687 E(ANGL)=239.984 | | E(DIHE)=625.814 E(IMPR)=103.850 E(VDW )=743.573 E(ELEC)=-16572.856 | | E(HARM)=254.326 E(CDIH)=1.479 E(NCS )=0.000 E(NOE )=5.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14280.063 grad(E)=2.156 E(BOND)=338.210 E(ANGL)=250.648 | | E(DIHE)=624.275 E(IMPR)=104.455 E(VDW )=743.094 E(ELEC)=-16612.619 | | E(HARM)=264.703 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=5.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4977 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4977 atoms have been selected out of 4977 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1949 atoms have been selected out of 4977 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 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= 14931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.03682 -8.32053 12.83288 velocity [A/ps] : 0.00959 -0.02144 0.00093 ang. mom. [amu A/ps] : -4229.69449-104747.12684 19709.58243 kin. ener. [Kcal/mol] : 0.16429 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.03682 -8.32053 12.83288 velocity [A/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)=-13083.969 E(kin)=1460.797 temperature=98.467 | | Etotal =-14544.765 grad(E)=2.230 E(BOND)=338.210 E(ANGL)=250.648 | | E(DIHE)=624.275 E(IMPR)=104.455 E(VDW )=743.094 E(ELEC)=-16612.619 | | E(HARM)=0.000 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=5.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11740.085 E(kin)=1324.023 temperature=89.248 | | Etotal =-13064.108 grad(E)=16.196 E(BOND)=808.803 E(ANGL)=564.412 | | E(DIHE)=625.790 E(IMPR)=128.906 E(VDW )=713.530 E(ELEC)=-16414.667 | | E(HARM)=496.651 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=8.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12238.142 E(kin)=1267.265 temperature=85.422 | | Etotal =-13505.407 grad(E)=13.458 E(BOND)=628.158 E(ANGL)=470.183 | | E(DIHE)=624.350 E(IMPR)=119.030 E(VDW )=780.670 E(ELEC)=-16510.738 | | E(HARM)=371.196 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=8.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=425.597 E(kin)=149.778 temperature=10.096 | | Etotal =344.124 grad(E)=2.307 E(BOND)=79.619 E(ANGL)=71.379 | | E(DIHE)=1.369 E(IMPR)=6.877 E(VDW )=33.153 E(ELEC)=83.388 | | E(HARM)=168.427 E(CDIH)=0.773 E(NCS )=0.000 E(NOE )=0.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11890.239 E(kin)=1493.809 temperature=100.692 | | Etotal =-13384.048 grad(E)=15.585 E(BOND)=653.130 E(ANGL)=568.310 | | E(DIHE)=620.703 E(IMPR)=127.739 E(VDW )=810.493 E(ELEC)=-16634.288 | | E(HARM)=460.912 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=6.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11776.436 E(kin)=1514.519 temperature=102.088 | | Etotal =-13290.955 grad(E)=14.723 E(BOND)=671.755 E(ANGL)=532.037 | | E(DIHE)=621.644 E(IMPR)=129.946 E(VDW )=754.213 E(ELEC)=-16533.348 | | E(HARM)=520.200 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=8.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.872 E(kin)=101.006 temperature=6.808 | | Etotal =116.671 grad(E)=1.475 E(BOND)=72.395 E(ANGL)=53.155 | | E(DIHE)=1.635 E(IMPR)=1.561 E(VDW )=33.945 E(ELEC)=90.343 | | E(HARM)=35.747 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=0.730 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12007.289 E(kin)=1390.892 temperature=93.755 | | Etotal =-13398.181 grad(E)=14.090 E(BOND)=649.956 E(ANGL)=501.110 | | E(DIHE)=622.997 E(IMPR)=124.488 E(VDW )=767.441 E(ELEC)=-16522.043 | | E(HARM)=445.698 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=8.800 | | 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 100 steps ----------------------- | E(kin)+E(total)=381.126 E(kin)=177.768 temperature=11.983 | | Etotal =278.413 grad(E)=2.037 E(BOND)=79.154 E(ANGL)=70.119 | | E(DIHE)=2.026 E(IMPR)=7.393 E(VDW )=36.065 E(ELEC)=87.667 | | E(HARM)=142.735 E(CDIH)=1.161 E(NCS )=0.000 E(NOE )=0.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11889.970 E(kin)=1540.432 temperature=103.835 | | Etotal =-13430.402 grad(E)=13.589 E(BOND)=612.916 E(ANGL)=472.368 | | E(DIHE)=624.997 E(IMPR)=133.211 E(VDW )=708.170 E(ELEC)=-16444.626 | | E(HARM)=452.631 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=6.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11894.119 E(kin)=1484.921 temperature=100.093 | | Etotal =-13379.040 grad(E)=14.353 E(BOND)=653.275 E(ANGL)=516.144 | | E(DIHE)=620.659 E(IMPR)=125.198 E(VDW )=791.460 E(ELEC)=-16542.676 | | E(HARM)=445.280 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=7.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.393 E(kin)=82.898 temperature=5.588 | | Etotal =79.835 grad(E)=1.269 E(BOND)=60.413 E(ANGL)=36.979 | | E(DIHE)=2.404 E(IMPR)=4.268 E(VDW )=38.800 E(ELEC)=45.618 | | E(HARM)=6.040 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=0.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11969.566 E(kin)=1422.235 temperature=95.868 | | Etotal =-13391.801 grad(E)=14.178 E(BOND)=651.063 E(ANGL)=506.121 | | E(DIHE)=622.218 E(IMPR)=124.724 E(VDW )=775.448 E(ELEC)=-16528.921 | | E(HARM)=445.559 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=8.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=315.809 E(kin)=159.132 temperature=10.727 | | Etotal =232.125 grad(E)=1.822 E(BOND)=73.457 E(ANGL)=61.513 | | E(DIHE)=2.424 E(IMPR)=6.528 E(VDW )=38.693 E(ELEC)=76.889 | | E(HARM)=116.595 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=0.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11974.858 E(kin)=1416.631 temperature=95.490 | | Etotal =-13391.489 grad(E)=14.844 E(BOND)=676.613 E(ANGL)=508.818 | | E(DIHE)=629.895 E(IMPR)=125.641 E(VDW )=780.824 E(ELEC)=-16576.513 | | E(HARM)=452.441 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=7.951 | | 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)=-11936.669 E(kin)=1496.478 temperature=100.872 | | Etotal =-13433.147 grad(E)=14.263 E(BOND)=639.587 E(ANGL)=492.822 | | E(DIHE)=627.897 E(IMPR)=128.716 E(VDW )=743.187 E(ELEC)=-16524.974 | | E(HARM)=447.288 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=8.801 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.556 E(kin)=57.627 temperature=3.884 | | Etotal =57.656 grad(E)=0.822 E(BOND)=53.776 E(ANGL)=23.289 | | E(DIHE)=1.398 E(IMPR)=2.346 E(VDW )=39.196 E(ELEC)=61.609 | | E(HARM)=5.752 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=1.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11961.341 E(kin)=1440.796 temperature=97.119 | | Etotal =-13402.137 grad(E)=14.199 E(BOND)=648.194 E(ANGL)=502.796 | | E(DIHE)=623.638 E(IMPR)=125.722 E(VDW )=767.383 E(ELEC)=-16527.934 | | E(HARM)=445.991 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=8.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=274.123 E(kin)=144.416 temperature=9.735 | | Etotal =203.870 grad(E)=1.631 E(BOND)=69.243 E(ANGL)=54.833 | | E(DIHE)=3.308 E(IMPR)=6.027 E(VDW )=41.256 E(ELEC)=73.388 | | E(HARM)=101.018 E(CDIH)=1.119 E(NCS )=0.000 E(NOE )=1.115 | | 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] : 22.03370 -8.31837 12.83145 velocity [A/ps] : 0.03889 -0.00495 0.01034 ang. mom. [amu A/ps] : 201053.16802 -52749.64765 17502.58253 kin. ener. [Kcal/mol] : 0.48883 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: 4977 atoms have been selected out of 4977 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4977 atoms have been selected out of 4977 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1949 atoms have been selected out of 4977 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 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= 14931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.03370 -8.31837 12.83145 velocity [A/ps] : 0.03388 0.01400 0.01370 ang. mom. [amu A/ps] :-132434.00498 -64942.90270 138893.73532 kin. ener. [Kcal/mol] : 0.45553 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.03370 -8.31837 12.83145 velocity [A/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)=-10857.740 E(kin)=2986.189 temperature=201.288 | | Etotal =-13843.930 grad(E)=14.565 E(BOND)=676.613 E(ANGL)=508.818 | | E(DIHE)=629.895 E(IMPR)=125.641 E(VDW )=780.824 E(ELEC)=-16576.513 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=7.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8984.833 E(kin)=2774.280 temperature=187.004 | | Etotal =-11759.113 grad(E)=23.485 E(BOND)=1291.138 E(ANGL)=861.313 | | E(DIHE)=627.983 E(IMPR)=150.237 E(VDW )=693.797 E(ELEC)=-16272.877 | | E(HARM)=877.022 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=7.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9718.609 E(kin)=2659.872 temperature=179.293 | | Etotal =-12378.482 grad(E)=21.119 E(BOND)=1070.023 E(ANGL)=765.466 | | E(DIHE)=628.996 E(IMPR)=135.781 E(VDW )=813.186 E(ELEC)=-16502.847 | | E(HARM)=696.079 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=10.528 | | 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)=604.262 E(kin)=177.824 temperature=11.987 | | Etotal =503.551 grad(E)=1.715 E(BOND)=106.877 E(ANGL)=80.521 | | E(DIHE)=1.372 E(IMPR)=8.535 E(VDW )=71.201 E(ELEC)=136.046 | | E(HARM)=300.442 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=2.267 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8989.753 E(kin)=3003.200 temperature=202.435 | | Etotal =-11992.953 grad(E)=23.273 E(BOND)=1156.540 E(ANGL)=909.725 | | E(DIHE)=620.685 E(IMPR)=143.141 E(VDW )=874.629 E(ELEC)=-16512.902 | | E(HARM)=797.932 E(CDIH)=6.798 E(NCS )=0.000 E(NOE )=10.499 | | 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)=-8946.937 E(kin)=2974.820 temperature=200.522 | | Etotal =-11921.757 grad(E)=22.633 E(BOND)=1159.126 E(ANGL)=858.500 | | E(DIHE)=622.221 E(IMPR)=143.918 E(VDW )=787.323 E(ELEC)=-16357.134 | | E(HARM)=845.111 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=13.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.887 E(kin)=99.212 temperature=6.688 | | Etotal =99.154 grad(E)=0.881 E(BOND)=74.410 E(ANGL)=53.380 | | E(DIHE)=3.193 E(IMPR)=5.227 E(VDW )=56.233 E(ELEC)=87.115 | | E(HARM)=18.757 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=3.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9332.773 E(kin)=2817.346 temperature=189.907 | | Etotal =-12150.119 grad(E)=21.876 E(BOND)=1114.574 E(ANGL)=811.983 | | E(DIHE)=625.609 E(IMPR)=139.850 E(VDW )=800.255 E(ELEC)=-16429.991 | | E(HARM)=770.595 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=12.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=575.996 E(kin)=213.378 temperature=14.383 | | Etotal =428.774 grad(E)=1.560 E(BOND)=102.297 E(ANGL)=82.646 | | E(DIHE)=4.185 E(IMPR)=8.163 E(VDW )=65.446 E(ELEC)=135.487 | | E(HARM)=225.524 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=3.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8983.403 E(kin)=2990.263 temperature=201.563 | | Etotal =-11973.666 grad(E)=22.567 E(BOND)=1140.331 E(ANGL)=847.852 | | E(DIHE)=627.330 E(IMPR)=140.778 E(VDW )=727.295 E(ELEC)=-16301.531 | | E(HARM)=833.252 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=7.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9031.800 E(kin)=2965.251 temperature=199.877 | | Etotal =-11997.051 grad(E)=22.421 E(BOND)=1145.768 E(ANGL)=850.326 | | E(DIHE)=621.472 E(IMPR)=132.825 E(VDW )=814.012 E(ELEC)=-16371.212 | | E(HARM)=793.878 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=10.160 | | 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)=26.420 E(kin)=84.345 temperature=5.685 | | Etotal =84.868 grad(E)=0.741 E(BOND)=72.003 E(ANGL)=38.197 | | E(DIHE)=2.576 E(IMPR)=7.326 E(VDW )=46.140 E(ELEC)=56.654 | | E(HARM)=27.239 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=2.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9232.449 E(kin)=2866.648 temperature=193.231 | | Etotal =-12099.097 grad(E)=22.058 E(BOND)=1124.972 E(ANGL)=824.764 | | E(DIHE)=624.230 E(IMPR)=137.508 E(VDW )=804.841 E(ELEC)=-16410.398 | | E(HARM)=778.356 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=11.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=491.470 E(kin)=193.871 temperature=13.068 | | Etotal =360.794 grad(E)=1.368 E(BOND)=94.450 E(ANGL)=73.257 | | E(DIHE)=4.206 E(IMPR)=8.560 E(VDW )=60.059 E(ELEC)=118.640 | | E(HARM)=185.136 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=3.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9110.103 E(kin)=3023.207 temperature=203.784 | | Etotal =-12133.310 grad(E)=21.820 E(BOND)=1111.986 E(ANGL)=799.816 | | E(DIHE)=624.127 E(IMPR)=134.533 E(VDW )=815.033 E(ELEC)=-16380.639 | | E(HARM)=745.153 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=11.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9031.087 E(kin)=2989.016 temperature=201.479 | | Etotal =-12020.102 grad(E)=22.419 E(BOND)=1142.309 E(ANGL)=846.405 | | E(DIHE)=625.492 E(IMPR)=140.303 E(VDW )=798.066 E(ELEC)=-16394.024 | | E(HARM)=804.507 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=12.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.751 E(kin)=64.135 temperature=4.323 | | Etotal =70.926 grad(E)=0.518 E(BOND)=54.867 E(ANGL)=27.031 | | E(DIHE)=1.142 E(IMPR)=5.271 E(VDW )=37.024 E(ELEC)=49.853 | | E(HARM)=32.996 E(CDIH)=1.272 E(NCS )=0.000 E(NOE )=1.258 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9182.108 E(kin)=2897.240 temperature=195.293 | | Etotal =-12079.348 grad(E)=22.148 E(BOND)=1129.306 E(ANGL)=830.174 | | E(DIHE)=624.545 E(IMPR)=138.207 E(VDW )=803.147 E(ELEC)=-16406.304 | | E(HARM)=784.894 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=11.556 | | 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 200 steps ----------------------- | E(kin)+E(total)=434.671 E(kin)=178.957 temperature=12.063 | | Etotal =316.317 grad(E)=1.222 E(BOND)=86.600 E(ANGL)=65.539 | | E(DIHE)=3.727 E(IMPR)=7.961 E(VDW )=55.287 E(ELEC)=105.964 | | E(HARM)=161.576 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=2.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.03780 -8.31936 12.82885 velocity [A/ps] : 0.00891 0.01552 -0.01230 ang. mom. [amu A/ps] : 214065.41900 81221.98789 -14721.83091 kin. ener. [Kcal/mol] : 0.14026 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: 4977 atoms have been selected out of 4977 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4977 atoms have been selected out of 4977 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1949 atoms have been selected out of 4977 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 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= 14931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.03780 -8.31936 12.82885 velocity [A/ps] : -0.03846 0.01490 -0.02263 ang. mom. [amu A/ps] : 49387.73365 -45257.31375-258513.64102 kin. ener. [Kcal/mol] : 0.65829 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.03780 -8.31936 12.82885 velocity [A/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)=-8274.056 E(kin)=4604.407 temperature=310.367 | | Etotal =-12878.463 grad(E)=21.423 E(BOND)=1111.986 E(ANGL)=799.816 | | E(DIHE)=624.127 E(IMPR)=134.533 E(VDW )=815.033 E(ELEC)=-16380.639 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=11.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5917.716 E(kin)=4283.527 temperature=288.737 | | Etotal =-10201.243 grad(E)=29.404 E(BOND)=1849.300 E(ANGL)=1229.129 | | E(DIHE)=621.074 E(IMPR)=169.375 E(VDW )=683.275 E(ELEC)=-16028.596 | | E(HARM)=1257.640 E(CDIH)=4.759 E(NCS )=0.000 E(NOE )=12.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6877.060 E(kin)=4062.434 temperature=273.834 | | Etotal =-10939.494 grad(E)=27.315 E(BOND)=1575.351 E(ANGL)=1114.431 | | E(DIHE)=622.883 E(IMPR)=148.843 E(VDW )=826.138 E(ELEC)=-16251.867 | | E(HARM)=1005.971 E(CDIH)=7.025 E(NCS )=0.000 E(NOE )=11.732 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=800.646 E(kin)=226.042 temperature=15.237 | | Etotal =694.071 grad(E)=1.737 E(BOND)=132.327 E(ANGL)=102.403 | | E(DIHE)=2.532 E(IMPR)=8.818 E(VDW )=96.730 E(ELEC)=166.775 | | E(HARM)=436.764 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=0.927 | | 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 482824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6058.555 E(kin)=4438.636 temperature=299.193 | | Etotal =-10497.190 grad(E)=29.742 E(BOND)=1676.120 E(ANGL)=1289.619 | | E(DIHE)=616.395 E(IMPR)=156.490 E(VDW )=837.593 E(ELEC)=-16195.292 | | E(HARM)=1101.227 E(CDIH)=8.852 E(NCS )=0.000 E(NOE )=11.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5995.151 E(kin)=4479.895 temperature=301.974 | | Etotal =-10475.046 grad(E)=28.812 E(BOND)=1698.319 E(ANGL)=1199.572 | | E(DIHE)=619.363 E(IMPR)=161.496 E(VDW )=774.018 E(ELEC)=-16073.445 | | E(HARM)=1123.362 E(CDIH)=7.032 E(NCS )=0.000 E(NOE )=15.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.330 E(kin)=112.619 temperature=7.591 | | Etotal =117.027 grad(E)=1.027 E(BOND)=85.548 E(ANGL)=71.646 | | E(DIHE)=2.546 E(IMPR)=4.564 E(VDW )=45.924 E(ELEC)=68.652 | | E(HARM)=33.263 E(CDIH)=1.544 E(NCS )=0.000 E(NOE )=3.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6436.106 E(kin)=4271.164 temperature=287.904 | | Etotal =-10707.270 grad(E)=28.064 E(BOND)=1636.835 E(ANGL)=1157.001 | | E(DIHE)=621.123 E(IMPR)=155.170 E(VDW )=800.078 E(ELEC)=-16162.656 | | E(HARM)=1064.667 E(CDIH)=7.028 E(NCS )=0.000 E(NOE )=13.484 | | 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 100 steps ----------------------- | E(kin)+E(total)=718.523 E(kin)=274.695 temperature=18.516 | | Etotal =549.220 grad(E)=1.611 E(BOND)=127.258 E(ANGL)=98.092 | | E(DIHE)=3.089 E(IMPR)=9.451 E(VDW )=80.075 E(ELEC)=155.635 | | E(HARM)=315.246 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=3.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5981.516 E(kin)=4468.839 temperature=301.229 | | Etotal =-10450.355 grad(E)=28.337 E(BOND)=1646.237 E(ANGL)=1209.431 | | E(DIHE)=630.434 E(IMPR)=156.225 E(VDW )=786.738 E(ELEC)=-16010.804 | | E(HARM)=1112.433 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=13.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6023.713 E(kin)=4436.619 temperature=299.057 | | Etotal =-10460.332 grad(E)=28.741 E(BOND)=1686.272 E(ANGL)=1191.991 | | E(DIHE)=625.203 E(IMPR)=150.762 E(VDW )=835.927 E(ELEC)=-16098.226 | | E(HARM)=1125.760 E(CDIH)=9.371 E(NCS )=0.000 E(NOE )=12.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.426 E(kin)=95.340 temperature=6.426 | | Etotal =97.767 grad(E)=0.940 E(BOND)=64.623 E(ANGL)=56.825 | | E(DIHE)=3.460 E(IMPR)=4.438 E(VDW )=22.383 E(ELEC)=56.462 | | E(HARM)=12.248 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=1.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6298.641 E(kin)=4326.316 temperature=291.622 | | Etotal =-10624.957 grad(E)=28.290 E(BOND)=1653.314 E(ANGL)=1168.665 | | E(DIHE)=622.483 E(IMPR)=153.700 E(VDW )=812.028 E(ELEC)=-16141.180 | | E(HARM)=1085.031 E(CDIH)=7.809 E(NCS )=0.000 E(NOE )=13.192 | | 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 150 steps ----------------------- | E(kin)+E(total)=618.260 E(kin)=243.759 temperature=16.431 | | Etotal =466.725 grad(E)=1.458 E(BOND)=112.834 E(ANGL)=88.108 | | E(DIHE)=3.748 E(IMPR)=8.392 E(VDW )=68.755 E(ELEC)=134.660 | | E(HARM)=259.100 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=2.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6092.161 E(kin)=4566.480 temperature=307.810 | | Etotal =-10658.641 grad(E)=27.843 E(BOND)=1658.496 E(ANGL)=1129.901 | | E(DIHE)=629.754 E(IMPR)=139.425 E(VDW )=853.164 E(ELEC)=-16178.786 | | E(HARM)=1080.286 E(CDIH)=13.743 E(NCS )=0.000 E(NOE )=15.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6027.308 E(kin)=4471.941 temperature=301.438 | | Etotal =-10499.250 grad(E)=28.736 E(BOND)=1686.989 E(ANGL)=1198.431 | | E(DIHE)=631.868 E(IMPR)=150.799 E(VDW )=809.457 E(ELEC)=-16113.313 | | E(HARM)=1112.234 E(CDIH)=8.081 E(NCS )=0.000 E(NOE )=16.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.632 E(kin)=68.873 temperature=4.642 | | Etotal =82.294 grad(E)=0.526 E(BOND)=67.794 E(ANGL)=49.451 | | E(DIHE)=2.811 E(IMPR)=6.118 E(VDW )=25.563 E(ELEC)=65.732 | | E(HARM)=13.889 E(CDIH)=1.811 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6230.808 E(kin)=4362.722 temperature=294.076 | | Etotal =-10593.530 grad(E)=28.401 E(BOND)=1661.732 E(ANGL)=1176.106 | | E(DIHE)=624.829 E(IMPR)=152.975 E(VDW )=811.385 E(ELEC)=-16134.213 | | E(HARM)=1091.832 E(CDIH)=7.877 E(NCS )=0.000 E(NOE )=13.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=548.643 E(kin)=222.993 temperature=15.031 | | Etotal =409.915 grad(E)=1.304 E(BOND)=104.453 E(ANGL)=81.239 | | E(DIHE)=5.388 E(IMPR)=7.985 E(VDW )=60.910 E(ELEC)=121.761 | | E(HARM)=224.803 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=3.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.03761 -8.31812 12.82878 velocity [A/ps] : 0.01536 0.01236 0.01790 ang. mom. [amu A/ps] : 108176.72993 1965.78211 161573.83735 kin. ener. [Kcal/mol] : 0.21089 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: 4977 atoms have been selected out of 4977 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4977 atoms have been selected out of 4977 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1949 atoms have been selected out of 4977 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 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= 14931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.03761 -8.31812 12.82878 velocity [A/ps] : 0.05526 0.00684 0.02439 ang. mom. [amu A/ps] :-112172.00414 222847.58297 155120.71580 kin. ener. [Kcal/mol] : 1.09895 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.03761 -8.31812 12.82878 velocity [A/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)=-5893.128 E(kin)=5845.798 temperature=394.045 | | Etotal =-11738.927 grad(E)=27.321 E(BOND)=1658.496 E(ANGL)=1129.901 | | E(DIHE)=629.754 E(IMPR)=139.425 E(VDW )=853.164 E(ELEC)=-16178.786 | | E(HARM)=0.000 E(CDIH)=13.743 E(NCS )=0.000 E(NOE )=15.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2851.800 E(kin)=5843.711 temperature=393.904 | | Etotal =-8695.512 grad(E)=34.017 E(BOND)=2276.381 E(ANGL)=1604.236 | | E(DIHE)=628.817 E(IMPR)=176.090 E(VDW )=661.018 E(ELEC)=-15686.733 | | E(HARM)=1622.271 E(CDIH)=14.069 E(NCS )=0.000 E(NOE )=8.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4148.616 E(kin)=5437.198 temperature=366.502 | | Etotal =-9585.814 grad(E)=32.207 E(BOND)=2035.546 E(ANGL)=1454.812 | | E(DIHE)=630.679 E(IMPR)=149.458 E(VDW )=836.538 E(ELEC)=-15974.483 | | E(HARM)=1253.054 E(CDIH)=10.696 E(NCS )=0.000 E(NOE )=17.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1005.431 E(kin)=229.190 temperature=15.449 | | Etotal =887.129 grad(E)=1.624 E(BOND)=145.358 E(ANGL)=119.044 | | E(DIHE)=1.236 E(IMPR)=13.769 E(VDW )=116.479 E(ELEC)=215.373 | | E(HARM)=555.568 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=4.345 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2890.414 E(kin)=5877.351 temperature=396.171 | | Etotal =-8767.766 grad(E)=34.669 E(BOND)=2282.932 E(ANGL)=1698.398 | | E(DIHE)=629.461 E(IMPR)=173.435 E(VDW )=894.224 E(ELEC)=-15957.076 | | E(HARM)=1487.915 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=17.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2857.927 E(kin)=5943.265 temperature=400.614 | | Etotal =-8801.193 grad(E)=34.093 E(BOND)=2232.573 E(ANGL)=1607.037 | | E(DIHE)=630.901 E(IMPR)=171.834 E(VDW )=752.953 E(ELEC)=-15717.985 | | E(HARM)=1494.453 E(CDIH)=11.705 E(NCS )=0.000 E(NOE )=15.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.650 E(kin)=77.730 temperature=5.239 | | Etotal =82.309 grad(E)=0.688 E(BOND)=57.681 E(ANGL)=61.689 | | E(DIHE)=2.316 E(IMPR)=4.080 E(VDW )=76.534 E(ELEC)=107.891 | | E(HARM)=33.812 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=5.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3503.272 E(kin)=5690.232 temperature=383.558 | | Etotal =-9193.503 grad(E)=33.150 E(BOND)=2134.059 E(ANGL)=1530.925 | | E(DIHE)=630.790 E(IMPR)=160.646 E(VDW )=794.746 E(ELEC)=-15846.234 | | E(HARM)=1373.754 E(CDIH)=11.200 E(NCS )=0.000 E(NOE )=16.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=960.378 E(kin)=305.469 temperature=20.591 | | Etotal =742.155 grad(E)=1.564 E(BOND)=148.097 E(ANGL)=121.579 | | E(DIHE)=1.860 E(IMPR)=15.109 E(VDW )=107.047 E(ELEC)=213.216 | | E(HARM)=411.665 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=5.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2998.416 E(kin)=5914.319 temperature=398.663 | | Etotal =-8912.735 grad(E)=34.037 E(BOND)=2153.853 E(ANGL)=1591.531 | | E(DIHE)=638.600 E(IMPR)=179.680 E(VDW )=794.207 E(ELEC)=-15707.791 | | E(HARM)=1411.974 E(CDIH)=9.700 E(NCS )=0.000 E(NOE )=15.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2971.334 E(kin)=5951.401 temperature=401.163 | | Etotal =-8922.736 grad(E)=33.913 E(BOND)=2205.018 E(ANGL)=1545.659 | | E(DIHE)=634.370 E(IMPR)=169.107 E(VDW )=826.981 E(ELEC)=-15759.122 | | E(HARM)=1428.625 E(CDIH)=10.588 E(NCS )=0.000 E(NOE )=16.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.126 E(kin)=67.126 temperature=4.525 | | Etotal =67.992 grad(E)=0.642 E(BOND)=56.460 E(ANGL)=57.596 | | E(DIHE)=3.119 E(IMPR)=7.844 E(VDW )=41.412 E(ELEC)=84.374 | | E(HARM)=33.307 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=2.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3325.959 E(kin)=5777.288 temperature=389.427 | | Etotal =-9103.247 grad(E)=33.404 E(BOND)=2157.712 E(ANGL)=1535.836 | | E(DIHE)=631.984 E(IMPR)=163.467 E(VDW )=805.491 E(ELEC)=-15817.197 | | E(HARM)=1392.044 E(CDIH)=10.996 E(NCS )=0.000 E(NOE )=16.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=823.514 E(kin)=280.833 temperature=18.930 | | Etotal =620.507 grad(E)=1.377 E(BOND)=129.628 E(ANGL)=104.921 | | E(DIHE)=2.898 E(IMPR)=13.734 E(VDW )=91.880 E(ELEC)=185.382 | | E(HARM)=337.665 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=4.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3008.027 E(kin)=6093.917 temperature=410.769 | | Etotal =-9101.944 grad(E)=32.789 E(BOND)=2139.157 E(ANGL)=1474.812 | | E(DIHE)=643.648 E(IMPR)=150.835 E(VDW )=852.421 E(ELEC)=-15726.921 | | E(HARM)=1333.326 E(CDIH)=17.276 E(NCS )=0.000 E(NOE )=13.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2973.409 E(kin)=5939.392 temperature=400.353 | | Etotal =-8912.801 grad(E)=33.862 E(BOND)=2200.715 E(ANGL)=1552.838 | | E(DIHE)=643.399 E(IMPR)=160.412 E(VDW )=812.293 E(ELEC)=-15709.736 | | E(HARM)=1399.853 E(CDIH)=10.951 E(NCS )=0.000 E(NOE )=16.474 | | 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)=17.604 E(kin)=69.847 temperature=4.708 | | Etotal =73.415 grad(E)=0.620 E(BOND)=63.503 E(ANGL)=53.987 | | E(DIHE)=3.922 E(IMPR)=6.997 E(VDW )=25.608 E(ELEC)=54.299 | | E(HARM)=39.650 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=3.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3237.822 E(kin)=5817.814 temperature=392.158 | | Etotal =-9055.636 grad(E)=33.519 E(BOND)=2168.463 E(ANGL)=1540.087 | | E(DIHE)=634.838 E(IMPR)=162.703 E(VDW )=807.191 E(ELEC)=-15790.332 | | E(HARM)=1393.996 E(CDIH)=10.985 E(NCS )=0.000 E(NOE )=16.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=729.392 E(kin)=255.533 temperature=17.225 | | Etotal =544.904 grad(E)=1.248 E(BOND)=118.142 E(ANGL)=95.074 | | E(DIHE)=5.880 E(IMPR)=12.468 E(VDW )=80.648 E(ELEC)=169.344 | | E(HARM)=293.117 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=4.084 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.03153 -8.31950 12.82808 velocity [A/ps] : 0.03187 -0.00213 -0.00250 ang. mom. [amu A/ps] : 194538.26886 -95867.29171-109133.68904 kin. ener. [Kcal/mol] : 0.30524 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: 4977 atoms have been selected out of 4977 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4977 atoms have been selected out of 4977 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1949 atoms have been selected out of 4977 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 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= 14931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.03153 -8.31950 12.82808 velocity [A/ps] : -0.03427 -0.00210 -0.03632 ang. mom. [amu A/ps] : 225367.32756 210670.81511 78635.25728 kin. ener. [Kcal/mol] : 0.74284 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.03153 -8.31950 12.82808 velocity [A/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)=-2989.165 E(kin)=7446.105 temperature=501.916 | | Etotal =-10435.270 grad(E)=32.286 E(BOND)=2139.157 E(ANGL)=1474.812 | | E(DIHE)=643.648 E(IMPR)=150.835 E(VDW )=852.421 E(ELEC)=-15726.921 | | E(HARM)=0.000 E(CDIH)=17.276 E(NCS )=0.000 E(NOE )=13.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=295.422 E(kin)=7165.617 temperature=483.009 | | Etotal =-6870.195 grad(E)=38.872 E(BOND)=2765.034 E(ANGL)=2007.355 | | E(DIHE)=642.368 E(IMPR)=200.090 E(VDW )=648.598 E(ELEC)=-15232.731 | | E(HARM)=2056.007 E(CDIH)=23.361 E(NCS )=0.000 E(NOE )=19.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1167.542 E(kin)=6875.583 temperature=463.459 | | Etotal =-8043.126 grad(E)=36.507 E(BOND)=2495.347 E(ANGL)=1798.818 | | E(DIHE)=642.857 E(IMPR)=170.681 E(VDW )=796.846 E(ELEC)=-15495.638 | | E(HARM)=1510.858 E(CDIH)=14.816 E(NCS )=0.000 E(NOE )=22.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1111.800 E(kin)=262.220 temperature=17.675 | | Etotal =1022.647 grad(E)=1.681 E(BOND)=175.131 E(ANGL)=127.083 | | E(DIHE)=2.933 E(IMPR)=12.793 E(VDW )=101.698 E(ELEC)=171.100 | | E(HARM)=690.020 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=4.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=80.888 E(kin)=7394.777 temperature=498.456 | | Etotal =-7313.889 grad(E)=38.612 E(BOND)=2680.970 E(ANGL)=2035.759 | | E(DIHE)=632.226 E(IMPR)=176.708 E(VDW )=798.886 E(ELEC)=-15372.991 | | E(HARM)=1703.327 E(CDIH)=9.974 E(NCS )=0.000 E(NOE )=21.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=244.578 E(kin)=7458.870 temperature=502.776 | | Etotal =-7214.292 grad(E)=38.383 E(BOND)=2715.583 E(ANGL)=1958.196 | | E(DIHE)=638.804 E(IMPR)=183.430 E(VDW )=719.520 E(ELEC)=-15275.778 | | E(HARM)=1814.362 E(CDIH)=11.835 E(NCS )=0.000 E(NOE )=19.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.816 E(kin)=99.152 temperature=6.683 | | Etotal =145.018 grad(E)=0.647 E(BOND)=54.134 E(ANGL)=67.207 | | E(DIHE)=5.433 E(IMPR)=5.132 E(VDW )=63.348 E(ELEC)=74.357 | | E(HARM)=87.444 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=2.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-461.482 E(kin)=7167.227 temperature=483.117 | | Etotal =-7628.709 grad(E)=37.445 E(BOND)=2605.465 E(ANGL)=1878.507 | | E(DIHE)=640.830 E(IMPR)=177.055 E(VDW )=758.183 E(ELEC)=-15385.708 | | E(HARM)=1662.610 E(CDIH)=13.326 E(NCS )=0.000 E(NOE )=21.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1058.895 E(kin)=352.635 temperature=23.770 | | Etotal =839.738 grad(E)=1.582 E(BOND)=170.079 E(ANGL)=129.165 | | E(DIHE)=4.813 E(IMPR)=11.646 E(VDW )=93.126 E(ELEC)=171.717 | | E(HARM)=514.699 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=3.612 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=158.465 E(kin)=7424.063 temperature=500.430 | | Etotal =-7265.598 grad(E)=37.888 E(BOND)=2659.777 E(ANGL)=1948.106 | | E(DIHE)=636.930 E(IMPR)=174.660 E(VDW )=738.549 E(ELEC)=-15202.416 | | E(HARM)=1748.639 E(CDIH)=13.599 E(NCS )=0.000 E(NOE )=16.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=89.406 E(kin)=7405.020 temperature=499.146 | | Etotal =-7315.615 grad(E)=38.111 E(BOND)=2673.846 E(ANGL)=1945.860 | | E(DIHE)=640.570 E(IMPR)=170.802 E(VDW )=764.812 E(ELEC)=-15309.571 | | E(HARM)=1764.485 E(CDIH)=12.443 E(NCS )=0.000 E(NOE )=21.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.922 E(kin)=81.756 temperature=5.511 | | Etotal =97.642 grad(E)=0.566 E(BOND)=65.417 E(ANGL)=62.701 | | E(DIHE)=2.995 E(IMPR)=6.329 E(VDW )=33.823 E(ELEC)=37.245 | | E(HARM)=39.085 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=3.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-277.853 E(kin)=7246.491 temperature=488.460 | | Etotal =-7524.344 grad(E)=37.667 E(BOND)=2628.259 E(ANGL)=1900.958 | | E(DIHE)=640.743 E(IMPR)=174.971 E(VDW )=760.392 E(ELEC)=-15360.329 | | E(HARM)=1696.568 E(CDIH)=13.031 E(NCS )=0.000 E(NOE )=21.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=903.203 E(kin)=312.561 temperature=21.069 | | Etotal =703.611 grad(E)=1.369 E(BOND)=147.479 E(ANGL)=115.936 | | E(DIHE)=4.296 E(IMPR)=10.605 E(VDW )=78.567 E(ELEC)=146.316 | | E(HARM)=423.587 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=3.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=121.881 E(kin)=7542.865 temperature=508.438 | | Etotal =-7420.984 grad(E)=37.666 E(BOND)=2644.238 E(ANGL)=1835.046 | | E(DIHE)=648.411 E(IMPR)=181.093 E(VDW )=740.918 E(ELEC)=-15231.398 | | E(HARM)=1722.109 E(CDIH)=12.262 E(NCS )=0.000 E(NOE )=26.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=152.117 E(kin)=7426.727 temperature=500.609 | | Etotal =-7274.610 grad(E)=38.249 E(BOND)=2693.022 E(ANGL)=1931.067 | | E(DIHE)=644.041 E(IMPR)=183.449 E(VDW )=748.754 E(ELEC)=-15280.177 | | E(HARM)=1771.034 E(CDIH)=11.892 E(NCS )=0.000 E(NOE )=22.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.372 E(kin)=62.352 temperature=4.203 | | Etotal =66.796 grad(E)=0.392 E(BOND)=43.630 E(ANGL)=53.287 | | E(DIHE)=2.973 E(IMPR)=4.554 E(VDW )=40.365 E(ELEC)=53.082 | | E(HARM)=25.244 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=4.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-170.360 E(kin)=7291.550 temperature=491.498 | | Etotal =-7461.910 grad(E)=37.812 E(BOND)=2644.450 E(ANGL)=1908.485 | | E(DIHE)=641.568 E(IMPR)=177.090 E(VDW )=757.483 E(ELEC)=-15340.291 | | E(HARM)=1715.185 E(CDIH)=12.746 E(NCS )=0.000 E(NOE )=21.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=804.142 E(kin)=283.432 temperature=19.105 | | Etotal =619.767 grad(E)=1.227 E(BOND)=132.570 E(ANGL)=104.693 | | E(DIHE)=4.253 E(IMPR)=10.150 E(VDW )=71.150 E(ELEC)=134.035 | | E(HARM)=368.468 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=3.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/ps] : -0.00539 -0.02295 0.04679 ang. mom. [amu A/ps] : 276669.47696 44341.88196 165005.12719 kin. ener. [Kcal/mol] : 0.81651 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: 4977 atoms have been selected out of 4977 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4977 atoms have been selected out of 4977 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4977 SELRPN: 0 atoms have been selected out of 4977 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 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= 14931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/ps] : -0.02485 -0.03643 0.04169 ang. mom. [amu A/ps] : -14526.72833 120808.25088 141282.14276 kin. ener. [Kcal/mol] : 1.09516 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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 12697 exclusions, 4287 interactions(1-4) and 8410 GB exclusions NBONDS: found 483625 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)=-357.133 E(kin)=7489.137 temperature=504.816 | | Etotal =-7846.270 grad(E)=37.245 E(BOND)=2644.238 E(ANGL)=1835.046 | | E(DIHE)=1945.234 E(IMPR)=181.093 E(VDW )=740.918 E(ELEC)=-15231.398 | | E(HARM)=0.000 E(CDIH)=12.262 E(NCS )=0.000 E(NOE )=26.336 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-382.150 E(kin)=7352.208 temperature=495.586 | | Etotal =-7734.357 grad(E)=36.790 E(BOND)=2499.329 E(ANGL)=2070.347 | | E(DIHE)=1676.101 E(IMPR)=213.045 E(VDW )=577.954 E(ELEC)=-14827.739 | | E(HARM)=0.000 E(CDIH)=16.286 E(NCS )=0.000 E(NOE )=40.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-376.535 E(kin)=7416.390 temperature=499.913 | | Etotal =-7792.925 grad(E)=36.787 E(BOND)=2539.790 E(ANGL)=1990.460 | | E(DIHE)=1771.810 E(IMPR)=198.792 E(VDW )=707.124 E(ELEC)=-15042.266 | | E(HARM)=0.000 E(CDIH)=14.239 E(NCS )=0.000 E(NOE )=27.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.355 E(kin)=82.252 temperature=5.544 | | Etotal =89.547 grad(E)=0.348 E(BOND)=54.897 E(ANGL)=71.576 | | E(DIHE)=76.117 E(IMPR)=8.398 E(VDW )=79.088 E(ELEC)=115.062 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=5.874 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-605.724 E(kin)=7449.861 temperature=502.169 | | Etotal =-8055.585 grad(E)=37.012 E(BOND)=2487.343 E(ANGL)=2204.845 | | E(DIHE)=1570.612 E(IMPR)=214.248 E(VDW )=511.722 E(ELEC)=-15089.622 | | E(HARM)=0.000 E(CDIH)=15.999 E(NCS )=0.000 E(NOE )=29.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-469.279 E(kin)=7450.273 temperature=502.197 | | Etotal =-7919.553 grad(E)=36.624 E(BOND)=2498.187 E(ANGL)=2088.663 | | E(DIHE)=1620.360 E(IMPR)=215.405 E(VDW )=508.832 E(ELEC)=-14900.870 | | E(HARM)=0.000 E(CDIH)=16.487 E(NCS )=0.000 E(NOE )=33.381 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.076 E(kin)=74.345 temperature=5.011 | | Etotal =101.366 grad(E)=0.426 E(BOND)=47.679 E(ANGL)=51.623 | | E(DIHE)=26.647 E(IMPR)=5.812 E(VDW )=23.514 E(ELEC)=87.966 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=5.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-422.907 E(kin)=7433.332 temperature=501.055 | | Etotal =-7856.239 grad(E)=36.706 E(BOND)=2518.989 E(ANGL)=2039.561 | | E(DIHE)=1696.085 E(IMPR)=207.099 E(VDW )=607.978 E(ELEC)=-14971.568 | | E(HARM)=0.000 E(CDIH)=15.363 E(NCS )=0.000 E(NOE )=30.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=74.402 E(kin)=80.208 temperature=5.407 | | Etotal =114.697 grad(E)=0.397 E(BOND)=55.464 E(ANGL)=79.404 | | E(DIHE)=94.795 E(IMPR)=11.007 E(VDW )=115.038 E(ELEC)=124.446 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=6.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-850.166 E(kin)=7475.483 temperature=503.896 | | Etotal =-8325.650 grad(E)=36.739 E(BOND)=2409.911 E(ANGL)=2144.152 | | E(DIHE)=1559.676 E(IMPR)=241.119 E(VDW )=495.103 E(ELEC)=-15221.520 | | E(HARM)=0.000 E(CDIH)=10.226 E(NCS )=0.000 E(NOE )=35.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-770.603 E(kin)=7449.113 temperature=502.118 | | Etotal =-8219.716 grad(E)=36.284 E(BOND)=2458.676 E(ANGL)=2089.046 | | E(DIHE)=1587.775 E(IMPR)=222.139 E(VDW )=525.849 E(ELEC)=-15148.159 | | E(HARM)=0.000 E(CDIH)=14.971 E(NCS )=0.000 E(NOE )=29.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.968 E(kin)=72.371 temperature=4.878 | | Etotal =77.123 grad(E)=0.462 E(BOND)=46.853 E(ANGL)=43.469 | | E(DIHE)=18.034 E(IMPR)=12.458 E(VDW )=20.993 E(ELEC)=34.592 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=5.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-538.806 E(kin)=7438.592 temperature=501.409 | | Etotal =-7977.398 grad(E)=36.565 E(BOND)=2498.885 E(ANGL)=2056.056 | | E(DIHE)=1659.982 E(IMPR)=212.112 E(VDW )=580.602 E(ELEC)=-15030.432 | | E(HARM)=0.000 E(CDIH)=15.232 E(NCS )=0.000 E(NOE )=30.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=177.166 E(kin)=78.039 temperature=5.260 | | Etotal =200.280 grad(E)=0.465 E(BOND)=59.924 E(ANGL)=73.331 | | E(DIHE)=93.306 E(IMPR)=13.519 E(VDW )=102.315 E(ELEC)=132.866 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=6.359 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 492122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1059.613 E(kin)=7426.408 temperature=500.588 | | Etotal =-8486.021 grad(E)=36.094 E(BOND)=2342.377 E(ANGL)=2162.749 | | E(DIHE)=1571.817 E(IMPR)=235.789 E(VDW )=450.717 E(ELEC)=-15299.945 | | E(HARM)=0.000 E(CDIH)=7.805 E(NCS )=0.000 E(NOE )=42.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-984.079 E(kin)=7441.802 temperature=501.626 | | Etotal =-8425.881 grad(E)=36.027 E(BOND)=2425.086 E(ANGL)=2093.223 | | E(DIHE)=1570.188 E(IMPR)=228.634 E(VDW )=514.579 E(ELEC)=-15307.121 | | E(HARM)=0.000 E(CDIH)=16.186 E(NCS )=0.000 E(NOE )=33.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.164 E(kin)=64.055 temperature=4.318 | | Etotal =72.299 grad(E)=0.440 E(BOND)=59.917 E(ANGL)=38.769 | | E(DIHE)=7.320 E(IMPR)=7.026 E(VDW )=61.827 E(ELEC)=55.621 | | E(HARM)=0.000 E(CDIH)=7.237 E(NCS )=0.000 E(NOE )=4.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-650.124 E(kin)=7439.395 temperature=501.463 | | Etotal =-8089.519 grad(E)=36.431 E(BOND)=2480.435 E(ANGL)=2065.348 | | E(DIHE)=1637.533 E(IMPR)=216.242 E(VDW )=564.096 E(ELEC)=-15099.604 | | E(HARM)=0.000 E(CDIH)=15.471 E(NCS )=0.000 E(NOE )=30.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=247.307 E(kin)=74.801 temperature=5.042 | | Etotal =262.876 grad(E)=0.514 E(BOND)=67.911 E(ANGL)=68.321 | | E(DIHE)=89.748 E(IMPR)=14.163 E(VDW )=98.103 E(ELEC)=168.428 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=6.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1313.746 E(kin)=7390.220 temperature=498.149 | | Etotal =-8703.965 grad(E)=35.920 E(BOND)=2360.015 E(ANGL)=2147.635 | | E(DIHE)=1540.099 E(IMPR)=245.503 E(VDW )=568.105 E(ELEC)=-15626.062 | | E(HARM)=0.000 E(CDIH)=24.634 E(NCS )=0.000 E(NOE )=36.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1177.741 E(kin)=7447.465 temperature=502.007 | | Etotal =-8625.207 grad(E)=35.782 E(BOND)=2390.123 E(ANGL)=2094.426 | | E(DIHE)=1554.370 E(IMPR)=238.083 E(VDW )=525.591 E(ELEC)=-15476.512 | | E(HARM)=0.000 E(CDIH)=15.378 E(NCS )=0.000 E(NOE )=33.336 | | 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)=76.201 E(kin)=43.138 temperature=2.908 | | Etotal =90.597 grad(E)=0.274 E(BOND)=41.307 E(ANGL)=32.022 | | E(DIHE)=12.517 E(IMPR)=6.132 E(VDW )=29.865 E(ELEC)=81.479 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=3.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-755.647 E(kin)=7441.009 temperature=501.572 | | Etotal =-8196.656 grad(E)=36.301 E(BOND)=2462.372 E(ANGL)=2071.163 | | E(DIHE)=1620.901 E(IMPR)=220.611 E(VDW )=556.395 E(ELEC)=-15174.986 | | E(HARM)=0.000 E(CDIH)=15.452 E(NCS )=0.000 E(NOE )=31.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=307.621 E(kin)=69.705 temperature=4.699 | | Etotal =320.685 grad(E)=0.542 E(BOND)=73.046 E(ANGL)=63.833 | | E(DIHE)=87.073 E(IMPR)=15.631 E(VDW )=90.083 E(ELEC)=216.221 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=5.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1430.541 E(kin)=7372.884 temperature=496.980 | | Etotal =-8803.425 grad(E)=35.612 E(BOND)=2332.736 E(ANGL)=2097.699 | | E(DIHE)=1569.297 E(IMPR)=256.175 E(VDW )=557.133 E(ELEC)=-15669.194 | | E(HARM)=0.000 E(CDIH)=15.563 E(NCS )=0.000 E(NOE )=37.165 | | 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)=-1382.924 E(kin)=7430.588 temperature=500.870 | | Etotal =-8813.512 grad(E)=35.560 E(BOND)=2369.703 E(ANGL)=2080.715 | | E(DIHE)=1551.681 E(IMPR)=248.220 E(VDW )=548.087 E(ELEC)=-15654.354 | | E(HARM)=0.000 E(CDIH)=14.699 E(NCS )=0.000 E(NOE )=27.736 | | 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)=61.666 E(kin)=46.376 temperature=3.126 | | Etotal =71.640 grad(E)=0.227 E(BOND)=36.159 E(ANGL)=36.896 | | E(DIHE)=13.698 E(IMPR)=3.888 E(VDW )=15.638 E(ELEC)=69.494 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=3.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-860.194 E(kin)=7439.272 temperature=501.455 | | Etotal =-8299.466 grad(E)=36.177 E(BOND)=2446.928 E(ANGL)=2072.755 | | E(DIHE)=1609.364 E(IMPR)=225.212 E(VDW )=555.010 E(ELEC)=-15254.880 | | E(HARM)=0.000 E(CDIH)=15.327 E(NCS )=0.000 E(NOE )=30.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=366.254 E(kin)=66.502 temperature=4.483 | | Etotal =373.367 grad(E)=0.574 E(BOND)=76.532 E(ANGL)=60.292 | | E(DIHE)=83.755 E(IMPR)=17.663 E(VDW )=82.540 E(ELEC)=267.732 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=5.681 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 511916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1478.510 E(kin)=7437.635 temperature=501.345 | | Etotal =-8916.145 grad(E)=35.349 E(BOND)=2292.954 E(ANGL)=2033.323 | | E(DIHE)=1541.133 E(IMPR)=240.451 E(VDW )=621.492 E(ELEC)=-15708.309 | | E(HARM)=0.000 E(CDIH)=25.333 E(NCS )=0.000 E(NOE )=37.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1440.019 E(kin)=7425.128 temperature=500.502 | | Etotal =-8865.147 grad(E)=35.532 E(BOND)=2367.208 E(ANGL)=2049.193 | | E(DIHE)=1552.140 E(IMPR)=240.952 E(VDW )=575.818 E(ELEC)=-15701.740 | | E(HARM)=0.000 E(CDIH)=18.189 E(NCS )=0.000 E(NOE )=33.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.335 E(kin)=36.849 temperature=2.484 | | Etotal =49.367 grad(E)=0.205 E(BOND)=42.055 E(ANGL)=35.832 | | E(DIHE)=7.662 E(IMPR)=5.850 E(VDW )=19.126 E(ELEC)=59.159 | | E(HARM)=0.000 E(CDIH)=5.926 E(NCS )=0.000 E(NOE )=5.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-943.026 E(kin)=7437.251 temperature=501.319 | | Etotal =-8380.277 grad(E)=36.085 E(BOND)=2435.539 E(ANGL)=2069.389 | | E(DIHE)=1601.189 E(IMPR)=227.461 E(VDW )=557.983 E(ELEC)=-15318.717 | | E(HARM)=0.000 E(CDIH)=15.736 E(NCS )=0.000 E(NOE )=31.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=395.354 E(kin)=63.318 temperature=4.268 | | Etotal =398.773 grad(E)=0.583 E(BOND)=77.789 E(ANGL)=58.027 | | E(DIHE)=80.138 E(IMPR)=17.397 E(VDW )=77.103 E(ELEC)=293.924 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=5.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1498.225 E(kin)=7492.939 temperature=505.072 | | Etotal =-8991.164 grad(E)=35.157 E(BOND)=2288.124 E(ANGL)=2027.006 | | E(DIHE)=1532.358 E(IMPR)=262.375 E(VDW )=551.193 E(ELEC)=-15686.387 | | E(HARM)=0.000 E(CDIH)=14.307 E(NCS )=0.000 E(NOE )=19.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1488.630 E(kin)=7421.099 temperature=500.230 | | Etotal =-8909.729 grad(E)=35.451 E(BOND)=2361.131 E(ANGL)=2068.676 | | E(DIHE)=1529.399 E(IMPR)=242.766 E(VDW )=617.576 E(ELEC)=-15772.866 | | E(HARM)=0.000 E(CDIH)=16.835 E(NCS )=0.000 E(NOE )=26.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.392 E(kin)=41.713 temperature=2.812 | | Etotal =45.163 grad(E)=0.145 E(BOND)=44.135 E(ANGL)=36.365 | | E(DIHE)=10.755 E(IMPR)=5.378 E(VDW )=50.382 E(ELEC)=68.924 | | E(HARM)=0.000 E(CDIH)=3.623 E(NCS )=0.000 E(NOE )=4.412 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1011.226 E(kin)=7435.232 temperature=501.183 | | Etotal =-8446.459 grad(E)=36.006 E(BOND)=2426.238 E(ANGL)=2069.300 | | E(DIHE)=1592.215 E(IMPR)=229.374 E(VDW )=565.432 E(ELEC)=-15375.486 | | E(HARM)=0.000 E(CDIH)=15.873 E(NCS )=0.000 E(NOE )=30.595 | | 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 400 steps ----------------------- | E(kin)+E(total)=411.590 E(kin)=61.271 temperature=4.130 | | Etotal =412.380 grad(E)=0.586 E(BOND)=78.383 E(ANGL)=55.782 | | E(DIHE)=78.724 E(IMPR)=17.148 E(VDW )=76.860 E(ELEC)=314.237 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=5.782 | | 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 527471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1582.157 E(kin)=7516.458 temperature=506.658 | | Etotal =-9098.615 grad(E)=34.939 E(BOND)=2354.248 E(ANGL)=2010.536 | | E(DIHE)=1537.107 E(IMPR)=240.564 E(VDW )=463.567 E(ELEC)=-15758.458 | | E(HARM)=0.000 E(CDIH)=11.394 E(NCS )=0.000 E(NOE )=42.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1548.232 E(kin)=7428.133 temperature=500.704 | | Etotal =-8976.365 grad(E)=35.405 E(BOND)=2350.745 E(ANGL)=2046.450 | | E(DIHE)=1535.008 E(IMPR)=246.959 E(VDW )=508.948 E(ELEC)=-15714.651 | | E(HARM)=0.000 E(CDIH)=16.268 E(NCS )=0.000 E(NOE )=33.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.115 E(kin)=47.548 temperature=3.205 | | Etotal =51.895 grad(E)=0.383 E(BOND)=36.612 E(ANGL)=34.269 | | E(DIHE)=6.567 E(IMPR)=7.116 E(VDW )=30.775 E(ELEC)=48.330 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=5.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1070.894 E(kin)=7434.444 temperature=501.129 | | Etotal =-8505.337 grad(E)=35.939 E(BOND)=2417.850 E(ANGL)=2066.761 | | E(DIHE)=1585.859 E(IMPR)=231.328 E(VDW )=559.156 E(ELEC)=-15413.171 | | E(HARM)=0.000 E(CDIH)=15.917 E(NCS )=0.000 E(NOE )=30.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=423.214 E(kin)=59.943 temperature=4.041 | | Etotal =423.314 grad(E)=0.598 E(BOND)=78.569 E(ANGL)=54.295 | | E(DIHE)=76.400 E(IMPR)=17.250 E(VDW )=75.309 E(ELEC)=315.268 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=5.893 | | 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 533471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1661.495 E(kin)=7388.612 temperature=498.040 | | Etotal =-9050.107 grad(E)=35.006 E(BOND)=2345.868 E(ANGL)=2056.646 | | E(DIHE)=1508.576 E(IMPR)=248.675 E(VDW )=589.675 E(ELEC)=-15855.383 | | E(HARM)=0.000 E(CDIH)=14.139 E(NCS )=0.000 E(NOE )=41.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1616.017 E(kin)=7423.810 temperature=500.413 | | Etotal =-9039.828 grad(E)=35.384 E(BOND)=2355.762 E(ANGL)=2016.776 | | E(DIHE)=1514.036 E(IMPR)=244.669 E(VDW )=591.531 E(ELEC)=-15821.552 | | E(HARM)=0.000 E(CDIH)=18.269 E(NCS )=0.000 E(NOE )=40.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.079 E(kin)=40.998 temperature=2.764 | | Etotal =50.221 grad(E)=0.272 E(BOND)=30.521 E(ANGL)=37.278 | | E(DIHE)=12.836 E(IMPR)=4.776 E(VDW )=52.068 E(ELEC)=41.681 | | E(HARM)=0.000 E(CDIH)=5.343 E(NCS )=0.000 E(NOE )=6.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1125.406 E(kin)=7433.380 temperature=501.058 | | Etotal =-8558.786 grad(E)=35.884 E(BOND)=2411.641 E(ANGL)=2061.763 | | E(DIHE)=1578.677 E(IMPR)=232.662 E(VDW )=562.394 E(ELEC)=-15454.009 | | E(HARM)=0.000 E(CDIH)=16.152 E(NCS )=0.000 E(NOE )=31.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=433.643 E(kin)=58.413 temperature=3.937 | | Etotal =432.711 grad(E)=0.598 E(BOND)=77.433 E(ANGL)=54.927 | | E(DIHE)=75.723 E(IMPR)=16.914 E(VDW )=73.957 E(ELEC)=323.478 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=6.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1633.919 E(kin)=7499.223 temperature=505.496 | | Etotal =-9133.143 grad(E)=35.086 E(BOND)=2362.126 E(ANGL)=2035.285 | | E(DIHE)=1493.331 E(IMPR)=242.899 E(VDW )=598.348 E(ELEC)=-15924.813 | | E(HARM)=0.000 E(CDIH)=16.233 E(NCS )=0.000 E(NOE )=43.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1568.699 E(kin)=7418.560 temperature=500.059 | | Etotal =-8987.259 grad(E)=35.436 E(BOND)=2351.307 E(ANGL)=2056.157 | | E(DIHE)=1497.262 E(IMPR)=263.987 E(VDW )=581.856 E(ELEC)=-15790.688 | | E(HARM)=0.000 E(CDIH)=15.764 E(NCS )=0.000 E(NOE )=37.095 | | 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)=30.003 E(kin)=53.954 temperature=3.637 | | Etotal =59.777 grad(E)=0.357 E(BOND)=29.024 E(ANGL)=41.786 | | E(DIHE)=11.457 E(IMPR)=9.543 E(VDW )=22.107 E(ELEC)=57.645 | | E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=4.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1165.705 E(kin)=7432.033 temperature=500.967 | | Etotal =-8597.738 grad(E)=35.843 E(BOND)=2406.156 E(ANGL)=2061.253 | | E(DIHE)=1571.275 E(IMPR)=235.510 E(VDW )=564.163 E(ELEC)=-15484.616 | | E(HARM)=0.000 E(CDIH)=16.117 E(NCS )=0.000 E(NOE )=32.404 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=432.751 E(kin)=58.178 temperature=3.922 | | Etotal =430.946 grad(E)=0.594 E(BOND)=76.342 E(ANGL)=53.889 | | E(DIHE)=75.976 E(IMPR)=18.694 E(VDW )=71.051 E(ELEC)=323.722 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=6.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1669.785 E(kin)=7392.187 temperature=498.281 | | Etotal =-9061.973 grad(E)=35.762 E(BOND)=2327.838 E(ANGL)=2164.317 | | E(DIHE)=1463.740 E(IMPR)=274.744 E(VDW )=435.118 E(ELEC)=-15766.674 | | E(HARM)=0.000 E(CDIH)=18.924 E(NCS )=0.000 E(NOE )=20.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1671.300 E(kin)=7420.823 temperature=500.211 | | Etotal =-9092.123 grad(E)=35.370 E(BOND)=2326.694 E(ANGL)=2088.471 | | E(DIHE)=1480.005 E(IMPR)=255.078 E(VDW )=458.111 E(ELEC)=-15749.856 | | E(HARM)=0.000 E(CDIH)=20.655 E(NCS )=0.000 E(NOE )=28.719 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.316 E(kin)=35.541 temperature=2.396 | | Etotal =36.591 grad(E)=0.279 E(BOND)=37.923 E(ANGL)=36.799 | | E(DIHE)=6.614 E(IMPR)=9.875 E(VDW )=80.764 E(ELEC)=83.858 | | E(HARM)=0.000 E(CDIH)=5.920 E(NCS )=0.000 E(NOE )=4.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1207.838 E(kin)=7431.099 temperature=500.904 | | Etotal =-8638.937 grad(E)=35.804 E(BOND)=2399.534 E(ANGL)=2063.521 | | E(DIHE)=1563.669 E(IMPR)=237.140 E(VDW )=555.325 E(ELEC)=-15506.720 | | E(HARM)=0.000 E(CDIH)=16.495 E(NCS )=0.000 E(NOE )=32.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=437.274 E(kin)=56.723 temperature=3.824 | | Etotal =434.765 grad(E)=0.589 E(BOND)=77.102 E(ANGL)=53.212 | | E(DIHE)=77.015 E(IMPR)=18.913 E(VDW )=77.654 E(ELEC)=319.410 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=6.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1696.119 E(kin)=7336.229 temperature=494.509 | | Etotal =-9032.348 grad(E)=36.081 E(BOND)=2392.655 E(ANGL)=2090.773 | | E(DIHE)=1526.901 E(IMPR)=274.924 E(VDW )=409.623 E(ELEC)=-15774.461 | | E(HARM)=0.000 E(CDIH)=18.572 E(NCS )=0.000 E(NOE )=28.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1693.144 E(kin)=7421.122 temperature=500.232 | | Etotal =-9114.266 grad(E)=35.317 E(BOND)=2330.669 E(ANGL)=2075.683 | | E(DIHE)=1493.793 E(IMPR)=266.311 E(VDW )=480.661 E(ELEC)=-15809.856 | | E(HARM)=0.000 E(CDIH)=18.511 E(NCS )=0.000 E(NOE )=29.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.362 E(kin)=47.153 temperature=3.178 | | Etotal =49.645 grad(E)=0.392 E(BOND)=33.932 E(ANGL)=40.839 | | E(DIHE)=23.074 E(IMPR)=7.077 E(VDW )=38.581 E(ELEC)=32.456 | | E(HARM)=0.000 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=7.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1245.169 E(kin)=7430.331 temperature=500.852 | | Etotal =-8675.501 grad(E)=35.766 E(BOND)=2394.237 E(ANGL)=2064.457 | | E(DIHE)=1558.294 E(IMPR)=239.384 E(VDW )=549.582 E(ELEC)=-15530.038 | | E(HARM)=0.000 E(CDIH)=16.650 E(NCS )=0.000 E(NOE )=31.933 | | 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 650 steps ----------------------- | E(kin)+E(total)=439.591 E(kin)=56.108 temperature=3.782 | | Etotal =436.707 grad(E)=0.591 E(BOND)=76.894 E(ANGL)=52.464 | | E(DIHE)=76.569 E(IMPR)=19.861 E(VDW )=77.953 E(ELEC)=317.460 | | E(HARM)=0.000 E(CDIH)=5.285 E(NCS )=0.000 E(NOE )=6.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1738.243 E(kin)=7479.694 temperature=504.180 | | Etotal =-9217.936 grad(E)=35.376 E(BOND)=2297.912 E(ANGL)=2001.071 | | E(DIHE)=1531.848 E(IMPR)=251.895 E(VDW )=516.250 E(ELEC)=-15857.460 | | E(HARM)=0.000 E(CDIH)=14.354 E(NCS )=0.000 E(NOE )=26.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1720.048 E(kin)=7425.011 temperature=500.494 | | Etotal =-9145.059 grad(E)=35.297 E(BOND)=2333.968 E(ANGL)=2044.045 | | E(DIHE)=1533.599 E(IMPR)=251.570 E(VDW )=445.254 E(ELEC)=-15797.470 | | E(HARM)=0.000 E(CDIH)=19.592 E(NCS )=0.000 E(NOE )=24.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.016 E(kin)=52.408 temperature=3.533 | | Etotal =56.767 grad(E)=0.419 E(BOND)=42.128 E(ANGL)=35.202 | | E(DIHE)=9.758 E(IMPR)=7.641 E(VDW )=58.876 E(ELEC)=64.372 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=5.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1279.089 E(kin)=7429.951 temperature=500.827 | | Etotal =-8709.041 grad(E)=35.733 E(BOND)=2389.932 E(ANGL)=2062.999 | | E(DIHE)=1556.530 E(IMPR)=240.255 E(VDW )=542.130 E(ELEC)=-15549.140 | | E(HARM)=0.000 E(CDIH)=16.860 E(NCS )=0.000 E(NOE )=31.393 | | 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 700 steps ----------------------- | E(kin)+E(total)=440.931 E(kin)=55.869 temperature=3.766 | | Etotal =438.115 grad(E)=0.592 E(BOND)=76.538 E(ANGL)=51.692 | | E(DIHE)=74.103 E(IMPR)=19.502 E(VDW )=81.315 E(ELEC)=314.041 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=6.813 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1750.997 E(kin)=7339.389 temperature=494.722 | | Etotal =-9090.386 grad(E)=35.305 E(BOND)=2359.466 E(ANGL)=2079.765 | | E(DIHE)=1512.378 E(IMPR)=250.882 E(VDW )=475.596 E(ELEC)=-15809.409 | | E(HARM)=0.000 E(CDIH)=16.511 E(NCS )=0.000 E(NOE )=24.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1747.910 E(kin)=7414.883 temperature=499.811 | | Etotal =-9162.794 grad(E)=35.317 E(BOND)=2336.022 E(ANGL)=2056.588 | | E(DIHE)=1516.952 E(IMPR)=251.189 E(VDW )=464.499 E(ELEC)=-15831.300 | | E(HARM)=0.000 E(CDIH)=17.130 E(NCS )=0.000 E(NOE )=26.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.120 E(kin)=53.732 temperature=3.622 | | Etotal =58.712 grad(E)=0.312 E(BOND)=48.207 E(ANGL)=40.292 | | E(DIHE)=11.470 E(IMPR)=6.737 E(VDW )=25.483 E(ELEC)=36.867 | | E(HARM)=0.000 E(CDIH)=5.212 E(NCS )=0.000 E(NOE )=4.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1310.344 E(kin)=7428.947 temperature=500.759 | | Etotal =-8739.291 grad(E)=35.705 E(BOND)=2386.338 E(ANGL)=2062.571 | | E(DIHE)=1553.892 E(IMPR)=240.984 E(VDW )=536.954 E(ELEC)=-15567.951 | | E(HARM)=0.000 E(CDIH)=16.878 E(NCS )=0.000 E(NOE )=31.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=441.809 E(kin)=55.855 temperature=3.765 | | Etotal =438.394 grad(E)=0.587 E(BOND)=76.179 E(ANGL)=51.036 | | E(DIHE)=72.328 E(IMPR)=19.116 E(VDW )=81.177 E(ELEC)=311.595 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=6.810 | | 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 564594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1714.617 E(kin)=7424.969 temperature=500.491 | | Etotal =-9139.587 grad(E)=35.290 E(BOND)=2311.452 E(ANGL)=2034.610 | | E(DIHE)=1471.247 E(IMPR)=248.027 E(VDW )=437.501 E(ELEC)=-15681.174 | | E(HARM)=0.000 E(CDIH)=15.886 E(NCS )=0.000 E(NOE )=22.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1724.529 E(kin)=7416.097 temperature=499.893 | | Etotal =-9140.627 grad(E)=35.238 E(BOND)=2316.982 E(ANGL)=2052.773 | | E(DIHE)=1484.184 E(IMPR)=254.736 E(VDW )=418.503 E(ELEC)=-15709.247 | | E(HARM)=0.000 E(CDIH)=18.519 E(NCS )=0.000 E(NOE )=22.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.437 E(kin)=39.270 temperature=2.647 | | Etotal =40.597 grad(E)=0.252 E(BOND)=36.314 E(ANGL)=32.322 | | E(DIHE)=15.010 E(IMPR)=9.907 E(VDW )=43.908 E(ELEC)=67.224 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=2.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1336.231 E(kin)=7428.144 temperature=500.705 | | Etotal =-8764.374 grad(E)=35.676 E(BOND)=2382.003 E(ANGL)=2061.959 | | E(DIHE)=1549.535 E(IMPR)=241.843 E(VDW )=529.551 E(ELEC)=-15576.782 | | E(HARM)=0.000 E(CDIH)=16.981 E(NCS )=0.000 E(NOE )=30.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=439.388 E(kin)=55.054 temperature=3.711 | | Etotal =435.566 grad(E)=0.583 E(BOND)=76.190 E(ANGL)=50.128 | | E(DIHE)=72.133 E(IMPR)=18.969 E(VDW )=84.382 E(ELEC)=304.098 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=6.912 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1673.642 E(kin)=7454.543 temperature=502.484 | | Etotal =-9128.185 grad(E)=35.101 E(BOND)=2301.376 E(ANGL)=2095.759 | | E(DIHE)=1488.934 E(IMPR)=229.381 E(VDW )=414.735 E(ELEC)=-15692.764 | | E(HARM)=0.000 E(CDIH)=15.844 E(NCS )=0.000 E(NOE )=18.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1709.062 E(kin)=7412.652 temperature=499.661 | | Etotal =-9121.714 grad(E)=35.280 E(BOND)=2325.560 E(ANGL)=2043.854 | | E(DIHE)=1484.241 E(IMPR)=238.846 E(VDW )=474.664 E(ELEC)=-15731.017 | | E(HARM)=0.000 E(CDIH)=17.604 E(NCS )=0.000 E(NOE )=24.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.516 E(kin)=45.262 temperature=3.051 | | Etotal =50.546 grad(E)=0.229 E(BOND)=37.701 E(ANGL)=25.915 | | E(DIHE)=11.471 E(IMPR)=8.014 E(VDW )=22.231 E(ELEC)=43.714 | | E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=4.371 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1358.162 E(kin)=7427.232 temperature=500.643 | | Etotal =-8785.394 grad(E)=35.652 E(BOND)=2378.683 E(ANGL)=2060.894 | | E(DIHE)=1545.694 E(IMPR)=241.667 E(VDW )=526.323 E(ELEC)=-15585.854 | | E(HARM)=0.000 E(CDIH)=17.017 E(NCS )=0.000 E(NOE )=30.182 | | 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 850 steps ----------------------- | E(kin)+E(total)=435.250 E(kin)=54.648 temperature=3.684 | | Etotal =431.020 grad(E)=0.576 E(BOND)=75.653 E(ANGL)=49.220 | | E(DIHE)=71.700 E(IMPR)=18.518 E(VDW )=83.051 E(ELEC)=297.431 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=6.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1707.246 E(kin)=7441.989 temperature=501.638 | | Etotal =-9149.235 grad(E)=35.312 E(BOND)=2315.227 E(ANGL)=2084.249 | | E(DIHE)=1474.049 E(IMPR)=244.965 E(VDW )=480.910 E(ELEC)=-15805.214 | | E(HARM)=0.000 E(CDIH)=22.443 E(NCS )=0.000 E(NOE )=34.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1727.671 E(kin)=7422.784 temperature=500.344 | | Etotal =-9150.455 grad(E)=35.279 E(BOND)=2325.954 E(ANGL)=2042.639 | | E(DIHE)=1471.902 E(IMPR)=243.166 E(VDW )=429.967 E(ELEC)=-15705.473 | | E(HARM)=0.000 E(CDIH)=18.633 E(NCS )=0.000 E(NOE )=22.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.008 E(kin)=39.741 temperature=2.679 | | Etotal =38.679 grad(E)=0.240 E(BOND)=31.839 E(ANGL)=34.614 | | E(DIHE)=10.677 E(IMPR)=5.121 E(VDW )=49.188 E(ELEC)=50.505 | | E(HARM)=0.000 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=4.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1378.690 E(kin)=7426.985 temperature=500.627 | | Etotal =-8805.675 grad(E)=35.632 E(BOND)=2375.754 E(ANGL)=2059.880 | | E(DIHE)=1541.595 E(IMPR)=241.750 E(VDW )=520.970 E(ELEC)=-15592.500 | | E(HARM)=0.000 E(CDIH)=17.107 E(NCS )=0.000 E(NOE )=29.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=431.401 E(kin)=53.938 temperature=3.636 | | Etotal =427.238 grad(E)=0.569 E(BOND)=74.884 E(ANGL)=48.704 | | E(DIHE)=71.745 E(IMPR)=18.040 E(VDW )=84.473 E(ELEC)=290.591 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=7.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1854.892 E(kin)=7438.025 temperature=501.371 | | Etotal =-9292.917 grad(E)=34.959 E(BOND)=2267.030 E(ANGL)=2026.559 | | E(DIHE)=1484.880 E(IMPR)=240.224 E(VDW )=316.611 E(ELEC)=-15668.993 | | E(HARM)=0.000 E(CDIH)=24.805 E(NCS )=0.000 E(NOE )=15.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1813.235 E(kin)=7435.481 temperature=501.199 | | Etotal =-9248.716 grad(E)=35.189 E(BOND)=2310.014 E(ANGL)=2050.151 | | E(DIHE)=1472.945 E(IMPR)=242.424 E(VDW )=402.621 E(ELEC)=-15770.017 | | E(HARM)=0.000 E(CDIH)=18.214 E(NCS )=0.000 E(NOE )=24.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.286 E(kin)=43.637 temperature=2.941 | | Etotal =61.214 grad(E)=0.251 E(BOND)=32.962 E(ANGL)=32.680 | | E(DIHE)=6.153 E(IMPR)=4.016 E(VDW )=46.921 E(ELEC)=43.589 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=5.624 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1401.561 E(kin)=7427.432 temperature=500.657 | | Etotal =-8828.993 grad(E)=35.608 E(BOND)=2372.294 E(ANGL)=2059.368 | | E(DIHE)=1537.982 E(IMPR)=241.786 E(VDW )=514.741 E(ELEC)=-15601.843 | | E(HARM)=0.000 E(CDIH)=17.165 E(NCS )=0.000 E(NOE )=29.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=431.154 E(kin)=53.479 temperature=3.605 | | Etotal =427.680 grad(E)=0.566 E(BOND)=74.734 E(ANGL)=48.043 | | E(DIHE)=71.508 E(IMPR)=17.584 E(VDW )=87.031 E(ELEC)=285.779 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=7.051 | | 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 577148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1958.795 E(kin)=7460.120 temperature=502.860 | | Etotal =-9418.915 grad(E)=34.608 E(BOND)=2270.187 E(ANGL)=2038.426 | | E(DIHE)=1501.340 E(IMPR)=238.985 E(VDW )=405.220 E(ELEC)=-15920.371 | | E(HARM)=0.000 E(CDIH)=14.135 E(NCS )=0.000 E(NOE )=33.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1901.318 E(kin)=7429.869 temperature=500.821 | | Etotal =-9331.187 grad(E)=34.995 E(BOND)=2297.836 E(ANGL)=2059.674 | | E(DIHE)=1492.027 E(IMPR)=240.911 E(VDW )=350.545 E(ELEC)=-15810.965 | | E(HARM)=0.000 E(CDIH)=16.400 E(NCS )=0.000 E(NOE )=22.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.651 E(kin)=31.281 temperature=2.109 | | Etotal =42.146 grad(E)=0.236 E(BOND)=31.195 E(ANGL)=20.621 | | E(DIHE)=8.058 E(IMPR)=7.760 E(VDW )=62.046 E(ELEC)=93.937 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=6.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1426.549 E(kin)=7427.554 temperature=500.665 | | Etotal =-8854.103 grad(E)=35.578 E(BOND)=2368.571 E(ANGL)=2059.383 | | E(DIHE)=1535.684 E(IMPR)=241.742 E(VDW )=506.531 E(ELEC)=-15612.299 | | E(HARM)=0.000 E(CDIH)=17.127 E(NCS )=0.000 E(NOE )=29.158 | | 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 1000 steps ----------------------- | E(kin)+E(total)=434.163 E(kin)=52.595 temperature=3.545 | | Etotal =431.083 grad(E)=0.570 E(BOND)=74.953 E(ANGL)=47.053 | | E(DIHE)=70.437 E(IMPR)=17.227 E(VDW )=93.107 E(ELEC)=283.028 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=7.204 | | 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 579917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1942.439 E(kin)=7476.142 temperature=503.940 | | Etotal =-9418.581 grad(E)=34.778 E(BOND)=2298.217 E(ANGL)=2009.998 | | E(DIHE)=1521.905 E(IMPR)=238.389 E(VDW )=411.651 E(ELEC)=-15941.824 | | E(HARM)=0.000 E(CDIH)=17.682 E(NCS )=0.000 E(NOE )=25.401 | | 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)=-1968.093 E(kin)=7416.106 temperature=499.893 | | Etotal =-9384.199 grad(E)=35.054 E(BOND)=2308.496 E(ANGL)=2038.604 | | E(DIHE)=1500.050 E(IMPR)=242.979 E(VDW )=428.744 E(ELEC)=-15948.581 | | E(HARM)=0.000 E(CDIH)=19.633 E(NCS )=0.000 E(NOE )=25.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.919 E(kin)=29.569 temperature=1.993 | | Etotal =32.593 grad(E)=0.220 E(BOND)=27.853 E(ANGL)=23.417 | | E(DIHE)=14.936 E(IMPR)=5.366 E(VDW )=23.314 E(ELEC)=27.738 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=3.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1452.337 E(kin)=7427.009 temperature=500.628 | | Etotal =-8879.346 grad(E)=35.553 E(BOND)=2365.710 E(ANGL)=2058.394 | | E(DIHE)=1533.987 E(IMPR)=241.801 E(VDW )=502.827 E(ELEC)=-15628.312 | | E(HARM)=0.000 E(CDIH)=17.246 E(NCS )=0.000 E(NOE )=29.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=439.124 E(kin)=51.788 temperature=3.491 | | Etotal =435.635 grad(E)=0.569 E(BOND)=74.505 E(ANGL)=46.414 | | E(DIHE)=69.233 E(IMPR)=16.855 E(VDW )=92.500 E(ELEC)=285.404 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=7.108 | | 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 581575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2035.038 E(kin)=7416.348 temperature=499.910 | | Etotal =-9451.386 grad(E)=34.984 E(BOND)=2292.735 E(ANGL)=1989.379 | | E(DIHE)=1515.802 E(IMPR)=242.653 E(VDW )=369.135 E(ELEC)=-15897.262 | | E(HARM)=0.000 E(CDIH)=11.259 E(NCS )=0.000 E(NOE )=24.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2042.717 E(kin)=7428.868 temperature=500.754 | | Etotal =-9471.585 grad(E)=35.018 E(BOND)=2298.471 E(ANGL)=2027.279 | | E(DIHE)=1513.319 E(IMPR)=235.186 E(VDW )=369.543 E(ELEC)=-15959.545 | | E(HARM)=0.000 E(CDIH)=17.356 E(NCS )=0.000 E(NOE )=26.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.574 E(kin)=44.031 temperature=2.968 | | Etotal =53.947 grad(E)=0.239 E(BOND)=31.698 E(ANGL)=34.942 | | E(DIHE)=7.817 E(IMPR)=4.116 E(VDW )=22.348 E(ELEC)=28.813 | | E(HARM)=0.000 E(CDIH)=3.836 E(NCS )=0.000 E(NOE )=3.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1479.172 E(kin)=7427.094 temperature=500.634 | | Etotal =-8906.266 grad(E)=35.529 E(BOND)=2362.654 E(ANGL)=2056.979 | | E(DIHE)=1533.048 E(IMPR)=241.500 E(VDW )=496.768 E(ELEC)=-15643.368 | | E(HARM)=0.000 E(CDIH)=17.251 E(NCS )=0.000 E(NOE )=28.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=446.435 E(kin)=51.463 temperature=3.469 | | Etotal =443.286 grad(E)=0.569 E(BOND)=74.435 E(ANGL)=46.410 | | E(DIHE)=67.799 E(IMPR)=16.548 E(VDW )=94.662 E(ELEC)=287.317 | | E(HARM)=0.000 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=7.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1919.856 E(kin)=7403.040 temperature=499.013 | | Etotal =-9322.896 grad(E)=35.166 E(BOND)=2308.495 E(ANGL)=2009.552 | | E(DIHE)=1505.108 E(IMPR)=245.341 E(VDW )=239.147 E(ELEC)=-15665.237 | | E(HARM)=0.000 E(CDIH)=12.645 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1962.609 E(kin)=7403.467 temperature=499.041 | | Etotal =-9366.076 grad(E)=35.086 E(BOND)=2305.076 E(ANGL)=2029.687 | | E(DIHE)=1501.832 E(IMPR)=256.485 E(VDW )=336.949 E(ELEC)=-15836.178 | | E(HARM)=0.000 E(CDIH)=15.300 E(NCS )=0.000 E(NOE )=24.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.511 E(kin)=31.128 temperature=2.098 | | Etotal =48.624 grad(E)=0.132 E(BOND)=25.385 E(ANGL)=33.654 | | E(DIHE)=4.007 E(IMPR)=6.570 E(VDW )=53.057 E(ELEC)=82.769 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=7.659 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1500.191 E(kin)=7426.066 temperature=500.565 | | Etotal =-8926.257 grad(E)=35.509 E(BOND)=2360.151 E(ANGL)=2055.793 | | E(DIHE)=1531.690 E(IMPR)=242.152 E(VDW )=489.820 E(ELEC)=-15651.752 | | E(HARM)=0.000 E(CDIH)=17.167 E(NCS )=0.000 E(NOE )=28.723 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=447.715 E(kin)=50.976 temperature=3.436 | | Etotal =443.683 grad(E)=0.565 E(BOND)=73.929 E(ANGL)=46.265 | | E(DIHE)=66.619 E(IMPR)=16.527 E(VDW )=98.772 E(ELEC)=284.264 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=7.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1919.447 E(kin)=7443.633 temperature=501.749 | | Etotal =-9363.080 grad(E)=35.207 E(BOND)=2327.924 E(ANGL)=2101.304 | | E(DIHE)=1482.839 E(IMPR)=239.659 E(VDW )=402.223 E(ELEC)=-15957.147 | | E(HARM)=0.000 E(CDIH)=12.728 E(NCS )=0.000 E(NOE )=27.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1915.014 E(kin)=7418.549 temperature=500.058 | | Etotal =-9333.563 grad(E)=35.218 E(BOND)=2319.055 E(ANGL)=2038.582 | | E(DIHE)=1495.767 E(IMPR)=242.299 E(VDW )=341.066 E(ELEC)=-15811.254 | | E(HARM)=0.000 E(CDIH)=14.849 E(NCS )=0.000 E(NOE )=26.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.161 E(kin)=31.630 temperature=2.132 | | Etotal =33.205 grad(E)=0.159 E(BOND)=38.884 E(ANGL)=26.599 | | E(DIHE)=9.733 E(IMPR)=4.598 E(VDW )=74.910 E(ELEC)=92.933 | | E(HARM)=0.000 E(CDIH)=3.698 E(NCS )=0.000 E(NOE )=4.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1517.475 E(kin)=7425.753 temperature=500.544 | | Etotal =-8943.229 grad(E)=35.497 E(BOND)=2358.438 E(ANGL)=2055.076 | | E(DIHE)=1530.194 E(IMPR)=242.158 E(VDW )=483.622 E(ELEC)=-15658.397 | | E(HARM)=0.000 E(CDIH)=17.070 E(NCS )=0.000 E(NOE )=28.612 | | 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 1200 steps ----------------------- | E(kin)+E(total)=446.069 E(kin)=50.341 temperature=3.393 | | Etotal =441.953 grad(E)=0.557 E(BOND)=73.268 E(ANGL)=45.745 | | E(DIHE)=65.640 E(IMPR)=16.206 E(VDW )=102.307 E(ELEC)=280.739 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=7.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2028.538 E(kin)=7466.400 temperature=503.284 | | Etotal =-9494.937 grad(E)=34.963 E(BOND)=2245.436 E(ANGL)=2045.592 | | E(DIHE)=1485.093 E(IMPR)=254.652 E(VDW )=403.447 E(ELEC)=-15966.487 | | E(HARM)=0.000 E(CDIH)=14.791 E(NCS )=0.000 E(NOE )=22.539 | | 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)=-1976.026 E(kin)=7431.968 temperature=500.963 | | Etotal =-9407.993 grad(E)=35.171 E(BOND)=2311.947 E(ANGL)=2034.613 | | E(DIHE)=1492.348 E(IMPR)=240.551 E(VDW )=425.979 E(ELEC)=-15955.421 | | E(HARM)=0.000 E(CDIH)=16.074 E(NCS )=0.000 E(NOE )=25.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.735 E(kin)=43.995 temperature=2.966 | | Etotal =49.535 grad(E)=0.234 E(BOND)=40.405 E(ANGL)=32.945 | | E(DIHE)=6.904 E(IMPR)=9.324 E(VDW )=17.026 E(ELEC)=26.304 | | E(HARM)=0.000 E(CDIH)=3.342 E(NCS )=0.000 E(NOE )=2.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1535.817 E(kin)=7426.002 temperature=500.560 | | Etotal =-8961.819 grad(E)=35.484 E(BOND)=2356.579 E(ANGL)=2054.257 | | E(DIHE)=1528.680 E(IMPR)=242.093 E(VDW )=481.316 E(ELEC)=-15670.278 | | E(HARM)=0.000 E(CDIH)=17.030 E(NCS )=0.000 E(NOE )=28.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=446.225 E(kin)=50.118 temperature=3.378 | | Etotal =442.608 grad(E)=0.551 E(BOND)=72.813 E(ANGL)=45.479 | | E(DIHE)=64.755 E(IMPR)=15.991 E(VDW )=100.932 E(ELEC)=281.207 | | E(HARM)=0.000 E(CDIH)=5.046 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 586417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2031.455 E(kin)=7377.413 temperature=497.285 | | Etotal =-9408.869 grad(E)=34.980 E(BOND)=2276.890 E(ANGL)=2106.633 | | E(DIHE)=1488.954 E(IMPR)=235.473 E(VDW )=302.089 E(ELEC)=-15858.984 | | E(HARM)=0.000 E(CDIH)=16.522 E(NCS )=0.000 E(NOE )=23.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2030.414 E(kin)=7415.258 temperature=499.836 | | Etotal =-9445.672 grad(E)=35.112 E(BOND)=2301.482 E(ANGL)=2017.591 | | E(DIHE)=1479.674 E(IMPR)=241.961 E(VDW )=371.585 E(ELEC)=-15895.849 | | E(HARM)=0.000 E(CDIH)=14.148 E(NCS )=0.000 E(NOE )=23.736 | | 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)=17.458 E(kin)=42.795 temperature=2.885 | | Etotal =43.155 grad(E)=0.221 E(BOND)=34.402 E(ANGL)=36.004 | | E(DIHE)=6.919 E(IMPR)=6.113 E(VDW )=63.403 E(ELEC)=61.345 | | E(HARM)=0.000 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=1.090 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-1554.840 E(kin)=7425.588 temperature=500.533 | | Etotal =-8980.429 grad(E)=35.470 E(BOND)=2354.459 E(ANGL)=2052.847 | | E(DIHE)=1526.795 E(IMPR)=242.088 E(VDW )=477.095 E(ELEC)=-15678.954 | | E(HARM)=0.000 E(CDIH)=16.919 E(NCS )=0.000 E(NOE )=28.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=447.791 E(kin)=49.899 temperature=3.364 | | Etotal =443.956 grad(E)=0.547 E(BOND)=72.496 E(ANGL)=45.699 | | E(DIHE)=64.207 E(IMPR)=15.726 E(VDW )=101.958 E(ELEC)=279.397 | | E(HARM)=0.000 E(CDIH)=5.015 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 | ------------------------------------------------------------------------------- NBONDS: found 586627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1955.939 E(kin)=7550.058 temperature=508.923 | | Etotal =-9505.997 grad(E)=34.561 E(BOND)=2214.178 E(ANGL)=2008.415 | | E(DIHE)=1458.728 E(IMPR)=227.304 E(VDW )=386.956 E(ELEC)=-15841.485 | | E(HARM)=0.000 E(CDIH)=15.044 E(NCS )=0.000 E(NOE )=24.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1980.293 E(kin)=7412.107 temperature=499.624 | | Etotal =-9392.400 grad(E)=35.114 E(BOND)=2294.811 E(ANGL)=2040.939 | | E(DIHE)=1471.341 E(IMPR)=238.779 E(VDW )=366.995 E(ELEC)=-15850.431 | | E(HARM)=0.000 E(CDIH)=16.634 E(NCS )=0.000 E(NOE )=28.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.297 E(kin)=46.782 temperature=3.153 | | Etotal =57.360 grad(E)=0.250 E(BOND)=31.737 E(ANGL)=38.158 | | E(DIHE)=14.226 E(IMPR)=6.267 E(VDW )=21.359 E(ELEC)=21.937 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=5.684 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1570.598 E(kin)=7425.089 temperature=500.499 | | Etotal =-8995.687 grad(E)=35.457 E(BOND)=2352.250 E(ANGL)=2052.406 | | E(DIHE)=1524.741 E(IMPR)=241.966 E(VDW )=473.018 E(ELEC)=-15685.305 | | E(HARM)=0.000 E(CDIH)=16.909 E(NCS )=0.000 E(NOE )=28.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=446.770 E(kin)=49.852 temperature=3.360 | | Etotal =442.688 grad(E)=0.543 E(BOND)=72.285 E(ANGL)=45.498 | | E(DIHE)=63.930 E(IMPR)=15.492 E(VDW )=102.272 E(ELEC)=276.112 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=6.817 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1820.796 E(kin)=7474.711 temperature=503.844 | | Etotal =-9295.506 grad(E)=35.121 E(BOND)=2292.474 E(ANGL)=1974.406 | | E(DIHE)=1481.348 E(IMPR)=230.040 E(VDW )=296.885 E(ELEC)=-15609.188 | | E(HARM)=0.000 E(CDIH)=16.686 E(NCS )=0.000 E(NOE )=21.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1945.694 E(kin)=7399.934 temperature=498.803 | | Etotal =-9345.628 grad(E)=35.091 E(BOND)=2299.312 E(ANGL)=2032.300 | | E(DIHE)=1478.173 E(IMPR)=238.002 E(VDW )=304.923 E(ELEC)=-15739.168 | | E(HARM)=0.000 E(CDIH)=17.763 E(NCS )=0.000 E(NOE )=23.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.248 E(kin)=49.340 temperature=3.326 | | Etotal =81.052 grad(E)=0.335 E(BOND)=30.692 E(ANGL)=30.213 | | E(DIHE)=7.231 E(IMPR)=10.811 E(VDW )=33.772 E(ELEC)=88.781 | | E(HARM)=0.000 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=2.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1583.994 E(kin)=7424.191 temperature=500.438 | | Etotal =-9008.185 grad(E)=35.444 E(BOND)=2350.360 E(ANGL)=2051.688 | | E(DIHE)=1523.078 E(IMPR)=241.824 E(VDW )=467.014 E(ELEC)=-15687.229 | | E(HARM)=0.000 E(CDIH)=16.939 E(NCS )=0.000 E(NOE )=28.141 | | 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 1400 steps ----------------------- | E(kin)+E(total)=444.326 E(kin)=50.052 temperature=3.374 | | Etotal =439.801 grad(E)=0.541 E(BOND)=71.894 E(ANGL)=45.195 | | E(DIHE)=63.385 E(IMPR)=15.367 E(VDW )=105.356 E(ELEC)=271.839 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=6.784 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1818.704 E(kin)=7364.786 temperature=496.434 | | Etotal =-9183.489 grad(E)=35.388 E(BOND)=2356.095 E(ANGL)=2029.861 | | E(DIHE)=1512.989 E(IMPR)=245.236 E(VDW )=246.703 E(ELEC)=-15618.903 | | E(HARM)=0.000 E(CDIH)=11.865 E(NCS )=0.000 E(NOE )=32.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1840.068 E(kin)=7415.882 temperature=499.878 | | Etotal =-9255.950 grad(E)=35.204 E(BOND)=2300.377 E(ANGL)=2022.823 | | E(DIHE)=1497.653 E(IMPR)=234.911 E(VDW )=185.779 E(ELEC)=-15541.247 | | E(HARM)=0.000 E(CDIH)=17.123 E(NCS )=0.000 E(NOE )=26.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.631 E(kin)=51.366 temperature=3.462 | | Etotal =58.100 grad(E)=0.303 E(BOND)=33.557 E(ANGL)=47.826 | | E(DIHE)=18.807 E(IMPR)=10.246 E(VDW )=45.979 E(ELEC)=48.484 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=4.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1592.824 E(kin)=7423.904 temperature=500.419 | | Etotal =-9016.729 grad(E)=35.435 E(BOND)=2348.636 E(ANGL)=2050.692 | | E(DIHE)=1522.201 E(IMPR)=241.586 E(VDW )=457.317 E(ELEC)=-15682.195 | | E(HARM)=0.000 E(CDIH)=16.946 E(NCS )=0.000 E(NOE )=28.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=439.133 E(kin)=50.121 temperature=3.378 | | Etotal =434.644 grad(E)=0.537 E(BOND)=71.502 E(ANGL)=45.594 | | E(DIHE)=62.552 E(IMPR)=15.271 E(VDW )=115.859 E(ELEC)=268.587 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=6.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1979.810 E(kin)=7358.033 temperature=495.979 | | Etotal =-9337.843 grad(E)=35.172 E(BOND)=2338.808 E(ANGL)=2057.432 | | E(DIHE)=1501.559 E(IMPR)=249.439 E(VDW )=317.755 E(ELEC)=-15854.285 | | E(HARM)=0.000 E(CDIH)=25.157 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1873.206 E(kin)=7437.338 temperature=501.325 | | Etotal =-9310.545 grad(E)=35.201 E(BOND)=2307.364 E(ANGL)=2038.134 | | E(DIHE)=1501.379 E(IMPR)=245.299 E(VDW )=269.676 E(ELEC)=-15716.451 | | E(HARM)=0.000 E(CDIH)=17.519 E(NCS )=0.000 E(NOE )=26.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.092 E(kin)=36.051 temperature=2.430 | | Etotal =66.966 grad(E)=0.202 E(BOND)=40.978 E(ANGL)=30.973 | | E(DIHE)=12.405 E(IMPR)=8.564 E(VDW )=25.752 E(ELEC)=59.403 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=4.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1602.170 E(kin)=7424.352 temperature=500.449 | | Etotal =-9026.522 grad(E)=35.428 E(BOND)=2347.260 E(ANGL)=2050.274 | | E(DIHE)=1521.507 E(IMPR)=241.710 E(VDW )=451.062 E(ELEC)=-15683.337 | | E(HARM)=0.000 E(CDIH)=16.965 E(NCS )=0.000 E(NOE )=28.037 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=434.783 E(kin)=49.774 temperature=3.355 | | Etotal =430.755 grad(E)=0.531 E(BOND)=71.084 E(ANGL)=45.239 | | E(DIHE)=61.656 E(IMPR)=15.111 E(VDW )=118.880 E(ELEC)=264.367 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=6.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1931.482 E(kin)=7381.467 temperature=497.559 | | Etotal =-9312.950 grad(E)=34.983 E(BOND)=2337.764 E(ANGL)=2045.597 | | E(DIHE)=1503.877 E(IMPR)=245.249 E(VDW )=343.028 E(ELEC)=-15830.929 | | E(HARM)=0.000 E(CDIH)=15.302 E(NCS )=0.000 E(NOE )=27.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1972.697 E(kin)=7410.989 temperature=499.549 | | Etotal =-9383.687 grad(E)=35.121 E(BOND)=2308.482 E(ANGL)=2007.930 | | E(DIHE)=1510.785 E(IMPR)=256.187 E(VDW )=343.261 E(ELEC)=-15853.377 | | E(HARM)=0.000 E(CDIH)=18.385 E(NCS )=0.000 E(NOE )=24.661 | | 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)=25.207 E(kin)=34.561 temperature=2.330 | | Etotal =44.098 grad(E)=0.177 E(BOND)=32.163 E(ANGL)=20.888 | | E(DIHE)=7.714 E(IMPR)=6.788 E(VDW )=31.945 E(ELEC)=53.502 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=5.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1614.123 E(kin)=7423.921 temperature=500.420 | | Etotal =-9038.044 grad(E)=35.418 E(BOND)=2346.009 E(ANGL)=2048.908 | | E(DIHE)=1521.161 E(IMPR)=242.177 E(VDW )=447.584 E(ELEC)=-15688.822 | | E(HARM)=0.000 E(CDIH)=17.011 E(NCS )=0.000 E(NOE )=27.928 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=432.718 E(kin)=49.413 temperature=3.331 | | Etotal =428.496 grad(E)=0.526 E(BOND)=70.500 E(ANGL)=45.283 | | E(DIHE)=60.699 E(IMPR)=15.133 E(VDW )=118.627 E(ELEC)=261.974 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=6.676 | | 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 588365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1844.362 E(kin)=7342.275 temperature=494.917 | | Etotal =-9186.637 grad(E)=35.700 E(BOND)=2359.229 E(ANGL)=2095.151 | | E(DIHE)=1491.207 E(IMPR)=254.927 E(VDW )=223.544 E(ELEC)=-15643.361 | | E(HARM)=0.000 E(CDIH)=11.530 E(NCS )=0.000 E(NOE )=21.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1910.127 E(kin)=7407.656 temperature=499.324 | | Etotal =-9317.783 grad(E)=35.300 E(BOND)=2314.769 E(ANGL)=2033.884 | | E(DIHE)=1497.526 E(IMPR)=245.022 E(VDW )=277.718 E(ELEC)=-15726.888 | | E(HARM)=0.000 E(CDIH)=14.250 E(NCS )=0.000 E(NOE )=25.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.866 E(kin)=42.094 temperature=2.837 | | Etotal =60.419 grad(E)=0.299 E(BOND)=35.544 E(ANGL)=29.573 | | E(DIHE)=11.045 E(IMPR)=7.222 E(VDW )=32.927 E(ELEC)=51.336 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=3.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1623.373 E(kin)=7423.413 temperature=500.386 | | Etotal =-9046.786 grad(E)=35.414 E(BOND)=2345.033 E(ANGL)=2048.438 | | E(DIHE)=1520.423 E(IMPR)=242.266 E(VDW )=442.276 E(ELEC)=-15690.012 | | E(HARM)=0.000 E(CDIH)=16.924 E(NCS )=0.000 E(NOE )=27.866 | | 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 1600 steps ----------------------- | E(kin)+E(total)=429.053 E(kin)=49.282 temperature=3.322 | | Etotal =424.682 grad(E)=0.521 E(BOND)=69.885 E(ANGL)=44.952 | | E(DIHE)=59.916 E(IMPR)=14.957 E(VDW )=120.582 E(ELEC)=258.092 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=6.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1906.239 E(kin)=7367.957 temperature=496.648 | | Etotal =-9274.195 grad(E)=35.441 E(BOND)=2343.885 E(ANGL)=2071.450 | | E(DIHE)=1503.802 E(IMPR)=237.376 E(VDW )=289.486 E(ELEC)=-15749.082 | | E(HARM)=0.000 E(CDIH)=15.227 E(NCS )=0.000 E(NOE )=13.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1913.389 E(kin)=7426.074 temperature=500.565 | | Etotal =-9339.463 grad(E)=35.243 E(BOND)=2313.216 E(ANGL)=2021.004 | | E(DIHE)=1500.496 E(IMPR)=234.048 E(VDW )=263.817 E(ELEC)=-15713.164 | | E(HARM)=0.000 E(CDIH)=16.589 E(NCS )=0.000 E(NOE )=24.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.119 E(kin)=51.783 temperature=3.491 | | Etotal =64.499 grad(E)=0.295 E(BOND)=37.403 E(ANGL)=39.056 | | E(DIHE)=7.175 E(IMPR)=7.024 E(VDW )=43.096 E(ELEC)=54.466 | | E(HARM)=0.000 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=7.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1632.161 E(kin)=7423.493 temperature=500.391 | | Etotal =-9055.655 grad(E)=35.409 E(BOND)=2344.069 E(ANGL)=2047.607 | | E(DIHE)=1519.819 E(IMPR)=242.017 E(VDW )=436.868 E(ELEC)=-15690.713 | | E(HARM)=0.000 E(CDIH)=16.914 E(NCS )=0.000 E(NOE )=27.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=425.513 E(kin)=49.362 temperature=3.327 | | Etotal =421.346 grad(E)=0.516 E(BOND)=69.341 E(ANGL)=45.031 | | E(DIHE)=59.113 E(IMPR)=14.846 E(VDW )=122.847 E(ELEC)=254.360 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=6.670 | | 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 589949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2013.532 E(kin)=7377.290 temperature=497.277 | | Etotal =-9390.821 grad(E)=35.331 E(BOND)=2238.017 E(ANGL)=2011.808 | | E(DIHE)=1488.635 E(IMPR)=223.243 E(VDW )=213.836 E(ELEC)=-15597.293 | | E(HARM)=0.000 E(CDIH)=11.602 E(NCS )=0.000 E(NOE )=19.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1956.596 E(kin)=7431.461 temperature=500.928 | | Etotal =-9388.057 grad(E)=35.128 E(BOND)=2307.890 E(ANGL)=1993.531 | | E(DIHE)=1485.411 E(IMPR)=222.230 E(VDW )=282.323 E(ELEC)=-15721.022 | | E(HARM)=0.000 E(CDIH)=16.197 E(NCS )=0.000 E(NOE )=25.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.249 E(kin)=57.031 temperature=3.844 | | Etotal =85.499 grad(E)=0.372 E(BOND)=37.122 E(ANGL)=48.550 | | E(DIHE)=7.493 E(IMPR)=8.942 E(VDW )=57.638 E(ELEC)=67.290 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=6.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1641.704 E(kin)=7423.728 temperature=500.407 | | Etotal =-9065.431 grad(E)=35.401 E(BOND)=2343.005 E(ANGL)=2046.017 | | E(DIHE)=1518.807 E(IMPR)=241.435 E(VDW )=432.323 E(ELEC)=-15691.605 | | E(HARM)=0.000 E(CDIH)=16.893 E(NCS )=0.000 E(NOE )=27.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=422.935 E(kin)=49.623 temperature=3.345 | | Etotal =419.142 grad(E)=0.515 E(BOND)=68.881 E(ANGL)=46.054 | | E(DIHE)=58.541 E(IMPR)=15.082 E(VDW )=124.206 E(ELEC)=250.909 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=6.676 | | 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 591059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2063.595 E(kin)=7379.559 temperature=497.430 | | Etotal =-9443.154 grad(E)=35.398 E(BOND)=2299.613 E(ANGL)=2009.766 | | E(DIHE)=1508.507 E(IMPR)=233.552 E(VDW )=314.538 E(ELEC)=-15844.277 | | E(HARM)=0.000 E(CDIH)=14.349 E(NCS )=0.000 E(NOE )=20.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1988.167 E(kin)=7425.445 temperature=500.523 | | Etotal =-9413.612 grad(E)=35.086 E(BOND)=2303.351 E(ANGL)=2004.913 | | E(DIHE)=1492.443 E(IMPR)=228.214 E(VDW )=263.065 E(ELEC)=-15740.670 | | E(HARM)=0.000 E(CDIH)=13.040 E(NCS )=0.000 E(NOE )=22.032 | | 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)=34.637 E(kin)=50.294 temperature=3.390 | | Etotal =66.359 grad(E)=0.360 E(BOND)=36.854 E(ANGL)=40.577 | | E(DIHE)=6.303 E(IMPR)=4.013 E(VDW )=26.218 E(ELEC)=59.225 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=3.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1651.602 E(kin)=7423.777 temperature=500.410 | | Etotal =-9075.379 grad(E)=35.392 E(BOND)=2341.872 E(ANGL)=2044.842 | | E(DIHE)=1518.054 E(IMPR)=241.057 E(VDW )=427.487 E(ELEC)=-15693.006 | | E(HARM)=0.000 E(CDIH)=16.783 E(NCS )=0.000 E(NOE )=27.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=420.867 E(kin)=49.643 temperature=3.346 | | Etotal =417.314 grad(E)=0.513 E(BOND)=68.494 E(ANGL)=46.414 | | E(DIHE)=57.876 E(IMPR)=15.042 E(VDW )=125.703 E(ELEC)=247.636 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=6.670 | | 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 591367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1977.625 E(kin)=7451.927 temperature=502.308 | | Etotal =-9429.552 grad(E)=34.820 E(BOND)=2329.303 E(ANGL)=1937.074 | | E(DIHE)=1478.324 E(IMPR)=210.288 E(VDW )=276.219 E(ELEC)=-15700.541 | | E(HARM)=0.000 E(CDIH)=15.934 E(NCS )=0.000 E(NOE )=23.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2018.783 E(kin)=7405.923 temperature=499.207 | | Etotal =-9424.706 grad(E)=35.054 E(BOND)=2298.394 E(ANGL)=1997.320 | | E(DIHE)=1510.223 E(IMPR)=236.963 E(VDW )=268.740 E(ELEC)=-15771.460 | | E(HARM)=0.000 E(CDIH)=14.884 E(NCS )=0.000 E(NOE )=20.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.592 E(kin)=61.228 temperature=4.127 | | Etotal =72.042 grad(E)=0.475 E(BOND)=49.527 E(ANGL)=42.094 | | E(DIHE)=13.027 E(IMPR)=8.843 E(VDW )=22.896 E(ELEC)=59.230 | | E(HARM)=0.000 E(CDIH)=3.968 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 1800 steps ----------------------------- | E(kin)+E(total)=-1661.802 E(kin)=7423.281 temperature=500.377 | | Etotal =-9085.083 grad(E)=35.382 E(BOND)=2340.664 E(ANGL)=2043.522 | | E(DIHE)=1517.836 E(IMPR)=240.943 E(VDW )=423.077 E(ELEC)=-15695.186 | | E(HARM)=0.000 E(CDIH)=16.730 E(NCS )=0.000 E(NOE )=27.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=419.397 E(kin)=50.087 temperature=3.376 | | Etotal =415.636 grad(E)=0.515 E(BOND)=68.413 E(ANGL)=46.954 | | E(DIHE)=57.122 E(IMPR)=14.920 E(VDW )=126.718 E(ELEC)=244.712 | | E(HARM)=0.000 E(CDIH)=4.978 E(NCS )=0.000 E(NOE )=6.719 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1896.933 E(kin)=7433.131 temperature=501.041 | | Etotal =-9330.063 grad(E)=35.021 E(BOND)=2310.285 E(ANGL)=1976.948 | | E(DIHE)=1500.106 E(IMPR)=245.820 E(VDW )=380.037 E(ELEC)=-15800.054 | | E(HARM)=0.000 E(CDIH)=18.652 E(NCS )=0.000 E(NOE )=38.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1976.087 E(kin)=7408.383 temperature=499.373 | | Etotal =-9384.470 grad(E)=35.092 E(BOND)=2301.730 E(ANGL)=1974.642 | | E(DIHE)=1497.833 E(IMPR)=220.720 E(VDW )=321.354 E(ELEC)=-15744.810 | | E(HARM)=0.000 E(CDIH)=15.372 E(NCS )=0.000 E(NOE )=28.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.911 E(kin)=45.763 temperature=3.085 | | Etotal =63.291 grad(E)=0.211 E(BOND)=45.928 E(ANGL)=36.578 | | E(DIHE)=10.629 E(IMPR)=9.456 E(VDW )=57.894 E(ELEC)=49.847 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=4.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1670.296 E(kin)=7422.878 temperature=500.350 | | Etotal =-9093.174 grad(E)=35.374 E(BOND)=2339.612 E(ANGL)=2041.661 | | E(DIHE)=1517.295 E(IMPR)=240.397 E(VDW )=420.328 E(ELEC)=-15696.527 | | E(HARM)=0.000 E(CDIH)=16.693 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 1850 steps ----------------------- | E(kin)+E(total)=416.867 E(kin)=50.034 temperature=3.373 | | Etotal =412.976 grad(E)=0.512 E(BOND)=68.196 E(ANGL)=48.021 | | E(DIHE)=56.465 E(IMPR)=15.158 E(VDW )=126.436 E(ELEC)=241.655 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=6.672 | | 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 593285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2024.299 E(kin)=7455.280 temperature=502.534 | | Etotal =-9479.579 grad(E)=34.784 E(BOND)=2252.490 E(ANGL)=1966.606 | | E(DIHE)=1459.532 E(IMPR)=222.786 E(VDW )=284.599 E(ELEC)=-15705.419 | | E(HARM)=0.000 E(CDIH)=18.988 E(NCS )=0.000 E(NOE )=20.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1950.853 E(kin)=7433.311 temperature=501.053 | | Etotal =-9384.164 grad(E)=35.169 E(BOND)=2306.226 E(ANGL)=2020.853 | | E(DIHE)=1481.181 E(IMPR)=235.322 E(VDW )=302.965 E(ELEC)=-15773.851 | | E(HARM)=0.000 E(CDIH)=18.012 E(NCS )=0.000 E(NOE )=25.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.231 E(kin)=52.774 temperature=3.557 | | Etotal =64.537 grad(E)=0.352 E(BOND)=34.193 E(ANGL)=34.519 | | E(DIHE)=8.798 E(IMPR)=7.587 E(VDW )=24.571 E(ELEC)=25.265 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=4.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1677.679 E(kin)=7423.153 temperature=500.368 | | Etotal =-9100.832 grad(E)=35.369 E(BOND)=2338.733 E(ANGL)=2041.113 | | E(DIHE)=1516.345 E(IMPR)=240.263 E(VDW )=417.239 E(ELEC)=-15698.562 | | E(HARM)=0.000 E(CDIH)=16.728 E(NCS )=0.000 E(NOE )=27.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=413.831 E(kin)=50.135 temperature=3.379 | | Etotal =410.293 grad(E)=0.509 E(BOND)=67.732 E(ANGL)=47.830 | | E(DIHE)=56.034 E(IMPR)=15.030 E(VDW )=126.231 E(ELEC)=238.811 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=6.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1997.933 E(kin)=7412.715 temperature=499.665 | | Etotal =-9410.648 grad(E)=35.453 E(BOND)=2312.971 E(ANGL)=2020.265 | | E(DIHE)=1468.970 E(IMPR)=226.124 E(VDW )=313.546 E(ELEC)=-15782.133 | | E(HARM)=0.000 E(CDIH)=9.988 E(NCS )=0.000 E(NOE )=19.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1973.796 E(kin)=7416.313 temperature=499.907 | | Etotal =-9390.109 grad(E)=35.102 E(BOND)=2299.410 E(ANGL)=2002.904 | | E(DIHE)=1461.995 E(IMPR)=238.794 E(VDW )=304.650 E(ELEC)=-15741.675 | | E(HARM)=0.000 E(CDIH)=19.367 E(NCS )=0.000 E(NOE )=24.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.734 E(kin)=59.271 temperature=3.995 | | Etotal =66.034 grad(E)=0.294 E(BOND)=34.630 E(ANGL)=33.943 | | E(DIHE)=11.586 E(IMPR)=6.059 E(VDW )=24.255 E(ELEC)=55.463 | | E(HARM)=0.000 E(CDIH)=3.879 E(NCS )=0.000 E(NOE )=2.383 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-1685.272 E(kin)=7422.977 temperature=500.357 | | Etotal =-9108.249 grad(E)=35.362 E(BOND)=2337.725 E(ANGL)=2040.133 | | E(DIHE)=1514.951 E(IMPR)=240.225 E(VDW )=414.353 E(ELEC)=-15699.667 | | E(HARM)=0.000 E(CDIH)=16.796 E(NCS )=0.000 E(NOE )=27.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=411.213 E(kin)=50.402 temperature=3.397 | | Etotal =407.709 grad(E)=0.507 E(BOND)=67.375 E(ANGL)=47.907 | | E(DIHE)=56.005 E(IMPR)=14.869 E(VDW )=125.926 E(ELEC)=235.995 | | E(HARM)=0.000 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=6.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2018.445 E(kin)=7399.085 temperature=498.746 | | Etotal =-9417.530 grad(E)=35.395 E(BOND)=2312.067 E(ANGL)=2034.616 | | E(DIHE)=1464.385 E(IMPR)=244.908 E(VDW )=279.263 E(ELEC)=-15790.545 | | E(HARM)=0.000 E(CDIH)=16.679 E(NCS )=0.000 E(NOE )=21.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2002.857 E(kin)=7419.724 temperature=500.137 | | Etotal =-9422.582 grad(E)=35.057 E(BOND)=2294.917 E(ANGL)=2021.685 | | E(DIHE)=1467.663 E(IMPR)=233.553 E(VDW )=270.139 E(ELEC)=-15750.189 | | E(HARM)=0.000 E(CDIH)=15.957 E(NCS )=0.000 E(NOE )=23.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.756 E(kin)=45.944 temperature=3.097 | | Etotal =46.573 grad(E)=0.278 E(BOND)=35.885 E(ANGL)=43.268 | | E(DIHE)=9.719 E(IMPR)=8.135 E(VDW )=32.288 E(ELEC)=25.732 | | E(HARM)=0.000 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=4.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1693.212 E(kin)=7422.896 temperature=500.351 | | Etotal =-9116.108 grad(E)=35.354 E(BOND)=2336.655 E(ANGL)=2039.672 | | E(DIHE)=1513.769 E(IMPR)=240.059 E(VDW )=410.747 E(ELEC)=-15700.930 | | E(HARM)=0.000 E(CDIH)=16.775 E(NCS )=0.000 E(NOE )=27.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=409.064 E(kin)=50.298 temperature=3.390 | | Etotal =405.627 grad(E)=0.504 E(BOND)=67.103 E(ANGL)=47.884 | | E(DIHE)=55.812 E(IMPR)=14.775 E(VDW )=126.467 E(ELEC)=233.195 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=6.548 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4977 SELRPN: 0 atoms have been selected out of 4977 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 4977 SELRPN: 849 atoms have been selected out of 4977 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 4977 SELRPN: 849 atoms have been selected out of 4977 SELRPN: 849 atoms have been selected out of 4977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 95 atoms have been selected out of 4977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 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= 14931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/ps] : -0.02968 0.02808 -0.03287 ang. mom. [amu A/ps] : 16178.96944 -86023.35022 -17859.55859 kin. ener. [Kcal/mol] : 0.81762 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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 12697 exclusions, 4287 interactions(1-4) and 8410 GB exclusions NBONDS: found 594481 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)=-825.639 E(kin)=7503.575 temperature=505.789 | | Etotal =-8329.214 grad(E)=34.906 E(BOND)=2269.172 E(ANGL)=2091.608 | | E(DIHE)=2440.642 E(IMPR)=342.871 E(VDW )=279.263 E(ELEC)=-15790.545 | | E(HARM)=0.000 E(CDIH)=16.679 E(NCS )=0.000 E(NOE )=21.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-830.022 E(kin)=7352.857 temperature=495.630 | | Etotal =-8182.879 grad(E)=35.866 E(BOND)=2410.603 E(ANGL)=2067.882 | | E(DIHE)=2336.782 E(IMPR)=282.071 E(VDW )=283.895 E(ELEC)=-15604.736 | | E(HARM)=0.000 E(CDIH)=19.017 E(NCS )=0.000 E(NOE )=21.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-845.699 E(kin)=7416.891 temperature=499.946 | | Etotal =-8262.590 grad(E)=35.920 E(BOND)=2347.229 E(ANGL)=2135.484 | | E(DIHE)=2357.151 E(IMPR)=298.708 E(VDW )=254.049 E(ELEC)=-15700.725 | | E(HARM)=0.000 E(CDIH)=21.326 E(NCS )=0.000 E(NOE )=24.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.937 E(kin)=65.619 temperature=4.423 | | Etotal =74.538 grad(E)=0.555 E(BOND)=39.462 E(ANGL)=57.490 | | E(DIHE)=30.347 E(IMPR)=20.309 E(VDW )=15.104 E(ELEC)=79.266 | | E(HARM)=0.000 E(CDIH)=4.622 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 | ------------------------------------------------------------------------------- NBONDS: found 592842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-862.550 E(kin)=7514.879 temperature=506.551 | | Etotal =-8377.429 grad(E)=35.677 E(BOND)=2357.839 E(ANGL)=2046.485 | | E(DIHE)=2331.769 E(IMPR)=256.627 E(VDW )=328.010 E(ELEC)=-15737.501 | | E(HARM)=0.000 E(CDIH)=17.219 E(NCS )=0.000 E(NOE )=22.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-831.025 E(kin)=7425.968 temperature=500.558 | | Etotal =-8256.993 grad(E)=35.942 E(BOND)=2352.916 E(ANGL)=2103.041 | | E(DIHE)=2329.467 E(IMPR)=283.486 E(VDW )=265.238 E(ELEC)=-15635.571 | | E(HARM)=0.000 E(CDIH)=15.254 E(NCS )=0.000 E(NOE )=29.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.775 E(kin)=59.006 temperature=3.977 | | Etotal =67.285 grad(E)=0.436 E(BOND)=38.224 E(ANGL)=45.012 | | E(DIHE)=10.265 E(IMPR)=11.991 E(VDW )=28.206 E(ELEC)=33.460 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=5.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-838.362 E(kin)=7421.429 temperature=500.252 | | Etotal =-8259.792 grad(E)=35.931 E(BOND)=2350.072 E(ANGL)=2119.263 | | E(DIHE)=2343.309 E(IMPR)=291.097 E(VDW )=259.643 E(ELEC)=-15668.148 | | E(HARM)=0.000 E(CDIH)=18.290 E(NCS )=0.000 E(NOE )=26.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=32.206 E(kin)=62.565 temperature=4.217 | | Etotal =71.059 grad(E)=0.499 E(BOND)=38.952 E(ANGL)=54.118 | | E(DIHE)=26.547 E(IMPR)=18.332 E(VDW )=23.306 E(ELEC)=69.011 | | E(HARM)=0.000 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=5.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-969.223 E(kin)=7321.538 temperature=493.519 | | Etotal =-8290.761 grad(E)=36.055 E(BOND)=2378.861 E(ANGL)=2159.026 | | E(DIHE)=2322.844 E(IMPR)=290.632 E(VDW )=277.464 E(ELEC)=-15770.776 | | E(HARM)=0.000 E(CDIH)=31.654 E(NCS )=0.000 E(NOE )=19.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-982.687 E(kin)=7427.716 temperature=500.676 | | Etotal =-8410.403 grad(E)=35.775 E(BOND)=2344.037 E(ANGL)=2083.271 | | E(DIHE)=2314.967 E(IMPR)=280.654 E(VDW )=275.038 E(ELEC)=-15751.842 | | E(HARM)=0.000 E(CDIH)=18.057 E(NCS )=0.000 E(NOE )=25.415 | | 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 50 steps ----------------------- | E(kin)+E(total)=51.126 E(kin)=62.098 temperature=4.186 | | Etotal =71.480 grad(E)=0.493 E(BOND)=44.056 E(ANGL)=46.983 | | E(DIHE)=8.418 E(IMPR)=11.933 E(VDW )=33.421 E(ELEC)=23.112 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=4.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-886.471 E(kin)=7423.525 temperature=500.393 | | Etotal =-8309.996 grad(E)=35.879 E(BOND)=2348.061 E(ANGL)=2107.265 | | E(DIHE)=2333.862 E(IMPR)=287.616 E(VDW )=264.775 E(ELEC)=-15696.046 | | E(HARM)=0.000 E(CDIH)=18.212 E(NCS )=0.000 E(NOE )=26.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=78.687 E(kin)=62.480 temperature=4.212 | | Etotal =100.550 grad(E)=0.502 E(BOND)=40.824 E(ANGL)=54.554 | | E(DIHE)=25.922 E(IMPR)=17.197 E(VDW )=28.055 E(ELEC)=70.069 | | E(HARM)=0.000 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=5.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-923.243 E(kin)=7309.672 temperature=492.719 | | Etotal =-8232.916 grad(E)=36.499 E(BOND)=2417.880 E(ANGL)=2115.146 | | E(DIHE)=2307.133 E(IMPR)=269.733 E(VDW )=240.396 E(ELEC)=-15611.913 | | E(HARM)=0.000 E(CDIH)=11.442 E(NCS )=0.000 E(NOE )=17.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-954.778 E(kin)=7413.168 temperature=499.695 | | Etotal =-8367.946 grad(E)=35.748 E(BOND)=2333.720 E(ANGL)=2096.064 | | E(DIHE)=2312.019 E(IMPR)=273.985 E(VDW )=293.991 E(ELEC)=-15716.337 | | E(HARM)=0.000 E(CDIH)=15.391 E(NCS )=0.000 E(NOE )=23.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.523 E(kin)=57.484 temperature=3.875 | | Etotal =64.276 grad(E)=0.481 E(BOND)=37.612 E(ANGL)=43.782 | | E(DIHE)=15.270 E(IMPR)=6.243 E(VDW )=26.860 E(ELEC)=48.739 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=4.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-903.547 E(kin)=7420.936 temperature=500.219 | | Etotal =-8324.483 grad(E)=35.846 E(BOND)=2344.476 E(ANGL)=2104.465 | | E(DIHE)=2328.401 E(IMPR)=284.208 E(VDW )=272.079 E(ELEC)=-15701.119 | | E(HARM)=0.000 E(CDIH)=17.507 E(NCS )=0.000 E(NOE )=25.500 | | 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 200 steps ----------------------- | E(kin)+E(total)=75.212 E(kin)=61.433 temperature=4.141 | | Etotal =96.152 grad(E)=0.500 E(BOND)=40.524 E(ANGL)=52.296 | | E(DIHE)=25.529 E(IMPR)=16.321 E(VDW )=30.508 E(ELEC)=65.980 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=5.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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 4977 SELRPN: 849 atoms have been selected out of 4977 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 4977 SELRPN: 849 atoms have been selected out of 4977 SELRPN: 849 atoms have been selected out of 4977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 95 atoms have been selected out of 4977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 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= 14931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/ps] : 0.08823 -0.06274 0.00848 ang. mom. [amu A/ps] : 41377.06494-244395.66219 -85583.65855 kin. ener. [Kcal/mol] : 3.50706 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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)=-1198.155 E(kin)=6917.637 temperature=466.293 | | Etotal =-8115.791 grad(E)=35.953 E(BOND)=2370.891 E(ANGL)=2171.367 | | E(DIHE)=2307.133 E(IMPR)=377.626 E(VDW )=240.396 E(ELEC)=-15611.913 | | E(HARM)=0.000 E(CDIH)=11.442 E(NCS )=0.000 E(NOE )=17.267 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1517.428 E(kin)=6991.970 temperature=471.304 | | Etotal =-8509.398 grad(E)=35.805 E(BOND)=2347.994 E(ANGL)=2096.935 | | E(DIHE)=2298.566 E(IMPR)=335.703 E(VDW )=264.812 E(ELEC)=-15893.642 | | E(HARM)=0.000 E(CDIH)=14.566 E(NCS )=0.000 E(NOE )=25.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1351.578 E(kin)=7088.759 temperature=477.828 | | Etotal =-8440.337 grad(E)=35.178 E(BOND)=2298.420 E(ANGL)=2044.604 | | E(DIHE)=2312.325 E(IMPR)=331.841 E(VDW )=257.997 E(ELEC)=-15725.986 | | E(HARM)=0.000 E(CDIH)=15.389 E(NCS )=0.000 E(NOE )=25.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.315 E(kin)=49.379 temperature=3.328 | | Etotal =127.973 grad(E)=0.469 E(BOND)=43.533 E(ANGL)=47.507 | | E(DIHE)=15.631 E(IMPR)=18.118 E(VDW )=9.960 E(ELEC)=74.420 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=4.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1703.971 E(kin)=7051.320 temperature=475.304 | | Etotal =-8755.291 grad(E)=34.857 E(BOND)=2314.192 E(ANGL)=1996.845 | | E(DIHE)=2327.077 E(IMPR)=307.652 E(VDW )=271.996 E(ELEC)=-16004.070 | | E(HARM)=0.000 E(CDIH)=10.539 E(NCS )=0.000 E(NOE )=20.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1629.839 E(kin)=7069.554 temperature=476.534 | | Etotal =-8699.393 grad(E)=34.819 E(BOND)=2272.519 E(ANGL)=2006.325 | | E(DIHE)=2307.745 E(IMPR)=328.817 E(VDW )=281.539 E(ELEC)=-15935.448 | | E(HARM)=0.000 E(CDIH)=15.563 E(NCS )=0.000 E(NOE )=23.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.017 E(kin)=59.346 temperature=4.000 | | Etotal =70.104 grad(E)=0.536 E(BOND)=42.728 E(ANGL)=48.857 | | E(DIHE)=10.350 E(IMPR)=12.072 E(VDW )=16.586 E(ELEC)=39.051 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=6.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1490.709 E(kin)=7079.156 temperature=477.181 | | Etotal =-8569.865 grad(E)=34.999 E(BOND)=2285.469 E(ANGL)=2025.465 | | E(DIHE)=2310.035 E(IMPR)=330.329 E(VDW )=269.768 E(ELEC)=-15830.717 | | E(HARM)=0.000 E(CDIH)=15.476 E(NCS )=0.000 E(NOE )=24.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.686 E(kin)=55.428 temperature=3.736 | | Etotal =165.600 grad(E)=0.535 E(BOND)=45.035 E(ANGL)=51.849 | | E(DIHE)=13.453 E(IMPR)=15.469 E(VDW )=18.047 E(ELEC)=120.417 | | E(HARM)=0.000 E(CDIH)=3.156 E(NCS )=0.000 E(NOE )=5.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1691.925 E(kin)=6962.952 temperature=469.348 | | Etotal =-8654.877 grad(E)=34.993 E(BOND)=2316.170 E(ANGL)=1990.909 | | E(DIHE)=2293.850 E(IMPR)=300.291 E(VDW )=392.848 E(ELEC)=-16000.395 | | E(HARM)=0.000 E(CDIH)=23.596 E(NCS )=0.000 E(NOE )=27.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1744.771 E(kin)=7043.451 temperature=474.774 | | Etotal =-8788.223 grad(E)=34.731 E(BOND)=2254.750 E(ANGL)=1973.001 | | E(DIHE)=2307.475 E(IMPR)=318.668 E(VDW )=291.558 E(ELEC)=-15977.256 | | E(HARM)=0.000 E(CDIH)=16.850 E(NCS )=0.000 E(NOE )=26.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.492 E(kin)=53.463 temperature=3.604 | | Etotal =59.476 grad(E)=0.382 E(BOND)=41.014 E(ANGL)=52.314 | | E(DIHE)=16.207 E(IMPR)=11.573 E(VDW )=44.065 E(ELEC)=45.193 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=6.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1575.396 E(kin)=7067.255 temperature=476.379 | | Etotal =-8642.651 grad(E)=34.909 E(BOND)=2275.230 E(ANGL)=2007.977 | | E(DIHE)=2309.182 E(IMPR)=326.442 E(VDW )=277.031 E(ELEC)=-15879.563 | | E(HARM)=0.000 E(CDIH)=15.934 E(NCS )=0.000 E(NOE )=25.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.579 E(kin)=57.309 temperature=3.863 | | Etotal =173.369 grad(E)=0.505 E(BOND)=46.071 E(ANGL)=57.585 | | E(DIHE)=14.479 E(IMPR)=15.310 E(VDW )=31.143 E(ELEC)=122.961 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=6.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1667.550 E(kin)=7077.664 temperature=477.080 | | Etotal =-8745.213 grad(E)=34.329 E(BOND)=2253.076 E(ANGL)=1942.692 | | E(DIHE)=2315.974 E(IMPR)=314.629 E(VDW )=320.181 E(ELEC)=-15935.954 | | E(HARM)=0.000 E(CDIH)=15.819 E(NCS )=0.000 E(NOE )=28.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1728.710 E(kin)=7044.786 temperature=474.864 | | Etotal =-8773.496 grad(E)=34.754 E(BOND)=2257.737 E(ANGL)=1986.830 | | E(DIHE)=2304.959 E(IMPR)=315.665 E(VDW )=326.695 E(ELEC)=-16005.978 | | E(HARM)=0.000 E(CDIH)=15.367 E(NCS )=0.000 E(NOE )=25.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.625 E(kin)=57.589 temperature=3.882 | | Etotal =72.132 grad(E)=0.359 E(BOND)=37.322 E(ANGL)=37.688 | | E(DIHE)=12.432 E(IMPR)=9.177 E(VDW )=28.893 E(ELEC)=30.777 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=2.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1613.725 E(kin)=7061.638 temperature=476.000 | | Etotal =-8675.362 grad(E)=34.871 E(BOND)=2270.856 E(ANGL)=2002.690 | | E(DIHE)=2308.126 E(IMPR)=323.747 E(VDW )=289.447 E(ELEC)=-15911.167 | | E(HARM)=0.000 E(CDIH)=15.793 E(NCS )=0.000 E(NOE )=25.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.418 E(kin)=58.198 temperature=3.923 | | Etotal =164.480 grad(E)=0.477 E(BOND)=44.693 E(ANGL)=54.093 | | E(DIHE)=14.115 E(IMPR)=14.786 E(VDW )=37.398 E(ELEC)=120.718 | | E(HARM)=0.000 E(CDIH)=3.649 E(NCS )=0.000 E(NOE )=5.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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 4977 SELRPN: 849 atoms have been selected out of 4977 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 4977 SELRPN: 849 atoms have been selected out of 4977 SELRPN: 849 atoms have been selected out of 4977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 95 atoms have been selected out of 4977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 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= 14931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/ps] : 0.02736 -0.00620 0.09654 ang. mom. [amu A/ps] :-236579.01469-164431.84653 -19507.76403 kin. ener. [Kcal/mol] : 3.00535 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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)=-1908.346 E(kin)=6694.992 temperature=451.286 | | Etotal =-8603.337 grad(E)=33.912 E(BOND)=2211.624 E(ANGL)=2000.168 | | E(DIHE)=2315.974 E(IMPR)=440.481 E(VDW )=320.181 E(ELEC)=-15935.954 | | E(HARM)=0.000 E(CDIH)=15.819 E(NCS )=0.000 E(NOE )=28.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2313.508 E(kin)=6695.234 temperature=451.302 | | Etotal =-9008.742 grad(E)=33.300 E(BOND)=2215.881 E(ANGL)=1844.582 | | E(DIHE)=2291.191 E(IMPR)=363.833 E(VDW )=291.122 E(ELEC)=-16071.592 | | E(HARM)=0.000 E(CDIH)=24.921 E(NCS )=0.000 E(NOE )=31.320 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2120.287 E(kin)=6725.344 temperature=453.332 | | Etotal =-8845.631 grad(E)=33.561 E(BOND)=2180.395 E(ANGL)=1896.366 | | E(DIHE)=2311.786 E(IMPR)=376.202 E(VDW )=241.292 E(ELEC)=-15891.388 | | E(HARM)=0.000 E(CDIH)=16.103 E(NCS )=0.000 E(NOE )=23.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.648 E(kin)=34.386 temperature=2.318 | | Etotal =128.214 grad(E)=0.256 E(BOND)=53.097 E(ANGL)=57.511 | | E(DIHE)=13.824 E(IMPR)=21.450 E(VDW )=35.086 E(ELEC)=53.440 | | E(HARM)=0.000 E(CDIH)=4.204 E(NCS )=0.000 E(NOE )=5.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2334.352 E(kin)=6665.797 temperature=449.318 | | Etotal =-9000.149 grad(E)=33.571 E(BOND)=2230.531 E(ANGL)=1835.488 | | E(DIHE)=2316.968 E(IMPR)=362.808 E(VDW )=357.658 E(ELEC)=-16136.647 | | E(HARM)=0.000 E(CDIH)=12.897 E(NCS )=0.000 E(NOE )=20.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2371.373 E(kin)=6679.212 temperature=450.222 | | Etotal =-9050.585 grad(E)=33.234 E(BOND)=2151.676 E(ANGL)=1845.719 | | E(DIHE)=2310.868 E(IMPR)=349.330 E(VDW )=324.462 E(ELEC)=-16078.139 | | E(HARM)=0.000 E(CDIH)=16.546 E(NCS )=0.000 E(NOE )=28.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.754 E(kin)=49.025 temperature=3.305 | | Etotal =54.770 grad(E)=0.334 E(BOND)=46.284 E(ANGL)=33.432 | | E(DIHE)=8.003 E(IMPR)=5.709 E(VDW )=16.828 E(ELEC)=30.926 | | E(HARM)=0.000 E(CDIH)=4.565 E(NCS )=0.000 E(NOE )=4.414 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2245.830 E(kin)=6702.278 temperature=451.777 | | Etotal =-8948.108 grad(E)=33.397 E(BOND)=2166.036 E(ANGL)=1871.043 | | E(DIHE)=2311.327 E(IMPR)=362.766 E(VDW )=282.877 E(ELEC)=-15984.764 | | E(HARM)=0.000 E(CDIH)=16.324 E(NCS )=0.000 E(NOE )=26.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.274 E(kin)=48.218 temperature=3.250 | | Etotal =142.200 grad(E)=0.340 E(BOND)=51.835 E(ANGL)=53.422 | | E(DIHE)=11.304 E(IMPR)=20.661 E(VDW )=49.864 E(ELEC)=103.078 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=5.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2513.821 E(kin)=6588.439 temperature=444.103 | | Etotal =-9102.261 grad(E)=33.417 E(BOND)=2233.776 E(ANGL)=1798.821 | | E(DIHE)=2320.100 E(IMPR)=346.902 E(VDW )=368.020 E(ELEC)=-16213.210 | | E(HARM)=0.000 E(CDIH)=15.993 E(NCS )=0.000 E(NOE )=27.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2426.037 E(kin)=6695.569 temperature=451.325 | | Etotal =-9121.606 grad(E)=33.162 E(BOND)=2153.165 E(ANGL)=1846.980 | | E(DIHE)=2323.650 E(IMPR)=344.828 E(VDW )=369.252 E(ELEC)=-16200.135 | | E(HARM)=0.000 E(CDIH)=16.427 E(NCS )=0.000 E(NOE )=24.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.736 E(kin)=42.209 temperature=2.845 | | Etotal =83.387 grad(E)=0.194 E(BOND)=43.320 E(ANGL)=40.149 | | E(DIHE)=6.899 E(IMPR)=12.980 E(VDW )=11.410 E(ELEC)=65.038 | | E(HARM)=0.000 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=4.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2305.899 E(kin)=6700.042 temperature=451.626 | | Etotal =-9005.940 grad(E)=33.319 E(BOND)=2161.746 E(ANGL)=1863.022 | | E(DIHE)=2315.435 E(IMPR)=356.787 E(VDW )=311.668 E(ELEC)=-16056.554 | | E(HARM)=0.000 E(CDIH)=16.358 E(NCS )=0.000 E(NOE )=25.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.217 E(kin)=46.409 temperature=3.128 | | Etotal =149.959 grad(E)=0.319 E(BOND)=49.534 E(ANGL)=50.681 | | E(DIHE)=11.610 E(IMPR)=20.304 E(VDW )=57.956 E(ELEC)=137.117 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=5.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2467.244 E(kin)=6616.150 temperature=445.971 | | Etotal =-9083.394 grad(E)=33.586 E(BOND)=2195.890 E(ANGL)=1828.700 | | E(DIHE)=2301.699 E(IMPR)=343.943 E(VDW )=373.369 E(ELEC)=-16155.174 | | E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=19.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2457.454 E(kin)=6671.925 temperature=449.731 | | Etotal =-9129.380 grad(E)=33.083 E(BOND)=2140.705 E(ANGL)=1851.603 | | E(DIHE)=2307.094 E(IMPR)=351.255 E(VDW )=361.940 E(ELEC)=-16176.518 | | E(HARM)=0.000 E(CDIH)=14.204 E(NCS )=0.000 E(NOE )=20.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.725 E(kin)=46.549 temperature=3.138 | | Etotal =49.340 grad(E)=0.292 E(BOND)=42.394 E(ANGL)=32.543 | | E(DIHE)=13.017 E(IMPR)=5.166 E(VDW )=41.614 E(ELEC)=43.253 | | E(HARM)=0.000 E(CDIH)=3.732 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 200 steps ----------------------------- | E(kin)+E(total)=-2343.788 E(kin)=6693.013 temperature=451.152 | | Etotal =-9036.800 grad(E)=33.260 E(BOND)=2156.485 E(ANGL)=1860.167 | | E(DIHE)=2313.350 E(IMPR)=355.404 E(VDW )=324.236 E(ELEC)=-16086.545 | | E(HARM)=0.000 E(CDIH)=15.820 E(NCS )=0.000 E(NOE )=24.282 | | 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 200 steps ----------------------- | E(kin)+E(total)=154.159 E(kin)=48.013 temperature=3.236 | | Etotal =142.588 grad(E)=0.329 E(BOND)=48.709 E(ANGL)=47.071 | | E(DIHE)=12.510 E(IMPR)=17.933 E(VDW )=58.532 E(ELEC)=131.404 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=5.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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 4977 SELRPN: 849 atoms have been selected out of 4977 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 4977 SELRPN: 849 atoms have been selected out of 4977 SELRPN: 849 atoms have been selected out of 4977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 95 atoms have been selected out of 4977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 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= 14931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/ps] : 0.02660 -0.03941 -0.05030 ang. mom. [amu A/ps] : 203124.91517 -54110.58155 -83366.04918 kin. ener. [Kcal/mol] : 1.42465 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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)=-2499.348 E(kin)=6429.624 temperature=433.398 | | Etotal =-8928.972 grad(E)=33.284 E(BOND)=2157.993 E(ANGL)=1883.441 | | E(DIHE)=2301.699 E(IMPR)=481.520 E(VDW )=373.369 E(ELEC)=-16155.174 | | E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=19.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3058.941 E(kin)=6305.769 temperature=425.050 | | Etotal =-9364.711 grad(E)=32.215 E(BOND)=2082.434 E(ANGL)=1773.641 | | E(DIHE)=2311.223 E(IMPR)=375.799 E(VDW )=266.624 E(ELEC)=-16216.635 | | E(HARM)=0.000 E(CDIH)=13.197 E(NCS )=0.000 E(NOE )=29.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2880.131 E(kin)=6370.371 temperature=429.404 | | Etotal =-9250.501 grad(E)=32.614 E(BOND)=2093.811 E(ANGL)=1788.950 | | E(DIHE)=2303.010 E(IMPR)=409.743 E(VDW )=267.534 E(ELEC)=-16150.740 | | E(HARM)=0.000 E(CDIH)=15.070 E(NCS )=0.000 E(NOE )=22.122 | | 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)=156.153 E(kin)=59.402 temperature=4.004 | | Etotal =116.657 grad(E)=0.314 E(BOND)=46.411 E(ANGL)=32.055 | | E(DIHE)=10.374 E(IMPR)=24.229 E(VDW )=39.582 E(ELEC)=44.710 | | E(HARM)=0.000 E(CDIH)=4.663 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 | ------------------------------------------------------------------------------- NBONDS: found 590065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3136.336 E(kin)=6313.332 temperature=425.559 | | Etotal =-9449.669 grad(E)=32.409 E(BOND)=2075.667 E(ANGL)=1784.020 | | E(DIHE)=2291.803 E(IMPR)=355.507 E(VDW )=420.908 E(ELEC)=-16419.314 | | E(HARM)=0.000 E(CDIH)=15.950 E(NCS )=0.000 E(NOE )=25.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3080.075 E(kin)=6315.624 temperature=425.714 | | Etotal =-9395.698 grad(E)=32.400 E(BOND)=2076.071 E(ANGL)=1780.217 | | E(DIHE)=2311.998 E(IMPR)=368.171 E(VDW )=370.561 E(ELEC)=-16348.332 | | E(HARM)=0.000 E(CDIH)=14.250 E(NCS )=0.000 E(NOE )=31.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.760 E(kin)=31.862 temperature=2.148 | | Etotal =45.347 grad(E)=0.121 E(BOND)=29.908 E(ANGL)=27.491 | | E(DIHE)=12.050 E(IMPR)=9.225 E(VDW )=49.297 E(ELEC)=63.104 | | E(HARM)=0.000 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=4.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2980.103 E(kin)=6342.997 temperature=427.559 | | Etotal =-9323.100 grad(E)=32.507 E(BOND)=2084.941 E(ANGL)=1784.583 | | E(DIHE)=2307.504 E(IMPR)=388.957 E(VDW )=319.048 E(ELEC)=-16249.536 | | E(HARM)=0.000 E(CDIH)=14.660 E(NCS )=0.000 E(NOE )=26.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.530 E(kin)=54.965 temperature=3.705 | | Etotal =114.469 grad(E)=0.261 E(BOND)=40.036 E(ANGL)=30.178 | | E(DIHE)=12.108 E(IMPR)=27.715 E(VDW )=68.206 E(ELEC)=112.921 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=6.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3354.504 E(kin)=6359.321 temperature=428.659 | | Etotal =-9713.825 grad(E)=31.860 E(BOND)=2014.912 E(ANGL)=1744.984 | | E(DIHE)=2310.774 E(IMPR)=359.754 E(VDW )=348.986 E(ELEC)=-16521.670 | | E(HARM)=0.000 E(CDIH)=8.319 E(NCS )=0.000 E(NOE )=20.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3228.011 E(kin)=6332.483 temperature=426.850 | | Etotal =-9560.494 grad(E)=32.203 E(BOND)=2058.117 E(ANGL)=1754.131 | | E(DIHE)=2305.567 E(IMPR)=369.498 E(VDW )=369.988 E(ELEC)=-16455.268 | | E(HARM)=0.000 E(CDIH)=13.666 E(NCS )=0.000 E(NOE )=23.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.622 E(kin)=31.127 temperature=2.098 | | Etotal =69.776 grad(E)=0.224 E(BOND)=33.296 E(ANGL)=27.949 | | E(DIHE)=8.851 E(IMPR)=16.891 E(VDW )=40.875 E(ELEC)=34.999 | | E(HARM)=0.000 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=5.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3062.739 E(kin)=6339.493 temperature=427.323 | | Etotal =-9402.231 grad(E)=32.405 E(BOND)=2076.000 E(ANGL)=1774.432 | | E(DIHE)=2306.858 E(IMPR)=382.471 E(VDW )=336.028 E(ELEC)=-16318.113 | | E(HARM)=0.000 E(CDIH)=14.329 E(NCS )=0.000 E(NOE )=25.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.506 E(kin)=48.597 temperature=3.276 | | Etotal =151.268 grad(E)=0.287 E(BOND)=39.976 E(ANGL)=32.766 | | E(DIHE)=11.166 E(IMPR)=26.293 E(VDW )=65.077 E(ELEC)=135.332 | | E(HARM)=0.000 E(CDIH)=3.735 E(NCS )=0.000 E(NOE )=6.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3351.851 E(kin)=6298.873 temperature=424.585 | | Etotal =-9650.724 grad(E)=31.977 E(BOND)=2057.957 E(ANGL)=1718.125 | | E(DIHE)=2305.698 E(IMPR)=362.714 E(VDW )=438.589 E(ELEC)=-16582.359 | | E(HARM)=0.000 E(CDIH)=20.234 E(NCS )=0.000 E(NOE )=28.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3360.526 E(kin)=6303.433 temperature=424.892 | | Etotal =-9663.959 grad(E)=32.084 E(BOND)=2048.248 E(ANGL)=1724.672 | | E(DIHE)=2311.227 E(IMPR)=362.032 E(VDW )=396.218 E(ELEC)=-16546.866 | | E(HARM)=0.000 E(CDIH)=13.677 E(NCS )=0.000 E(NOE )=26.832 | | 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)=13.021 E(kin)=26.833 temperature=1.809 | | Etotal =28.923 grad(E)=0.191 E(BOND)=29.427 E(ANGL)=29.751 | | E(DIHE)=8.893 E(IMPR)=10.390 E(VDW )=30.864 E(ELEC)=22.206 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=3.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3137.186 E(kin)=6330.478 temperature=426.715 | | Etotal =-9467.663 grad(E)=32.325 E(BOND)=2069.062 E(ANGL)=1761.992 | | E(DIHE)=2307.951 E(IMPR)=377.361 E(VDW )=351.075 E(ELEC)=-16375.302 | | E(HARM)=0.000 E(CDIH)=14.166 E(NCS )=0.000 E(NOE )=26.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=197.454 E(kin)=46.851 temperature=3.158 | | Etotal =173.823 grad(E)=0.301 E(BOND)=39.489 E(ANGL)=38.610 | | E(DIHE)=10.810 E(IMPR)=24.976 E(VDW )=63.982 E(ELEC)=153.853 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=5.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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 4977 SELRPN: 849 atoms have been selected out of 4977 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 4977 SELRPN: 849 atoms have been selected out of 4977 SELRPN: 849 atoms have been selected out of 4977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 95 atoms have been selected out of 4977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 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= 14931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/ps] : -0.00284 0.02807 -0.05976 ang. mom. [amu A/ps] :-260034.38983-141637.37084-147353.65566 kin. ener. [Kcal/mol] : 1.29881 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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)=-3588.288 E(kin)=5902.041 temperature=397.836 | | Etotal =-9490.329 grad(E)=31.753 E(BOND)=2022.045 E(ANGL)=1769.347 | | E(DIHE)=2305.698 E(IMPR)=507.800 E(VDW )=438.589 E(ELEC)=-16582.359 | | E(HARM)=0.000 E(CDIH)=20.234 E(NCS )=0.000 E(NOE )=28.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4017.985 E(kin)=5920.409 temperature=399.074 | | Etotal =-9938.394 grad(E)=31.321 E(BOND)=1990.263 E(ANGL)=1623.953 | | E(DIHE)=2317.683 E(IMPR)=377.762 E(VDW )=406.820 E(ELEC)=-16695.140 | | E(HARM)=0.000 E(CDIH)=11.028 E(NCS )=0.000 E(NOE )=29.236 | | 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)=-3833.151 E(kin)=5987.861 temperature=403.620 | | Etotal =-9821.012 grad(E)=31.395 E(BOND)=1974.729 E(ANGL)=1694.417 | | E(DIHE)=2317.677 E(IMPR)=390.007 E(VDW )=453.493 E(ELEC)=-16690.484 | | E(HARM)=0.000 E(CDIH)=13.391 E(NCS )=0.000 E(NOE )=25.758 | | 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)=151.480 E(kin)=55.358 temperature=3.731 | | Etotal =145.096 grad(E)=0.372 E(BOND)=33.091 E(ANGL)=44.753 | | E(DIHE)=5.667 E(IMPR)=35.477 E(VDW )=22.772 E(ELEC)=60.462 | | E(HARM)=0.000 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=3.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4000.539 E(kin)=5910.118 temperature=398.380 | | Etotal =-9910.657 grad(E)=31.432 E(BOND)=1952.403 E(ANGL)=1747.266 | | E(DIHE)=2317.557 E(IMPR)=366.672 E(VDW )=421.940 E(ELEC)=-16745.898 | | E(HARM)=0.000 E(CDIH)=9.232 E(NCS )=0.000 E(NOE )=20.171 | | 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)=-4011.869 E(kin)=5931.871 temperature=399.846 | | Etotal =-9943.741 grad(E)=31.130 E(BOND)=1955.108 E(ANGL)=1673.832 | | E(DIHE)=2314.428 E(IMPR)=375.847 E(VDW )=412.784 E(ELEC)=-16712.053 | | E(HARM)=0.000 E(CDIH)=14.279 E(NCS )=0.000 E(NOE )=22.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.507 E(kin)=39.329 temperature=2.651 | | Etotal =40.713 grad(E)=0.332 E(BOND)=30.900 E(ANGL)=40.927 | | E(DIHE)=8.347 E(IMPR)=14.096 E(VDW )=17.942 E(ELEC)=21.210 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=1.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3922.510 E(kin)=5959.866 temperature=401.733 | | Etotal =-9882.376 grad(E)=31.263 E(BOND)=1964.918 E(ANGL)=1684.125 | | E(DIHE)=2316.052 E(IMPR)=382.927 E(VDW )=433.139 E(ELEC)=-16701.268 | | E(HARM)=0.000 E(CDIH)=13.835 E(NCS )=0.000 E(NOE )=23.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.730 E(kin)=55.582 temperature=3.747 | | Etotal =122.967 grad(E)=0.376 E(BOND)=33.484 E(ANGL)=44.101 | | E(DIHE)=7.317 E(IMPR)=27.907 E(VDW )=28.889 E(ELEC)=46.573 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=3.165 | | 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 593308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4108.766 E(kin)=5928.014 temperature=399.586 | | Etotal =-10036.780 grad(E)=31.288 E(BOND)=1942.872 E(ANGL)=1696.749 | | E(DIHE)=2298.557 E(IMPR)=341.624 E(VDW )=462.051 E(ELEC)=-16809.742 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=26.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4114.791 E(kin)=5948.362 temperature=400.958 | | Etotal =-10063.153 grad(E)=30.991 E(BOND)=1950.281 E(ANGL)=1667.994 | | E(DIHE)=2306.792 E(IMPR)=371.178 E(VDW )=453.161 E(ELEC)=-16850.881 | | E(HARM)=0.000 E(CDIH)=10.310 E(NCS )=0.000 E(NOE )=28.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.716 E(kin)=53.767 temperature=3.624 | | Etotal =56.247 grad(E)=0.332 E(BOND)=30.383 E(ANGL)=29.790 | | E(DIHE)=6.151 E(IMPR)=15.109 E(VDW )=18.722 E(ELEC)=53.715 | | E(HARM)=0.000 E(CDIH)=3.949 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3986.604 E(kin)=5956.031 temperature=401.475 | | Etotal =-9942.635 grad(E)=31.172 E(BOND)=1960.039 E(ANGL)=1678.748 | | E(DIHE)=2312.965 E(IMPR)=379.011 E(VDW )=439.813 E(ELEC)=-16751.139 | | E(HARM)=0.000 E(CDIH)=12.660 E(NCS )=0.000 E(NOE )=25.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.513 E(kin)=55.250 temperature=3.724 | | Etotal =135.637 grad(E)=0.384 E(BOND)=33.208 E(ANGL)=40.623 | | E(DIHE)=8.207 E(IMPR)=25.019 E(VDW )=27.610 E(ELEC)=85.919 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=4.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4221.946 E(kin)=5975.317 temperature=402.775 | | Etotal =-10197.264 grad(E)=30.922 E(BOND)=1961.230 E(ANGL)=1616.306 | | E(DIHE)=2300.747 E(IMPR)=334.623 E(VDW )=467.422 E(ELEC)=-16908.780 | | E(HARM)=0.000 E(CDIH)=11.837 E(NCS )=0.000 E(NOE )=19.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4157.443 E(kin)=5949.401 temperature=401.028 | | Etotal =-10106.844 grad(E)=30.973 E(BOND)=1937.000 E(ANGL)=1646.993 | | E(DIHE)=2285.131 E(IMPR)=357.956 E(VDW )=467.062 E(ELEC)=-16839.104 | | E(HARM)=0.000 E(CDIH)=14.778 E(NCS )=0.000 E(NOE )=23.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.254 E(kin)=41.321 temperature=2.785 | | Etotal =57.200 grad(E)=0.362 E(BOND)=29.029 E(ANGL)=32.088 | | E(DIHE)=10.325 E(IMPR)=12.727 E(VDW )=11.071 E(ELEC)=29.100 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=2.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4029.314 E(kin)=5954.374 temperature=401.363 | | Etotal =-9983.688 grad(E)=31.122 E(BOND)=1954.279 E(ANGL)=1670.809 | | E(DIHE)=2306.007 E(IMPR)=373.747 E(VDW )=446.625 E(ELEC)=-16773.131 | | E(HARM)=0.000 E(CDIH)=13.189 E(NCS )=0.000 E(NOE )=24.787 | | 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 200 steps ----------------------- | E(kin)+E(total)=149.358 E(kin)=52.197 temperature=3.518 | | Etotal =140.256 grad(E)=0.388 E(BOND)=33.723 E(ANGL)=41.038 | | E(DIHE)=14.914 E(IMPR)=24.354 E(VDW )=27.232 E(ELEC)=84.847 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=4.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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 4977 SELRPN: 849 atoms have been selected out of 4977 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 4977 SELRPN: 849 atoms have been selected out of 4977 SELRPN: 849 atoms have been selected out of 4977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 95 atoms have been selected out of 4977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 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= 14931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/ps] : 0.05761 0.03579 0.02040 ang. mom. [amu A/ps] : 107538.36817-105909.83167-128380.60562 kin. ener. [Kcal/mol] : 1.49171 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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)=-4405.955 E(kin)=5643.207 temperature=380.389 | | Etotal =-10049.161 grad(E)=30.735 E(BOND)=1925.953 E(ANGL)=1665.836 | | E(DIHE)=2300.747 E(IMPR)=468.472 E(VDW )=467.422 E(ELEC)=-16908.780 | | E(HARM)=0.000 E(CDIH)=11.837 E(NCS )=0.000 E(NOE )=19.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4793.696 E(kin)=5576.633 temperature=375.901 | | Etotal =-10370.329 grad(E)=30.233 E(BOND)=1858.230 E(ANGL)=1607.686 | | E(DIHE)=2290.011 E(IMPR)=372.005 E(VDW )=536.127 E(ELEC)=-17076.235 | | E(HARM)=0.000 E(CDIH)=15.506 E(NCS )=0.000 E(NOE )=26.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4668.039 E(kin)=5609.796 temperature=378.136 | | Etotal =-10277.836 grad(E)=30.348 E(BOND)=1883.676 E(ANGL)=1625.124 | | E(DIHE)=2303.993 E(IMPR)=381.071 E(VDW )=474.546 E(ELEC)=-16982.598 | | E(HARM)=0.000 E(CDIH)=13.564 E(NCS )=0.000 E(NOE )=22.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.591 E(kin)=42.457 temperature=2.862 | | Etotal =101.545 grad(E)=0.269 E(BOND)=31.625 E(ANGL)=35.999 | | E(DIHE)=9.074 E(IMPR)=24.778 E(VDW )=27.750 E(ELEC)=54.906 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=5.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4919.527 E(kin)=5545.093 temperature=373.775 | | Etotal =-10464.620 grad(E)=30.374 E(BOND)=1893.348 E(ANGL)=1582.683 | | E(DIHE)=2298.968 E(IMPR)=339.638 E(VDW )=566.791 E(ELEC)=-17182.194 | | E(HARM)=0.000 E(CDIH)=7.018 E(NCS )=0.000 E(NOE )=29.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4898.186 E(kin)=5578.506 temperature=376.027 | | Etotal =-10476.693 grad(E)=30.047 E(BOND)=1864.319 E(ANGL)=1577.593 | | E(DIHE)=2303.931 E(IMPR)=356.475 E(VDW )=509.787 E(ELEC)=-17126.003 | | E(HARM)=0.000 E(CDIH)=12.134 E(NCS )=0.000 E(NOE )=25.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.683 E(kin)=37.164 temperature=2.505 | | Etotal =46.521 grad(E)=0.245 E(BOND)=24.913 E(ANGL)=27.806 | | E(DIHE)=6.879 E(IMPR)=12.540 E(VDW )=36.490 E(ELEC)=28.211 | | E(HARM)=0.000 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=3.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4783.113 E(kin)=5594.151 temperature=377.082 | | Etotal =-10377.264 grad(E)=30.197 E(BOND)=1873.998 E(ANGL)=1601.358 | | E(DIHE)=2303.962 E(IMPR)=368.773 E(VDW )=492.167 E(ELEC)=-17054.300 | | E(HARM)=0.000 E(CDIH)=12.849 E(NCS )=0.000 E(NOE )=23.930 | | 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 100 steps ----------------------- | E(kin)+E(total)=147.803 E(kin)=42.856 temperature=2.889 | | Etotal =126.980 grad(E)=0.298 E(BOND)=30.068 E(ANGL)=39.992 | | E(DIHE)=8.052 E(IMPR)=23.170 E(VDW )=36.896 E(ELEC)=83.943 | | E(HARM)=0.000 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=4.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4898.761 E(kin)=5571.726 temperature=375.570 | | Etotal =-10470.488 grad(E)=30.283 E(BOND)=1881.722 E(ANGL)=1599.464 | | E(DIHE)=2300.625 E(IMPR)=341.546 E(VDW )=521.411 E(ELEC)=-17142.906 | | E(HARM)=0.000 E(CDIH)=6.586 E(NCS )=0.000 E(NOE )=21.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4934.667 E(kin)=5561.831 temperature=374.903 | | Etotal =-10496.497 grad(E)=30.028 E(BOND)=1858.116 E(ANGL)=1574.002 | | E(DIHE)=2312.166 E(IMPR)=333.884 E(VDW )=537.346 E(ELEC)=-17150.805 | | E(HARM)=0.000 E(CDIH)=12.159 E(NCS )=0.000 E(NOE )=26.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.280 E(kin)=40.000 temperature=2.696 | | Etotal =51.303 grad(E)=0.273 E(BOND)=25.770 E(ANGL)=26.789 | | E(DIHE)=9.670 E(IMPR)=10.819 E(VDW )=19.265 E(ELEC)=33.179 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=4.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4833.631 E(kin)=5583.378 temperature=376.356 | | Etotal =-10417.009 grad(E)=30.141 E(BOND)=1868.704 E(ANGL)=1592.240 | | E(DIHE)=2306.697 E(IMPR)=357.143 E(VDW )=507.226 E(ELEC)=-17086.469 | | E(HARM)=0.000 E(CDIH)=12.619 E(NCS )=0.000 E(NOE )=24.832 | | 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 150 steps ----------------------- | E(kin)+E(total)=141.632 E(kin)=44.609 temperature=3.007 | | Etotal =121.597 grad(E)=0.300 E(BOND)=29.667 E(ANGL)=38.364 | | E(DIHE)=9.452 E(IMPR)=25.834 E(VDW )=38.533 E(ELEC)=84.464 | | E(HARM)=0.000 E(CDIH)=3.436 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 | ------------------------------------------------------------------------------- NBONDS: found 601339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5084.026 E(kin)=5593.538 temperature=377.041 | | Etotal =-10677.564 grad(E)=29.728 E(BOND)=1859.242 E(ANGL)=1489.878 | | E(DIHE)=2281.060 E(IMPR)=374.393 E(VDW )=586.151 E(ELEC)=-17301.834 | | E(HARM)=0.000 E(CDIH)=15.895 E(NCS )=0.000 E(NOE )=17.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5053.924 E(kin)=5585.244 temperature=376.481 | | Etotal =-10639.168 grad(E)=29.875 E(BOND)=1858.408 E(ANGL)=1541.126 | | E(DIHE)=2290.985 E(IMPR)=348.054 E(VDW )=563.672 E(ELEC)=-17275.801 | | E(HARM)=0.000 E(CDIH)=10.384 E(NCS )=0.000 E(NOE )=24.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.715 E(kin)=44.685 temperature=3.012 | | Etotal =71.173 grad(E)=0.272 E(BOND)=34.814 E(ANGL)=32.252 | | E(DIHE)=8.065 E(IMPR)=16.052 E(VDW )=28.535 E(ELEC)=59.574 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=3.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4888.704 E(kin)=5583.844 temperature=376.387 | | Etotal =-10472.548 grad(E)=30.075 E(BOND)=1866.130 E(ANGL)=1579.461 | | E(DIHE)=2302.769 E(IMPR)=354.871 E(VDW )=521.338 E(ELEC)=-17133.802 | | E(HARM)=0.000 E(CDIH)=12.060 E(NCS )=0.000 E(NOE )=24.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=160.169 E(kin)=44.635 temperature=3.009 | | Etotal =147.003 grad(E)=0.315 E(BOND)=31.353 E(ANGL)=43.055 | | E(DIHE)=11.382 E(IMPR)=24.093 E(VDW )=43.756 E(ELEC)=113.838 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=4.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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 4977 SELRPN: 849 atoms have been selected out of 4977 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 4977 SELRPN: 849 atoms have been selected out of 4977 SELRPN: 849 atoms have been selected out of 4977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 95 atoms have been selected out of 4977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 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= 14931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/ps] : 0.03142 -0.06204 -0.00020 ang. mom. [amu A/ps] :-159415.09944 66054.24295 37249.93706 kin. ener. [Kcal/mol] : 1.43825 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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)=-5330.810 E(kin)=5185.511 temperature=349.537 | | Etotal =-10516.321 grad(E)=29.655 E(BOND)=1826.027 E(ANGL)=1534.578 | | E(DIHE)=2281.060 E(IMPR)=524.150 E(VDW )=586.151 E(ELEC)=-17301.834 | | E(HARM)=0.000 E(CDIH)=15.895 E(NCS )=0.000 E(NOE )=17.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5671.301 E(kin)=5205.869 temperature=350.909 | | Etotal =-10877.170 grad(E)=29.099 E(BOND)=1758.435 E(ANGL)=1519.057 | | E(DIHE)=2322.426 E(IMPR)=339.780 E(VDW )=509.178 E(ELEC)=-17363.626 | | E(HARM)=0.000 E(CDIH)=16.391 E(NCS )=0.000 E(NOE )=21.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5555.475 E(kin)=5234.435 temperature=352.835 | | Etotal =-10789.910 grad(E)=29.368 E(BOND)=1803.712 E(ANGL)=1508.600 | | E(DIHE)=2296.031 E(IMPR)=366.611 E(VDW )=566.721 E(ELEC)=-17367.080 | | E(HARM)=0.000 E(CDIH)=12.618 E(NCS )=0.000 E(NOE )=22.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.499 E(kin)=46.665 temperature=3.146 | | Etotal =104.791 grad(E)=0.254 E(BOND)=30.402 E(ANGL)=34.321 | | E(DIHE)=9.592 E(IMPR)=43.250 E(VDW )=31.549 E(ELEC)=35.803 | | E(HARM)=0.000 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=5.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5836.050 E(kin)=5200.365 temperature=350.538 | | Etotal =-11036.415 grad(E)=29.232 E(BOND)=1825.823 E(ANGL)=1492.402 | | E(DIHE)=2311.803 E(IMPR)=362.473 E(VDW )=633.707 E(ELEC)=-17692.831 | | E(HARM)=0.000 E(CDIH)=9.420 E(NCS )=0.000 E(NOE )=20.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5730.345 E(kin)=5213.527 temperature=351.425 | | Etotal =-10943.872 grad(E)=29.127 E(BOND)=1788.484 E(ANGL)=1478.930 | | E(DIHE)=2320.834 E(IMPR)=360.354 E(VDW )=553.189 E(ELEC)=-17480.656 | | E(HARM)=0.000 E(CDIH)=13.389 E(NCS )=0.000 E(NOE )=21.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.778 E(kin)=34.976 temperature=2.358 | | Etotal =74.783 grad(E)=0.198 E(BOND)=27.529 E(ANGL)=25.963 | | E(DIHE)=7.728 E(IMPR)=10.918 E(VDW )=42.336 E(ELEC)=101.402 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=2.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5642.910 E(kin)=5223.981 temperature=352.130 | | Etotal =-10866.891 grad(E)=29.247 E(BOND)=1796.098 E(ANGL)=1493.765 | | E(DIHE)=2308.432 E(IMPR)=363.482 E(VDW )=559.955 E(ELEC)=-17423.868 | | E(HARM)=0.000 E(CDIH)=13.003 E(NCS )=0.000 E(NOE )=22.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.196 E(kin)=42.541 temperature=2.868 | | Etotal =119.218 grad(E)=0.258 E(BOND)=29.984 E(ANGL)=33.854 | | E(DIHE)=15.154 E(IMPR)=31.697 E(VDW )=37.942 E(ELEC)=94.905 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=4.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5922.340 E(kin)=5250.607 temperature=353.925 | | Etotal =-11172.947 grad(E)=28.782 E(BOND)=1757.046 E(ANGL)=1419.708 | | E(DIHE)=2304.656 E(IMPR)=344.667 E(VDW )=589.017 E(ELEC)=-17632.783 | | E(HARM)=0.000 E(CDIH)=12.625 E(NCS )=0.000 E(NOE )=32.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5877.934 E(kin)=5204.413 temperature=350.811 | | Etotal =-11082.346 grad(E)=28.964 E(BOND)=1776.899 E(ANGL)=1461.911 | | E(DIHE)=2304.609 E(IMPR)=353.010 E(VDW )=564.383 E(ELEC)=-17581.062 | | E(HARM)=0.000 E(CDIH)=12.916 E(NCS )=0.000 E(NOE )=24.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.507 E(kin)=42.080 temperature=2.836 | | Etotal =44.311 grad(E)=0.232 E(BOND)=30.262 E(ANGL)=26.889 | | E(DIHE)=6.172 E(IMPR)=10.123 E(VDW )=30.440 E(ELEC)=52.217 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=3.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5721.251 E(kin)=5217.458 temperature=351.690 | | Etotal =-10938.709 grad(E)=29.153 E(BOND)=1789.698 E(ANGL)=1483.147 | | E(DIHE)=2307.158 E(IMPR)=359.992 E(VDW )=561.431 E(ELEC)=-17476.266 | | E(HARM)=0.000 E(CDIH)=12.974 E(NCS )=0.000 E(NOE )=23.157 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.208 E(kin)=43.380 temperature=2.924 | | Etotal =142.988 grad(E)=0.283 E(BOND)=31.409 E(ANGL)=35.079 | | E(DIHE)=13.002 E(IMPR)=26.987 E(VDW )=35.678 E(ELEC)=111.376 | | E(HARM)=0.000 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=4.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5975.238 E(kin)=5188.416 temperature=349.733 | | Etotal =-11163.654 grad(E)=28.806 E(BOND)=1789.394 E(ANGL)=1459.004 | | E(DIHE)=2286.792 E(IMPR)=338.096 E(VDW )=632.071 E(ELEC)=-17705.676 | | E(HARM)=0.000 E(CDIH)=11.060 E(NCS )=0.000 E(NOE )=25.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5957.191 E(kin)=5196.215 temperature=350.258 | | Etotal =-11153.406 grad(E)=28.864 E(BOND)=1772.701 E(ANGL)=1466.624 | | E(DIHE)=2297.762 E(IMPR)=337.256 E(VDW )=620.183 E(ELEC)=-17690.682 | | E(HARM)=0.000 E(CDIH)=14.619 E(NCS )=0.000 E(NOE )=28.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.627 E(kin)=29.875 temperature=2.014 | | Etotal =33.949 grad(E)=0.257 E(BOND)=25.151 E(ANGL)=23.010 | | E(DIHE)=8.126 E(IMPR)=10.568 E(VDW )=23.558 E(ELEC)=25.592 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=2.412 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5780.236 E(kin)=5212.147 temperature=351.332 | | Etotal =-10992.384 grad(E)=29.081 E(BOND)=1785.449 E(ANGL)=1479.016 | | E(DIHE)=2304.809 E(IMPR)=354.308 E(VDW )=576.119 E(ELEC)=-17529.870 | | E(HARM)=0.000 E(CDIH)=13.385 E(NCS )=0.000 E(NOE )=24.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.690 E(kin)=41.462 temperature=2.795 | | Etotal =155.773 grad(E)=0.304 E(BOND)=30.858 E(ANGL)=33.264 | | E(DIHE)=12.643 E(IMPR)=25.905 E(VDW )=41.721 E(ELEC)=134.489 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=4.379 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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 4977 SELRPN: 849 atoms have been selected out of 4977 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 4977 SELRPN: 849 atoms have been selected out of 4977 SELRPN: 849 atoms have been selected out of 4977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 95 atoms have been selected out of 4977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 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= 14931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/ps] : -0.02300 -0.02719 0.01281 ang. mom. [amu A/ps] :-117340.38875-111519.00932 -30854.21420 kin. ener. [Kcal/mol] : 0.42586 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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)=-6139.616 E(kin)=4873.934 temperature=328.535 | | Etotal =-11013.550 grad(E)=28.827 E(BOND)=1757.582 E(ANGL)=1505.682 | | E(DIHE)=2286.792 E(IMPR)=473.335 E(VDW )=632.071 E(ELEC)=-17705.676 | | E(HARM)=0.000 E(CDIH)=11.060 E(NCS )=0.000 E(NOE )=25.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6661.866 E(kin)=4842.753 temperature=326.433 | | Etotal =-11504.619 grad(E)=27.802 E(BOND)=1685.170 E(ANGL)=1355.609 | | E(DIHE)=2335.685 E(IMPR)=321.183 E(VDW )=635.109 E(ELEC)=-17877.006 | | E(HARM)=0.000 E(CDIH)=12.474 E(NCS )=0.000 E(NOE )=27.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6474.614 E(kin)=4884.548 temperature=329.250 | | Etotal =-11359.162 grad(E)=27.999 E(BOND)=1710.477 E(ANGL)=1411.359 | | E(DIHE)=2302.706 E(IMPR)=369.881 E(VDW )=600.296 E(ELEC)=-17795.185 | | E(HARM)=0.000 E(CDIH)=13.366 E(NCS )=0.000 E(NOE )=27.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.421 E(kin)=42.193 temperature=2.844 | | Etotal =127.330 grad(E)=0.297 E(BOND)=33.875 E(ANGL)=42.144 | | E(DIHE)=15.640 E(IMPR)=31.805 E(VDW )=15.286 E(ELEC)=55.812 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=4.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6723.204 E(kin)=4837.657 temperature=326.089 | | Etotal =-11560.861 grad(E)=27.893 E(BOND)=1753.670 E(ANGL)=1367.084 | | E(DIHE)=2321.035 E(IMPR)=354.885 E(VDW )=694.779 E(ELEC)=-18079.534 | | E(HARM)=0.000 E(CDIH)=9.240 E(NCS )=0.000 E(NOE )=17.982 | | 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)=-6715.683 E(kin)=4829.601 temperature=325.546 | | Etotal =-11545.284 grad(E)=27.621 E(BOND)=1695.074 E(ANGL)=1368.769 | | E(DIHE)=2311.551 E(IMPR)=338.950 E(VDW )=669.046 E(ELEC)=-17962.854 | | E(HARM)=0.000 E(CDIH)=10.530 E(NCS )=0.000 E(NOE )=23.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.754 E(kin)=31.041 temperature=2.092 | | Etotal =34.638 grad(E)=0.206 E(BOND)=26.323 E(ANGL)=25.609 | | E(DIHE)=12.117 E(IMPR)=9.372 E(VDW )=31.814 E(ELEC)=66.672 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=3.574 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6595.149 E(kin)=4857.074 temperature=327.398 | | Etotal =-11452.223 grad(E)=27.810 E(BOND)=1702.776 E(ANGL)=1390.064 | | E(DIHE)=2307.129 E(IMPR)=354.415 E(VDW )=634.671 E(ELEC)=-17879.020 | | E(HARM)=0.000 E(CDIH)=11.948 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)=164.128 E(kin)=46.116 temperature=3.109 | | Etotal =131.783 grad(E)=0.318 E(BOND)=31.297 E(ANGL)=40.859 | | E(DIHE)=14.672 E(IMPR)=28.087 E(VDW )=42.480 E(ELEC)=103.962 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=4.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6817.078 E(kin)=4802.852 temperature=323.743 | | Etotal =-11619.930 grad(E)=27.573 E(BOND)=1706.291 E(ANGL)=1409.555 | | E(DIHE)=2318.421 E(IMPR)=324.899 E(VDW )=654.382 E(ELEC)=-18062.236 | | E(HARM)=0.000 E(CDIH)=10.128 E(NCS )=0.000 E(NOE )=18.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6779.322 E(kin)=4831.659 temperature=325.685 | | Etotal =-11610.981 grad(E)=27.515 E(BOND)=1688.206 E(ANGL)=1394.973 | | E(DIHE)=2317.847 E(IMPR)=320.384 E(VDW )=684.957 E(ELEC)=-18050.780 | | E(HARM)=0.000 E(CDIH)=13.450 E(NCS )=0.000 E(NOE )=19.982 | | 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)=21.771 E(kin)=25.997 temperature=1.752 | | Etotal =29.820 grad(E)=0.137 E(BOND)=27.803 E(ANGL)=21.203 | | E(DIHE)=7.955 E(IMPR)=15.163 E(VDW )=11.678 E(ELEC)=20.749 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=2.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6656.540 E(kin)=4848.603 temperature=326.827 | | Etotal =-11505.142 grad(E)=27.712 E(BOND)=1697.919 E(ANGL)=1391.700 | | E(DIHE)=2310.702 E(IMPR)=343.071 E(VDW )=651.433 E(ELEC)=-17936.273 | | E(HARM)=0.000 E(CDIH)=12.449 E(NCS )=0.000 E(NOE )=23.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.170 E(kin)=42.268 temperature=2.849 | | Etotal =132.194 grad(E)=0.305 E(BOND)=30.949 E(ANGL)=35.612 | | E(DIHE)=13.789 E(IMPR)=29.324 E(VDW )=42.549 E(ELEC)=117.919 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=4.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6939.009 E(kin)=4809.552 temperature=324.195 | | Etotal =-11748.562 grad(E)=27.498 E(BOND)=1659.717 E(ANGL)=1388.110 | | E(DIHE)=2289.129 E(IMPR)=322.229 E(VDW )=636.608 E(ELEC)=-18074.474 | | E(HARM)=0.000 E(CDIH)=8.006 E(NCS )=0.000 E(NOE )=22.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6875.381 E(kin)=4836.431 temperature=326.007 | | Etotal =-11711.812 grad(E)=27.415 E(BOND)=1672.193 E(ANGL)=1372.003 | | E(DIHE)=2296.438 E(IMPR)=324.497 E(VDW )=650.143 E(ELEC)=-18060.546 | | E(HARM)=0.000 E(CDIH)=12.155 E(NCS )=0.000 E(NOE )=21.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.356 E(kin)=21.566 temperature=1.454 | | Etotal =43.202 grad(E)=0.155 E(BOND)=19.854 E(ANGL)=26.823 | | E(DIHE)=8.089 E(IMPR)=11.955 E(VDW )=8.603 E(ELEC)=33.519 | | E(HARM)=0.000 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=5.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6711.250 E(kin)=4845.560 temperature=326.622 | | Etotal =-11556.810 grad(E)=27.637 E(BOND)=1691.488 E(ANGL)=1386.776 | | E(DIHE)=2307.136 E(IMPR)=338.428 E(VDW )=651.110 E(ELEC)=-17967.341 | | E(HARM)=0.000 E(CDIH)=12.375 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.080 E(kin)=38.523 temperature=2.597 | | Etotal =146.907 grad(E)=0.304 E(BOND)=30.676 E(ANGL)=34.695 | | E(DIHE)=14.040 E(IMPR)=27.301 E(VDW )=37.103 E(ELEC)=116.642 | | E(HARM)=0.000 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=5.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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 4977 SELRPN: 849 atoms have been selected out of 4977 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 4977 SELRPN: 849 atoms have been selected out of 4977 SELRPN: 849 atoms have been selected out of 4977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 95 atoms have been selected out of 4977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 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= 14931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/ps] : -0.01110 -0.01234 0.02271 ang. mom. [amu A/ps] : 19142.72194 80568.74520 289121.48137 kin. ener. [Kcal/mol] : 0.23537 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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)=-7190.914 E(kin)=4416.256 temperature=297.684 | | Etotal =-11607.170 grad(E)=27.608 E(BOND)=1629.578 E(ANGL)=1434.090 | | E(DIHE)=2289.129 E(IMPR)=447.779 E(VDW )=636.608 E(ELEC)=-18074.474 | | E(HARM)=0.000 E(CDIH)=8.006 E(NCS )=0.000 E(NOE )=22.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7536.995 E(kin)=4410.799 temperature=297.316 | | Etotal =-11947.795 grad(E)=27.046 E(BOND)=1646.254 E(ANGL)=1337.163 | | E(DIHE)=2297.990 E(IMPR)=308.662 E(VDW )=764.145 E(ELEC)=-18333.326 | | E(HARM)=0.000 E(CDIH)=10.224 E(NCS )=0.000 E(NOE )=21.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7409.658 E(kin)=4492.663 temperature=302.834 | | Etotal =-11902.321 grad(E)=27.032 E(BOND)=1614.213 E(ANGL)=1329.874 | | E(DIHE)=2300.984 E(IMPR)=333.564 E(VDW )=660.167 E(ELEC)=-18172.471 | | E(HARM)=0.000 E(CDIH)=10.504 E(NCS )=0.000 E(NOE )=20.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.116 E(kin)=37.274 temperature=2.513 | | Etotal =98.966 grad(E)=0.214 E(BOND)=21.923 E(ANGL)=28.012 | | E(DIHE)=5.668 E(IMPR)=32.734 E(VDW )=39.168 E(ELEC)=71.057 | | E(HARM)=0.000 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=3.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7655.927 E(kin)=4502.184 temperature=303.476 | | Etotal =-12158.111 grad(E)=26.634 E(BOND)=1579.437 E(ANGL)=1336.499 | | E(DIHE)=2286.157 E(IMPR)=295.792 E(VDW )=768.080 E(ELEC)=-18455.362 | | E(HARM)=0.000 E(CDIH)=7.808 E(NCS )=0.000 E(NOE )=23.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7587.485 E(kin)=4467.211 temperature=301.119 | | Etotal =-12054.695 grad(E)=26.742 E(BOND)=1589.259 E(ANGL)=1316.287 | | E(DIHE)=2301.126 E(IMPR)=314.900 E(VDW )=760.459 E(ELEC)=-18371.364 | | E(HARM)=0.000 E(CDIH)=12.973 E(NCS )=0.000 E(NOE )=21.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.810 E(kin)=26.215 temperature=1.767 | | Etotal =41.832 grad(E)=0.151 E(BOND)=24.944 E(ANGL)=19.989 | | E(DIHE)=12.015 E(IMPR)=13.349 E(VDW )=13.951 E(ELEC)=31.575 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=2.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7498.571 E(kin)=4479.937 temperature=301.977 | | Etotal =-11978.508 grad(E)=26.887 E(BOND)=1601.736 E(ANGL)=1323.080 | | E(DIHE)=2301.055 E(IMPR)=324.232 E(VDW )=710.313 E(ELEC)=-18271.917 | | E(HARM)=0.000 E(CDIH)=11.739 E(NCS )=0.000 E(NOE )=21.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.847 E(kin)=34.645 temperature=2.335 | | Etotal =107.595 grad(E)=0.235 E(BOND)=26.591 E(ANGL)=25.264 | | E(DIHE)=9.394 E(IMPR)=26.682 E(VDW )=58.129 E(ELEC)=113.634 | | E(HARM)=0.000 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=2.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7797.441 E(kin)=4466.048 temperature=301.040 | | Etotal =-12263.489 grad(E)=26.737 E(BOND)=1605.205 E(ANGL)=1238.048 | | E(DIHE)=2302.636 E(IMPR)=312.903 E(VDW )=797.559 E(ELEC)=-18552.926 | | E(HARM)=0.000 E(CDIH)=8.594 E(NCS )=0.000 E(NOE )=24.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7731.905 E(kin)=4467.755 temperature=301.155 | | Etotal =-12199.659 grad(E)=26.563 E(BOND)=1586.121 E(ANGL)=1282.647 | | E(DIHE)=2293.538 E(IMPR)=297.226 E(VDW )=837.281 E(ELEC)=-18533.968 | | E(HARM)=0.000 E(CDIH)=11.193 E(NCS )=0.000 E(NOE )=26.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.284 E(kin)=28.835 temperature=1.944 | | Etotal =48.564 grad(E)=0.240 E(BOND)=23.817 E(ANGL)=21.766 | | E(DIHE)=9.982 E(IMPR)=11.772 E(VDW )=25.922 E(ELEC)=50.858 | | E(HARM)=0.000 E(CDIH)=2.803 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 150 steps ----------------------------- | E(kin)+E(total)=-7576.349 E(kin)=4475.876 temperature=301.703 | | Etotal =-12052.225 grad(E)=26.779 E(BOND)=1596.531 E(ANGL)=1309.603 | | E(DIHE)=2298.549 E(IMPR)=315.230 E(VDW )=752.636 E(ELEC)=-18359.268 | | E(HARM)=0.000 E(CDIH)=11.557 E(NCS )=0.000 E(NOE )=22.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.579 E(kin)=33.321 temperature=2.246 | | Etotal =139.185 grad(E)=0.282 E(BOND)=26.733 E(ANGL)=30.769 | | E(DIHE)=10.227 E(IMPR)=26.132 E(VDW )=77.840 E(ELEC)=157.260 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=3.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7823.694 E(kin)=4466.801 temperature=301.091 | | Etotal =-12290.495 grad(E)=26.380 E(BOND)=1552.849 E(ANGL)=1256.926 | | E(DIHE)=2278.894 E(IMPR)=293.476 E(VDW )=844.081 E(ELEC)=-18562.308 | | E(HARM)=0.000 E(CDIH)=16.857 E(NCS )=0.000 E(NOE )=28.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7822.609 E(kin)=4453.455 temperature=300.192 | | Etotal =-12276.064 grad(E)=26.401 E(BOND)=1565.415 E(ANGL)=1271.662 | | E(DIHE)=2284.015 E(IMPR)=311.467 E(VDW )=777.355 E(ELEC)=-18519.167 | | E(HARM)=0.000 E(CDIH)=11.468 E(NCS )=0.000 E(NOE )=21.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.811 E(kin)=28.793 temperature=1.941 | | Etotal =27.184 grad(E)=0.151 E(BOND)=15.795 E(ANGL)=28.356 | | E(DIHE)=8.090 E(IMPR)=11.730 E(VDW )=27.817 E(ELEC)=27.375 | | E(HARM)=0.000 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=2.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7637.914 E(kin)=4470.271 temperature=301.325 | | Etotal =-12108.185 grad(E)=26.684 E(BOND)=1588.752 E(ANGL)=1300.117 | | E(DIHE)=2294.916 E(IMPR)=314.289 E(VDW )=758.815 E(ELEC)=-18399.242 | | E(HARM)=0.000 E(CDIH)=11.534 E(NCS )=0.000 E(NOE )=22.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.524 E(kin)=33.678 temperature=2.270 | | Etotal =155.269 grad(E)=0.303 E(BOND)=27.927 E(ANGL)=34.365 | | E(DIHE)=11.594 E(IMPR)=23.436 E(VDW )=69.659 E(ELEC)=153.393 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=3.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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 4977 SELRPN: 849 atoms have been selected out of 4977 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 4977 SELRPN: 849 atoms have been selected out of 4977 SELRPN: 849 atoms have been selected out of 4977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 95 atoms have been selected out of 4977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 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= 14931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/ps] : 0.04462 0.04383 -0.00216 ang. mom. [amu A/ps] : 102006.52858 -30388.52006 288359.35537 kin. ener. [Kcal/mol] : 1.16490 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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)=-8098.474 E(kin)=4086.263 temperature=275.441 | | Etotal =-12184.737 grad(E)=26.660 E(BOND)=1527.135 E(ANGL)=1299.385 | | E(DIHE)=2278.894 E(IMPR)=382.489 E(VDW )=844.081 E(ELEC)=-18562.308 | | E(HARM)=0.000 E(CDIH)=16.857 E(NCS )=0.000 E(NOE )=28.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8535.549 E(kin)=4101.785 temperature=276.487 | | Etotal =-12637.334 grad(E)=25.554 E(BOND)=1491.605 E(ANGL)=1175.055 | | E(DIHE)=2303.921 E(IMPR)=280.032 E(VDW )=773.242 E(ELEC)=-18701.059 | | E(HARM)=0.000 E(CDIH)=13.545 E(NCS )=0.000 E(NOE )=26.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8375.097 E(kin)=4133.571 temperature=278.629 | | Etotal =-12508.669 grad(E)=25.783 E(BOND)=1504.698 E(ANGL)=1215.718 | | E(DIHE)=2286.537 E(IMPR)=305.827 E(VDW )=762.916 E(ELEC)=-18616.884 | | E(HARM)=0.000 E(CDIH)=8.970 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.603 E(kin)=34.438 temperature=2.321 | | Etotal =112.646 grad(E)=0.302 E(BOND)=26.405 E(ANGL)=32.993 | | E(DIHE)=5.192 E(IMPR)=21.637 E(VDW )=21.167 E(ELEC)=46.459 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=3.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8566.065 E(kin)=4097.327 temperature=276.186 | | Etotal =-12663.392 grad(E)=25.606 E(BOND)=1471.333 E(ANGL)=1224.583 | | E(DIHE)=2284.906 E(IMPR)=299.564 E(VDW )=862.823 E(ELEC)=-18835.939 | | E(HARM)=0.000 E(CDIH)=5.755 E(NCS )=0.000 E(NOE )=23.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8574.787 E(kin)=4083.212 temperature=275.235 | | Etotal =-12657.999 grad(E)=25.513 E(BOND)=1498.442 E(ANGL)=1198.975 | | E(DIHE)=2286.819 E(IMPR)=290.421 E(VDW )=816.378 E(ELEC)=-18785.364 | | E(HARM)=0.000 E(CDIH)=12.181 E(NCS )=0.000 E(NOE )=24.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.645 E(kin)=20.696 temperature=1.395 | | Etotal =21.807 grad(E)=0.137 E(BOND)=23.153 E(ANGL)=25.053 | | E(DIHE)=8.910 E(IMPR)=10.061 E(VDW )=21.609 E(ELEC)=37.838 | | E(HARM)=0.000 E(CDIH)=3.417 E(NCS )=0.000 E(NOE )=2.986 | | 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)=-8474.942 E(kin)=4108.392 temperature=276.932 | | Etotal =-12583.334 grad(E)=25.648 E(BOND)=1501.570 E(ANGL)=1207.346 | | E(DIHE)=2286.678 E(IMPR)=298.124 E(VDW )=789.647 E(ELEC)=-18701.124 | | E(HARM)=0.000 E(CDIH)=10.576 E(NCS )=0.000 E(NOE )=23.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.385 E(kin)=37.963 temperature=2.559 | | Etotal =110.260 grad(E)=0.270 E(BOND)=25.029 E(ANGL)=30.466 | | E(DIHE)=7.293 E(IMPR)=18.548 E(VDW )=34.235 E(ELEC)=94.295 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=3.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8596.835 E(kin)=4111.461 temperature=277.139 | | Etotal =-12708.296 grad(E)=25.310 E(BOND)=1450.251 E(ANGL)=1180.489 | | E(DIHE)=2290.346 E(IMPR)=277.135 E(VDW )=829.011 E(ELEC)=-18773.141 | | E(HARM)=0.000 E(CDIH)=11.723 E(NCS )=0.000 E(NOE )=25.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8579.002 E(kin)=4083.666 temperature=275.265 | | Etotal =-12662.668 grad(E)=25.497 E(BOND)=1491.731 E(ANGL)=1196.747 | | E(DIHE)=2289.228 E(IMPR)=298.903 E(VDW )=848.839 E(ELEC)=-18821.715 | | E(HARM)=0.000 E(CDIH)=10.580 E(NCS )=0.000 E(NOE )=23.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.066 E(kin)=21.966 temperature=1.481 | | Etotal =24.229 grad(E)=0.174 E(BOND)=17.733 E(ANGL)=21.157 | | E(DIHE)=7.837 E(IMPR)=12.005 E(VDW )=17.862 E(ELEC)=27.249 | | E(HARM)=0.000 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=4.178 | | 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)=-8509.629 E(kin)=4100.150 temperature=276.377 | | Etotal =-12609.779 grad(E)=25.597 E(BOND)=1498.290 E(ANGL)=1203.813 | | E(DIHE)=2287.528 E(IMPR)=298.384 E(VDW )=809.378 E(ELEC)=-18741.321 | | E(HARM)=0.000 E(CDIH)=10.577 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 150 steps ----------------------- | E(kin)+E(total)=123.317 E(kin)=35.461 temperature=2.390 | | Etotal =98.484 grad(E)=0.253 E(BOND)=23.323 E(ANGL)=28.160 | | E(DIHE)=7.575 E(IMPR)=16.659 E(VDW )=40.820 E(ELEC)=96.988 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=3.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8702.729 E(kin)=4092.755 temperature=275.878 | | Etotal =-12795.484 grad(E)=25.173 E(BOND)=1495.859 E(ANGL)=1161.180 | | E(DIHE)=2291.850 E(IMPR)=293.775 E(VDW )=898.938 E(ELEC)=-18965.075 | | E(HARM)=0.000 E(CDIH)=7.862 E(NCS )=0.000 E(NOE )=20.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8633.456 E(kin)=4092.130 temperature=275.836 | | Etotal =-12725.586 grad(E)=25.452 E(BOND)=1491.997 E(ANGL)=1176.639 | | E(DIHE)=2285.883 E(IMPR)=296.054 E(VDW )=853.869 E(ELEC)=-18864.020 | | E(HARM)=0.000 E(CDIH)=11.766 E(NCS )=0.000 E(NOE )=22.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.559 E(kin)=22.420 temperature=1.511 | | Etotal =41.979 grad(E)=0.176 E(BOND)=22.316 E(ANGL)=21.428 | | E(DIHE)=5.066 E(IMPR)=15.430 E(VDW )=18.349 E(ELEC)=56.514 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=3.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8540.585 E(kin)=4098.145 temperature=276.241 | | Etotal =-12638.730 grad(E)=25.561 E(BOND)=1496.717 E(ANGL)=1197.019 | | E(DIHE)=2287.117 E(IMPR)=297.801 E(VDW )=820.501 E(ELEC)=-18771.996 | | E(HARM)=0.000 E(CDIH)=10.874 E(NCS )=0.000 E(NOE )=23.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.410 E(kin)=32.876 temperature=2.216 | | Etotal =101.141 grad(E)=0.244 E(BOND)=23.236 E(ANGL)=29.120 | | E(DIHE)=7.068 E(IMPR)=16.392 E(VDW )=41.292 E(ELEC)=103.326 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=3.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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 4977 SELRPN: 849 atoms have been selected out of 4977 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 4977 SELRPN: 849 atoms have been selected out of 4977 SELRPN: 849 atoms have been selected out of 4977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 95 atoms have been selected out of 4977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 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= 14931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/ps] : -0.01984 0.02555 -0.00333 ang. mom. [amu A/ps] : 262805.52998 -6495.05622 -71046.33116 kin. ener. [Kcal/mol] : 0.31457 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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)=-9006.834 E(kin)=3684.210 temperature=248.340 | | Etotal =-12691.044 grad(E)=25.617 E(BOND)=1470.271 E(ANGL)=1201.531 | | E(DIHE)=2291.850 E(IMPR)=383.452 E(VDW )=898.938 E(ELEC)=-18965.075 | | E(HARM)=0.000 E(CDIH)=7.862 E(NCS )=0.000 E(NOE )=20.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9395.185 E(kin)=3739.605 temperature=252.073 | | Etotal =-13134.790 grad(E)=24.631 E(BOND)=1420.625 E(ANGL)=1132.408 | | E(DIHE)=2276.379 E(IMPR)=281.556 E(VDW )=848.702 E(ELEC)=-19127.379 | | E(HARM)=0.000 E(CDIH)=11.986 E(NCS )=0.000 E(NOE )=20.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9235.675 E(kin)=3757.663 temperature=253.291 | | Etotal =-12993.338 grad(E)=24.959 E(BOND)=1460.636 E(ANGL)=1122.682 | | E(DIHE)=2291.074 E(IMPR)=298.758 E(VDW )=838.349 E(ELEC)=-19037.435 | | E(HARM)=0.000 E(CDIH)=11.126 E(NCS )=0.000 E(NOE )=21.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.644 E(kin)=27.840 temperature=1.877 | | Etotal =105.026 grad(E)=0.294 E(BOND)=24.430 E(ANGL)=31.792 | | E(DIHE)=7.863 E(IMPR)=16.358 E(VDW )=21.995 E(ELEC)=47.650 | | E(HARM)=0.000 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=1.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9465.026 E(kin)=3722.176 temperature=250.899 | | Etotal =-13187.202 grad(E)=24.733 E(BOND)=1429.309 E(ANGL)=1120.330 | | E(DIHE)=2292.987 E(IMPR)=283.634 E(VDW )=921.031 E(ELEC)=-19269.954 | | E(HARM)=0.000 E(CDIH)=12.353 E(NCS )=0.000 E(NOE )=23.108 | | 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)=-9430.969 E(kin)=3717.091 temperature=250.556 | | Etotal =-13148.060 grad(E)=24.692 E(BOND)=1446.413 E(ANGL)=1092.432 | | E(DIHE)=2286.385 E(IMPR)=287.756 E(VDW )=897.023 E(ELEC)=-19191.770 | | E(HARM)=0.000 E(CDIH)=11.240 E(NCS )=0.000 E(NOE )=22.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.389 E(kin)=23.097 temperature=1.557 | | Etotal =26.952 grad(E)=0.174 E(BOND)=25.716 E(ANGL)=18.228 | | E(DIHE)=6.485 E(IMPR)=9.853 E(VDW )=23.086 E(ELEC)=49.165 | | E(HARM)=0.000 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=2.599 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9333.322 E(kin)=3737.377 temperature=251.923 | | Etotal =-13070.699 grad(E)=24.826 E(BOND)=1453.525 E(ANGL)=1107.557 | | E(DIHE)=2288.729 E(IMPR)=293.257 E(VDW )=867.686 E(ELEC)=-19114.602 | | E(HARM)=0.000 E(CDIH)=11.183 E(NCS )=0.000 E(NOE )=21.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.085 E(kin)=32.647 temperature=2.201 | | Etotal =108.918 grad(E)=0.276 E(BOND)=26.070 E(ANGL)=30.004 | | E(DIHE)=7.579 E(IMPR)=14.580 E(VDW )=37.001 E(ELEC)=91.097 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=2.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9548.833 E(kin)=3708.082 temperature=249.949 | | Etotal =-13256.915 grad(E)=24.615 E(BOND)=1414.590 E(ANGL)=1097.763 | | E(DIHE)=2281.012 E(IMPR)=269.843 E(VDW )=965.135 E(ELEC)=-19322.457 | | E(HARM)=0.000 E(CDIH)=10.430 E(NCS )=0.000 E(NOE )=26.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9507.416 E(kin)=3718.495 temperature=250.651 | | Etotal =-13225.911 grad(E)=24.587 E(BOND)=1446.173 E(ANGL)=1081.545 | | E(DIHE)=2285.187 E(IMPR)=270.673 E(VDW )=948.121 E(ELEC)=-19291.249 | | E(HARM)=0.000 E(CDIH)=10.264 E(NCS )=0.000 E(NOE )=23.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.656 E(kin)=21.940 temperature=1.479 | | Etotal =44.314 grad(E)=0.105 E(BOND)=22.152 E(ANGL)=17.518 | | E(DIHE)=3.958 E(IMPR)=9.784 E(VDW )=23.050 E(ELEC)=24.869 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=3.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9391.353 E(kin)=3731.083 temperature=251.499 | | Etotal =-13122.436 grad(E)=24.746 E(BOND)=1451.074 E(ANGL)=1098.886 | | E(DIHE)=2287.549 E(IMPR)=285.729 E(VDW )=894.498 E(ELEC)=-19173.484 | | E(HARM)=0.000 E(CDIH)=10.877 E(NCS )=0.000 E(NOE )=22.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.529 E(kin)=30.825 temperature=2.078 | | Etotal =117.970 grad(E)=0.259 E(BOND)=25.073 E(ANGL)=29.203 | | E(DIHE)=6.804 E(IMPR)=16.940 E(VDW )=50.275 E(ELEC)=112.574 | | E(HARM)=0.000 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=2.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9634.278 E(kin)=3749.979 temperature=252.773 | | Etotal =-13384.257 grad(E)=24.213 E(BOND)=1385.085 E(ANGL)=1072.322 | | E(DIHE)=2266.167 E(IMPR)=268.975 E(VDW )=996.554 E(ELEC)=-19410.818 | | E(HARM)=0.000 E(CDIH)=9.636 E(NCS )=0.000 E(NOE )=27.822 | | 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)=-9598.922 E(kin)=3719.849 temperature=250.742 | | Etotal =-13318.771 grad(E)=24.456 E(BOND)=1435.000 E(ANGL)=1077.034 | | E(DIHE)=2282.779 E(IMPR)=275.871 E(VDW )=964.495 E(ELEC)=-19389.554 | | E(HARM)=0.000 E(CDIH)=11.072 E(NCS )=0.000 E(NOE )=24.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.307 E(kin)=20.427 temperature=1.377 | | Etotal =30.919 grad(E)=0.130 E(BOND)=27.815 E(ANGL)=16.286 | | E(DIHE)=6.888 E(IMPR)=10.446 E(VDW )=27.522 E(ELEC)=37.319 | | E(HARM)=0.000 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=3.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9443.246 E(kin)=3728.274 temperature=251.310 | | Etotal =-13171.520 grad(E)=24.673 E(BOND)=1447.056 E(ANGL)=1093.423 | | E(DIHE)=2286.356 E(IMPR)=283.264 E(VDW )=911.997 E(ELEC)=-19227.502 | | E(HARM)=0.000 E(CDIH)=10.925 E(NCS )=0.000 E(NOE )=22.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.462 E(kin)=28.994 temperature=1.954 | | Etotal =133.807 grad(E)=0.265 E(BOND)=26.709 E(ANGL)=28.204 | | E(DIHE)=7.131 E(IMPR)=16.147 E(VDW )=54.806 E(ELEC)=136.405 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=3.155 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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 4977 SELRPN: 849 atoms have been selected out of 4977 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 4977 SELRPN: 849 atoms have been selected out of 4977 SELRPN: 849 atoms have been selected out of 4977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 95 atoms have been selected out of 4977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 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= 14931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/ps] : -0.02530 -0.01685 0.01494 ang. mom. [amu A/ps] : -2612.69328 -7946.48556 -27034.65472 kin. ener. [Kcal/mol] : 0.34119 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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)=-9922.089 E(kin)=3364.530 temperature=226.791 | | Etotal =-13286.619 grad(E)=24.977 E(BOND)=1362.911 E(ANGL)=1111.978 | | E(DIHE)=2266.167 E(IMPR)=349.132 E(VDW )=996.554 E(ELEC)=-19410.818 | | E(HARM)=0.000 E(CDIH)=9.636 E(NCS )=0.000 E(NOE )=27.822 | | 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 628411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10318.615 E(kin)=3363.545 temperature=226.725 | | Etotal =-13682.159 grad(E)=23.891 E(BOND)=1354.701 E(ANGL)=999.009 | | E(DIHE)=2273.076 E(IMPR)=255.372 E(VDW )=925.373 E(ELEC)=-19525.039 | | E(HARM)=0.000 E(CDIH)=10.708 E(NCS )=0.000 E(NOE )=24.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10184.221 E(kin)=3385.928 temperature=228.233 | | Etotal =-13570.149 grad(E)=24.303 E(BOND)=1376.117 E(ANGL)=1021.895 | | E(DIHE)=2281.000 E(IMPR)=269.582 E(VDW )=911.530 E(ELEC)=-19467.028 | | E(HARM)=0.000 E(CDIH)=12.568 E(NCS )=0.000 E(NOE )=24.187 | | 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)=118.071 E(kin)=32.584 temperature=2.196 | | Etotal =91.322 grad(E)=0.226 E(BOND)=27.296 E(ANGL)=24.822 | | E(DIHE)=4.361 E(IMPR)=11.807 E(VDW )=38.577 E(ELEC)=47.565 | | E(HARM)=0.000 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=3.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10356.072 E(kin)=3382.574 temperature=228.007 | | Etotal =-13738.646 grad(E)=23.486 E(BOND)=1320.131 E(ANGL)=1004.448 | | E(DIHE)=2285.865 E(IMPR)=246.484 E(VDW )=998.508 E(ELEC)=-19623.615 | | E(HARM)=0.000 E(CDIH)=9.247 E(NCS )=0.000 E(NOE )=20.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10357.475 E(kin)=3342.696 temperature=225.319 | | Etotal =-13700.171 grad(E)=23.935 E(BOND)=1365.842 E(ANGL)=1000.040 | | E(DIHE)=2277.201 E(IMPR)=255.316 E(VDW )=957.786 E(ELEC)=-19591.346 | | E(HARM)=0.000 E(CDIH)=9.699 E(NCS )=0.000 E(NOE )=25.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.735 E(kin)=22.011 temperature=1.484 | | Etotal =25.121 grad(E)=0.236 E(BOND)=26.328 E(ANGL)=17.931 | | E(DIHE)=6.167 E(IMPR)=9.653 E(VDW )=20.275 E(ELEC)=27.510 | | E(HARM)=0.000 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=3.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10270.848 E(kin)=3364.312 temperature=226.776 | | Etotal =-13635.160 grad(E)=24.119 E(BOND)=1370.979 E(ANGL)=1010.968 | | E(DIHE)=2279.101 E(IMPR)=262.449 E(VDW )=934.658 E(ELEC)=-19529.187 | | E(HARM)=0.000 E(CDIH)=11.134 E(NCS )=0.000 E(NOE )=24.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.038 E(kin)=35.219 temperature=2.374 | | Etotal =93.337 grad(E)=0.295 E(BOND)=27.304 E(ANGL)=24.254 | | E(DIHE)=5.668 E(IMPR)=12.929 E(VDW )=38.530 E(ELEC)=73.303 | | E(HARM)=0.000 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=3.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10430.344 E(kin)=3328.768 temperature=224.380 | | Etotal =-13759.113 grad(E)=23.713 E(BOND)=1328.335 E(ANGL)=1020.499 | | E(DIHE)=2275.590 E(IMPR)=244.059 E(VDW )=1011.794 E(ELEC)=-19673.986 | | E(HARM)=0.000 E(CDIH)=13.715 E(NCS )=0.000 E(NOE )=20.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10397.804 E(kin)=3346.189 temperature=225.555 | | Etotal =-13743.993 grad(E)=23.808 E(BOND)=1362.231 E(ANGL)=995.351 | | E(DIHE)=2281.975 E(IMPR)=256.126 E(VDW )=1002.426 E(ELEC)=-19674.497 | | E(HARM)=0.000 E(CDIH)=10.602 E(NCS )=0.000 E(NOE )=21.794 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.556 E(kin)=29.624 temperature=1.997 | | Etotal =34.765 grad(E)=0.232 E(BOND)=27.749 E(ANGL)=20.548 | | E(DIHE)=5.249 E(IMPR)=10.758 E(VDW )=21.572 E(ELEC)=32.865 | | E(HARM)=0.000 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=4.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10313.167 E(kin)=3358.271 temperature=226.369 | | Etotal =-13671.438 grad(E)=24.016 E(BOND)=1368.063 E(ANGL)=1005.762 | | E(DIHE)=2280.059 E(IMPR)=260.341 E(VDW )=957.247 E(ELEC)=-19577.624 | | E(HARM)=0.000 E(CDIH)=10.956 E(NCS )=0.000 E(NOE )=23.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.333 E(kin)=34.531 temperature=2.328 | | Etotal =94.037 grad(E)=0.312 E(BOND)=27.761 E(ANGL)=24.230 | | E(DIHE)=5.696 E(IMPR)=12.606 E(VDW )=46.534 E(ELEC)=92.922 | | E(HARM)=0.000 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=4.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10435.518 E(kin)=3332.668 temperature=224.643 | | Etotal =-13768.186 grad(E)=23.877 E(BOND)=1325.668 E(ANGL)=1004.276 | | E(DIHE)=2295.884 E(IMPR)=250.567 E(VDW )=1009.003 E(ELEC)=-19683.435 | | E(HARM)=0.000 E(CDIH)=10.425 E(NCS )=0.000 E(NOE )=19.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10429.618 E(kin)=3339.617 temperature=225.112 | | Etotal =-13769.236 grad(E)=23.708 E(BOND)=1362.422 E(ANGL)=988.635 | | E(DIHE)=2284.925 E(IMPR)=249.294 E(VDW )=1010.513 E(ELEC)=-19698.746 | | E(HARM)=0.000 E(CDIH)=11.715 E(NCS )=0.000 E(NOE )=22.007 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.538 E(kin)=23.702 temperature=1.598 | | Etotal =25.215 grad(E)=0.256 E(BOND)=26.791 E(ANGL)=16.277 | | E(DIHE)=7.548 E(IMPR)=9.778 E(VDW )=17.169 E(ELEC)=23.616 | | E(HARM)=0.000 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=2.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10342.280 E(kin)=3353.608 temperature=226.055 | | Etotal =-13695.887 grad(E)=23.939 E(BOND)=1366.653 E(ANGL)=1001.480 | | E(DIHE)=2281.275 E(IMPR)=257.580 E(VDW )=970.564 E(ELEC)=-19607.904 | | E(HARM)=0.000 E(CDIH)=11.146 E(NCS )=0.000 E(NOE )=23.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.763 E(kin)=33.166 temperature=2.236 | | Etotal =92.652 grad(E)=0.327 E(BOND)=27.630 E(ANGL)=23.698 | | E(DIHE)=6.558 E(IMPR)=12.883 E(VDW )=47.220 E(ELEC)=96.778 | | E(HARM)=0.000 E(CDIH)=2.515 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] : 22.03245 -8.31870 12.82351 velocity [A/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 4977 SELRPN: 849 atoms have been selected out of 4977 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 4977 SELRPN: 849 atoms have been selected out of 4977 SELRPN: 849 atoms have been selected out of 4977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 95 atoms have been selected out of 4977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 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= 14931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/ps] : 0.00550 0.03114 0.00201 ang. mom. [amu A/ps] : -62114.59440 -95162.82930 6301.24127 kin. ener. [Kcal/mol] : 0.29856 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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)=-10833.991 E(kin)=2903.616 temperature=195.722 | | Etotal =-13737.607 grad(E)=24.040 E(BOND)=1305.020 E(ANGL)=1040.233 | | E(DIHE)=2295.884 E(IMPR)=265.837 E(VDW )=1009.003 E(ELEC)=-19683.435 | | E(HARM)=0.000 E(CDIH)=10.425 E(NCS )=0.000 E(NOE )=19.426 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11223.254 E(kin)=2997.469 temperature=202.049 | | Etotal =-14220.724 grad(E)=22.709 E(BOND)=1253.399 E(ANGL)=887.274 | | E(DIHE)=2281.257 E(IMPR)=242.577 E(VDW )=1032.713 E(ELEC)=-19949.724 | | E(HARM)=0.000 E(CDIH)=13.026 E(NCS )=0.000 E(NOE )=18.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11051.471 E(kin)=3016.141 temperature=203.307 | | Etotal =-14067.612 grad(E)=23.181 E(BOND)=1305.987 E(ANGL)=942.801 | | E(DIHE)=2286.892 E(IMPR)=245.072 E(VDW )=999.422 E(ELEC)=-19879.933 | | E(HARM)=0.000 E(CDIH)=11.953 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.652 E(kin)=33.513 temperature=2.259 | | Etotal =126.666 grad(E)=0.332 E(BOND)=22.799 E(ANGL)=32.424 | | E(DIHE)=3.973 E(IMPR)=7.732 E(VDW )=28.751 E(ELEC)=108.433 | | E(HARM)=0.000 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=1.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11329.230 E(kin)=3003.227 temperature=202.437 | | Etotal =-14332.457 grad(E)=22.196 E(BOND)=1220.791 E(ANGL)=895.269 | | E(DIHE)=2284.043 E(IMPR)=227.491 E(VDW )=1019.340 E(ELEC)=-20009.936 | | E(HARM)=0.000 E(CDIH)=9.618 E(NCS )=0.000 E(NOE )=20.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11260.597 E(kin)=2979.721 temperature=200.852 | | Etotal =-14240.318 grad(E)=22.777 E(BOND)=1272.794 E(ANGL)=913.280 | | E(DIHE)=2277.626 E(IMPR)=234.930 E(VDW )=1029.169 E(ELEC)=-19997.936 | | E(HARM)=0.000 E(CDIH)=9.899 E(NCS )=0.000 E(NOE )=19.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.152 E(kin)=24.827 temperature=1.673 | | Etotal =46.909 grad(E)=0.306 E(BOND)=23.873 E(ANGL)=18.140 | | E(DIHE)=5.386 E(IMPR)=6.856 E(VDW )=8.935 E(ELEC)=41.202 | | E(HARM)=0.000 E(CDIH)=1.437 E(NCS )=0.000 E(NOE )=2.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11156.034 E(kin)=2997.931 temperature=202.080 | | Etotal =-14153.965 grad(E)=22.979 E(BOND)=1289.390 E(ANGL)=928.040 | | E(DIHE)=2282.259 E(IMPR)=240.001 E(VDW )=1014.296 E(ELEC)=-19938.935 | | E(HARM)=0.000 E(CDIH)=10.926 E(NCS )=0.000 E(NOE )=20.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.465 E(kin)=34.660 temperature=2.336 | | Etotal =128.760 grad(E)=0.378 E(BOND)=28.641 E(ANGL)=30.134 | | E(DIHE)=6.623 E(IMPR)=8.894 E(VDW )=25.970 E(ELEC)=101.039 | | E(HARM)=0.000 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=2.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11348.092 E(kin)=2986.389 temperature=201.302 | | Etotal =-14334.481 grad(E)=22.128 E(BOND)=1247.617 E(ANGL)=876.126 | | E(DIHE)=2275.264 E(IMPR)=241.382 E(VDW )=1099.272 E(ELEC)=-20107.443 | | E(HARM)=0.000 E(CDIH)=9.406 E(NCS )=0.000 E(NOE )=23.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11318.768 E(kin)=2968.811 temperature=200.117 | | Etotal =-14287.578 grad(E)=22.612 E(BOND)=1272.247 E(ANGL)=917.850 | | E(DIHE)=2281.092 E(IMPR)=236.153 E(VDW )=1070.545 E(ELEC)=-20096.550 | | E(HARM)=0.000 E(CDIH)=9.805 E(NCS )=0.000 E(NOE )=21.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.616 E(kin)=26.226 temperature=1.768 | | Etotal =34.162 grad(E)=0.250 E(BOND)=25.813 E(ANGL)=20.923 | | E(DIHE)=3.877 E(IMPR)=9.961 E(VDW )=21.631 E(ELEC)=38.153 | | E(HARM)=0.000 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=2.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11210.279 E(kin)=2988.224 temperature=201.426 | | Etotal =-14198.503 grad(E)=22.857 E(BOND)=1283.676 E(ANGL)=924.644 | | E(DIHE)=2281.870 E(IMPR)=238.718 E(VDW )=1033.045 E(ELEC)=-19991.473 | | E(HARM)=0.000 E(CDIH)=10.553 E(NCS )=0.000 E(NOE )=20.464 | | 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 150 steps ----------------------- | E(kin)+E(total)=140.630 E(kin)=34.908 temperature=2.353 | | Etotal =124.133 grad(E)=0.382 E(BOND)=28.884 E(ANGL)=27.828 | | E(DIHE)=5.878 E(IMPR)=9.439 E(VDW )=36.176 E(ELEC)=113.189 | | E(HARM)=0.000 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=2.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11340.711 E(kin)=2946.446 temperature=198.610 | | Etotal =-14287.157 grad(E)=22.348 E(BOND)=1250.328 E(ANGL)=921.274 | | E(DIHE)=2288.008 E(IMPR)=243.893 E(VDW )=1081.821 E(ELEC)=-20104.923 | | E(HARM)=0.000 E(CDIH)=9.593 E(NCS )=0.000 E(NOE )=22.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11362.716 E(kin)=2965.451 temperature=199.891 | | Etotal =-14328.167 grad(E)=22.501 E(BOND)=1269.619 E(ANGL)=913.158 | | E(DIHE)=2272.301 E(IMPR)=238.652 E(VDW )=1098.885 E(ELEC)=-20154.488 | | E(HARM)=0.000 E(CDIH)=9.790 E(NCS )=0.000 E(NOE )=23.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.215 E(kin)=22.508 temperature=1.517 | | Etotal =26.336 grad(E)=0.208 E(BOND)=26.672 E(ANGL)=19.894 | | E(DIHE)=5.816 E(IMPR)=7.612 E(VDW )=23.812 E(ELEC)=40.647 | | E(HARM)=0.000 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=3.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11248.388 E(kin)=2982.531 temperature=201.042 | | Etotal =-14230.919 grad(E)=22.768 E(BOND)=1280.162 E(ANGL)=921.772 | | E(DIHE)=2279.478 E(IMPR)=238.702 E(VDW )=1049.505 E(ELEC)=-20032.227 | | E(HARM)=0.000 E(CDIH)=10.362 E(NCS )=0.000 E(NOE )=21.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.684 E(kin)=33.732 temperature=2.274 | | Etotal =121.994 grad(E)=0.379 E(BOND)=28.994 E(ANGL)=26.542 | | E(DIHE)=7.179 E(IMPR)=9.017 E(VDW )=44.001 E(ELEC)=122.493 | | E(HARM)=0.000 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=3.135 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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 4977 SELRPN: 849 atoms have been selected out of 4977 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 4977 SELRPN: 849 atoms have been selected out of 4977 SELRPN: 849 atoms have been selected out of 4977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 95 atoms have been selected out of 4977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 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= 14931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/ps] : -0.00963 0.01763 -0.01029 ang. mom. [amu A/ps] : 22565.44807 -9670.10865 -87874.52675 kin. ener. [Kcal/mol] : 0.15149 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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)=-11710.543 E(kin)=2552.316 temperature=172.043 | | Etotal =-14262.859 grad(E)=22.415 E(BOND)=1232.268 E(ANGL)=956.500 | | E(DIHE)=2288.008 E(IMPR)=251.024 E(VDW )=1081.821 E(ELEC)=-20104.923 | | E(HARM)=0.000 E(CDIH)=9.593 E(NCS )=0.000 E(NOE )=22.849 | | 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 640104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12090.739 E(kin)=2623.485 temperature=176.840 | | Etotal =-14714.223 grad(E)=20.915 E(BOND)=1167.190 E(ANGL)=848.438 | | E(DIHE)=2269.890 E(IMPR)=213.955 E(VDW )=1139.886 E(ELEC)=-20376.854 | | E(HARM)=0.000 E(CDIH)=5.745 E(NCS )=0.000 E(NOE )=17.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11934.750 E(kin)=2643.538 temperature=178.191 | | Etotal =-14578.288 grad(E)=21.422 E(BOND)=1196.691 E(ANGL)=854.468 | | E(DIHE)=2275.032 E(IMPR)=222.562 E(VDW )=1105.782 E(ELEC)=-20262.448 | | E(HARM)=0.000 E(CDIH)=9.856 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.011 E(kin)=28.359 temperature=1.912 | | Etotal =102.373 grad(E)=0.291 E(BOND)=28.460 E(ANGL)=35.055 | | E(DIHE)=4.979 E(IMPR)=7.796 E(VDW )=20.388 E(ELEC)=78.871 | | E(HARM)=0.000 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=2.550 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 640666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12131.624 E(kin)=2613.962 temperature=176.198 | | Etotal =-14745.586 grad(E)=20.815 E(BOND)=1165.270 E(ANGL)=807.718 | | E(DIHE)=2281.217 E(IMPR)=207.640 E(VDW )=1109.131 E(ELEC)=-20342.781 | | E(HARM)=0.000 E(CDIH)=10.158 E(NCS )=0.000 E(NOE )=16.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12131.387 E(kin)=2600.776 temperature=175.309 | | Etotal =-14732.163 grad(E)=20.997 E(BOND)=1179.604 E(ANGL)=825.524 | | E(DIHE)=2277.436 E(IMPR)=208.385 E(VDW )=1131.866 E(ELEC)=-20384.637 | | E(HARM)=0.000 E(CDIH)=9.912 E(NCS )=0.000 E(NOE )=19.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.751 E(kin)=22.722 temperature=1.532 | | Etotal =23.578 grad(E)=0.227 E(BOND)=23.652 E(ANGL)=15.569 | | E(DIHE)=5.621 E(IMPR)=7.725 E(VDW )=14.098 E(ELEC)=28.306 | | E(HARM)=0.000 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=3.043 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12033.068 E(kin)=2622.157 temperature=176.750 | | Etotal =-14655.225 grad(E)=21.209 E(BOND)=1188.147 E(ANGL)=839.996 | | E(DIHE)=2276.234 E(IMPR)=215.473 E(VDW )=1118.824 E(ELEC)=-20323.542 | | E(HARM)=0.000 E(CDIH)=9.884 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.045 E(kin)=33.427 temperature=2.253 | | Etotal =106.946 grad(E)=0.337 E(BOND)=27.526 E(ANGL)=30.742 | | E(DIHE)=5.444 E(IMPR)=10.511 E(VDW )=21.847 E(ELEC)=85.108 | | E(HARM)=0.000 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=2.807 | | 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 641191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12130.249 E(kin)=2594.899 temperature=174.913 | | Etotal =-14725.148 grad(E)=21.061 E(BOND)=1167.648 E(ANGL)=817.273 | | E(DIHE)=2274.131 E(IMPR)=221.675 E(VDW )=1121.446 E(ELEC)=-20351.085 | | E(HARM)=0.000 E(CDIH)=7.266 E(NCS )=0.000 E(NOE )=16.499 | | 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)=-12142.495 E(kin)=2595.943 temperature=174.983 | | Etotal =-14738.438 grad(E)=20.969 E(BOND)=1176.581 E(ANGL)=819.535 | | E(DIHE)=2275.578 E(IMPR)=205.540 E(VDW )=1104.797 E(ELEC)=-20350.380 | | E(HARM)=0.000 E(CDIH)=11.389 E(NCS )=0.000 E(NOE )=18.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.621 E(kin)=17.904 temperature=1.207 | | Etotal =18.363 grad(E)=0.191 E(BOND)=20.657 E(ANGL)=18.953 | | E(DIHE)=6.132 E(IMPR)=7.682 E(VDW )=15.780 E(ELEC)=26.868 | | E(HARM)=0.000 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=1.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12069.544 E(kin)=2613.419 temperature=176.161 | | Etotal =-14682.963 grad(E)=21.129 E(BOND)=1184.292 E(ANGL)=833.176 | | E(DIHE)=2276.015 E(IMPR)=212.162 E(VDW )=1114.148 E(ELEC)=-20332.488 | | E(HARM)=0.000 E(CDIH)=10.386 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.376 E(kin)=31.693 temperature=2.136 | | Etotal =96.313 grad(E)=0.317 E(BOND)=26.021 E(ANGL)=29.031 | | E(DIHE)=5.691 E(IMPR)=10.735 E(VDW )=21.093 E(ELEC)=72.316 | | E(HARM)=0.000 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=2.600 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12226.974 E(kin)=2597.082 temperature=175.060 | | Etotal =-14824.056 grad(E)=21.037 E(BOND)=1140.615 E(ANGL)=829.402 | | E(DIHE)=2277.655 E(IMPR)=215.205 E(VDW )=1130.740 E(ELEC)=-20441.584 | | E(HARM)=0.000 E(CDIH)=7.428 E(NCS )=0.000 E(NOE )=16.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12185.383 E(kin)=2608.516 temperature=175.831 | | Etotal =-14793.899 grad(E)=20.908 E(BOND)=1178.768 E(ANGL)=814.915 | | E(DIHE)=2274.217 E(IMPR)=213.022 E(VDW )=1124.507 E(ELEC)=-20427.582 | | E(HARM)=0.000 E(CDIH)=9.450 E(NCS )=0.000 E(NOE )=18.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.116 E(kin)=16.073 temperature=1.083 | | Etotal =36.973 grad(E)=0.227 E(BOND)=23.325 E(ANGL)=13.612 | | E(DIHE)=5.092 E(IMPR)=4.554 E(VDW )=15.389 E(ELEC)=26.626 | | E(HARM)=0.000 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=1.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12098.504 E(kin)=2612.193 temperature=176.079 | | Etotal =-14710.697 grad(E)=21.074 E(BOND)=1182.911 E(ANGL)=828.610 | | E(DIHE)=2275.566 E(IMPR)=212.377 E(VDW )=1116.738 E(ELEC)=-20356.261 | | E(HARM)=0.000 E(CDIH)=10.152 E(NCS )=0.000 E(NOE )=19.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.783 E(kin)=28.678 temperature=1.933 | | Etotal =98.012 grad(E)=0.312 E(BOND)=25.486 E(ANGL)=27.220 | | E(DIHE)=5.602 E(IMPR)=9.579 E(VDW )=20.323 E(ELEC)=76.125 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=2.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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 4977 SELRPN: 849 atoms have been selected out of 4977 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 4977 SELRPN: 849 atoms have been selected out of 4977 SELRPN: 849 atoms have been selected out of 4977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 95 atoms have been selected out of 4977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 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= 14931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/ps] : 0.03742 0.00409 0.00780 ang. mom. [amu A/ps] :-140342.63681 59673.01012 24317.71595 kin. ener. [Kcal/mol] : 0.43959 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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)=-12534.937 E(kin)=2259.857 temperature=152.329 | | Etotal =-14794.794 grad(E)=21.177 E(BOND)=1130.790 E(ANGL)=862.456 | | E(DIHE)=2277.655 E(IMPR)=221.238 E(VDW )=1130.740 E(ELEC)=-20441.584 | | E(HARM)=0.000 E(CDIH)=7.428 E(NCS )=0.000 E(NOE )=16.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12953.690 E(kin)=2245.443 temperature=151.357 | | Etotal =-15199.133 grad(E)=19.959 E(BOND)=1082.528 E(ANGL)=727.849 | | E(DIHE)=2270.910 E(IMPR)=205.712 E(VDW )=1161.626 E(ELEC)=-20672.823 | | E(HARM)=0.000 E(CDIH)=6.803 E(NCS )=0.000 E(NOE )=18.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12782.867 E(kin)=2276.353 temperature=153.441 | | Etotal =-15059.220 grad(E)=20.290 E(BOND)=1127.219 E(ANGL)=771.884 | | E(DIHE)=2274.145 E(IMPR)=205.042 E(VDW )=1100.067 E(ELEC)=-20564.454 | | E(HARM)=0.000 E(CDIH)=8.716 E(NCS )=0.000 E(NOE )=18.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.348 E(kin)=23.624 temperature=1.592 | | Etotal =113.853 grad(E)=0.343 E(BOND)=26.718 E(ANGL)=27.746 | | E(DIHE)=4.160 E(IMPR)=8.101 E(VDW )=29.672 E(ELEC)=79.925 | | E(HARM)=0.000 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=2.040 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12996.855 E(kin)=2261.903 temperature=152.467 | | Etotal =-15258.757 grad(E)=19.355 E(BOND)=1087.313 E(ANGL)=719.734 | | E(DIHE)=2283.667 E(IMPR)=190.723 E(VDW )=1226.341 E(ELEC)=-20791.937 | | E(HARM)=0.000 E(CDIH)=6.410 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12973.477 E(kin)=2230.159 temperature=150.327 | | Etotal =-15203.636 grad(E)=19.864 E(BOND)=1115.502 E(ANGL)=751.046 | | E(DIHE)=2276.442 E(IMPR)=195.458 E(VDW )=1192.879 E(ELEC)=-20764.323 | | E(HARM)=0.000 E(CDIH)=8.730 E(NCS )=0.000 E(NOE )=20.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.165 E(kin)=12.304 temperature=0.829 | | Etotal =17.864 grad(E)=0.179 E(BOND)=18.674 E(ANGL)=16.075 | | E(DIHE)=6.657 E(IMPR)=10.082 E(VDW )=21.295 E(ELEC)=40.998 | | E(HARM)=0.000 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=1.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12878.172 E(kin)=2253.256 temperature=151.884 | | Etotal =-15131.428 grad(E)=20.077 E(BOND)=1121.360 E(ANGL)=761.465 | | E(DIHE)=2275.294 E(IMPR)=200.250 E(VDW )=1146.473 E(ELEC)=-20664.388 | | E(HARM)=0.000 E(CDIH)=8.723 E(NCS )=0.000 E(NOE )=19.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.801 E(kin)=29.803 temperature=2.009 | | Etotal =108.880 grad(E)=0.347 E(BOND)=23.782 E(ANGL)=24.954 | | E(DIHE)=5.668 E(IMPR)=10.325 E(VDW )=53.108 E(ELEC)=118.412 | | E(HARM)=0.000 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=2.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13016.669 E(kin)=2219.352 temperature=149.599 | | Etotal =-15236.021 grad(E)=19.714 E(BOND)=1121.997 E(ANGL)=754.836 | | E(DIHE)=2274.434 E(IMPR)=208.750 E(VDW )=1300.913 E(ELEC)=-20919.950 | | E(HARM)=0.000 E(CDIH)=6.548 E(NCS )=0.000 E(NOE )=16.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13017.109 E(kin)=2226.908 temperature=150.108 | | Etotal =-15244.017 grad(E)=19.760 E(BOND)=1112.085 E(ANGL)=744.298 | | E(DIHE)=2274.885 E(IMPR)=197.129 E(VDW )=1271.020 E(ELEC)=-20871.692 | | E(HARM)=0.000 E(CDIH)=8.420 E(NCS )=0.000 E(NOE )=19.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.455 E(kin)=15.950 temperature=1.075 | | Etotal =18.249 grad(E)=0.204 E(BOND)=22.113 E(ANGL)=14.417 | | E(DIHE)=4.706 E(IMPR)=8.210 E(VDW )=18.207 E(ELEC)=37.290 | | E(HARM)=0.000 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=3.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12924.484 E(kin)=2244.473 temperature=151.292 | | Etotal =-15168.958 grad(E)=19.971 E(BOND)=1118.269 E(ANGL)=755.743 | | E(DIHE)=2275.157 E(IMPR)=199.210 E(VDW )=1187.989 E(ELEC)=-20733.489 | | E(HARM)=0.000 E(CDIH)=8.622 E(NCS )=0.000 E(NOE )=19.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.152 E(kin)=28.831 temperature=1.943 | | Etotal =104.073 grad(E)=0.341 E(BOND)=23.647 E(ANGL)=23.450 | | E(DIHE)=5.370 E(IMPR)=9.783 E(VDW )=73.742 E(ELEC)=139.144 | | E(HARM)=0.000 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=2.829 | | 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 647292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13037.704 E(kin)=2210.194 temperature=148.981 | | Etotal =-15247.899 grad(E)=19.617 E(BOND)=1115.623 E(ANGL)=771.181 | | E(DIHE)=2275.035 E(IMPR)=193.597 E(VDW )=1211.620 E(ELEC)=-20843.245 | | E(HARM)=0.000 E(CDIH)=10.239 E(NCS )=0.000 E(NOE )=18.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13018.816 E(kin)=2227.801 temperature=150.168 | | Etotal =-15246.616 grad(E)=19.717 E(BOND)=1117.443 E(ANGL)=747.296 | | E(DIHE)=2274.724 E(IMPR)=202.991 E(VDW )=1277.476 E(ELEC)=-20895.951 | | E(HARM)=0.000 E(CDIH)=8.997 E(NCS )=0.000 E(NOE )=20.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.036 E(kin)=11.817 temperature=0.797 | | Etotal =15.289 grad(E)=0.158 E(BOND)=17.305 E(ANGL)=13.319 | | E(DIHE)=3.452 E(IMPR)=5.739 E(VDW )=28.913 E(ELEC)=30.767 | | E(HARM)=0.000 E(CDIH)=1.174 E(NCS )=0.000 E(NOE )=1.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12948.067 E(kin)=2240.305 temperature=151.011 | | Etotal =-15188.372 grad(E)=19.908 E(BOND)=1118.062 E(ANGL)=753.631 | | E(DIHE)=2275.049 E(IMPR)=200.155 E(VDW )=1210.361 E(ELEC)=-20774.105 | | E(HARM)=0.000 E(CDIH)=8.716 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.724 E(kin)=26.654 temperature=1.797 | | Etotal =96.502 grad(E)=0.325 E(BOND)=22.235 E(ANGL)=21.683 | | E(DIHE)=4.964 E(IMPR)=9.093 E(VDW )=76.085 E(ELEC)=140.379 | | E(HARM)=0.000 E(CDIH)=1.556 E(NCS )=0.000 E(NOE )=2.590 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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 4977 SELRPN: 849 atoms have been selected out of 4977 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 4977 SELRPN: 849 atoms have been selected out of 4977 SELRPN: 849 atoms have been selected out of 4977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 95 atoms have been selected out of 4977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 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= 14931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/ps] : -0.01461 0.01392 -0.02013 ang. mom. [amu A/ps] : -19287.80564 17410.56442 -39153.47259 kin. ener. [Kcal/mol] : 0.24159 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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)=-13344.751 E(kin)=1868.083 temperature=125.921 | | Etotal =-15212.834 grad(E)=19.805 E(BOND)=1115.623 E(ANGL)=801.656 | | E(DIHE)=2275.035 E(IMPR)=198.186 E(VDW )=1211.620 E(ELEC)=-20843.245 | | E(HARM)=0.000 E(CDIH)=10.239 E(NCS )=0.000 E(NOE )=18.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13791.148 E(kin)=1862.118 temperature=125.519 | | Etotal =-15653.266 grad(E)=18.048 E(BOND)=1018.503 E(ANGL)=675.573 | | E(DIHE)=2274.042 E(IMPR)=192.624 E(VDW )=1230.168 E(ELEC)=-21069.203 | | E(HARM)=0.000 E(CDIH)=7.085 E(NCS )=0.000 E(NOE )=17.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13627.376 E(kin)=1908.343 temperature=128.635 | | Etotal =-15535.719 grad(E)=18.330 E(BOND)=1037.321 E(ANGL)=689.016 | | E(DIHE)=2276.249 E(IMPR)=186.672 E(VDW )=1220.671 E(ELEC)=-20974.199 | | E(HARM)=0.000 E(CDIH)=8.533 E(NCS )=0.000 E(NOE )=20.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.344 E(kin)=31.648 temperature=2.133 | | Etotal =111.989 grad(E)=0.425 E(BOND)=20.476 E(ANGL)=23.711 | | E(DIHE)=4.276 E(IMPR)=8.963 E(VDW )=11.490 E(ELEC)=84.155 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=2.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13847.635 E(kin)=1859.601 temperature=125.349 | | Etotal =-15707.236 grad(E)=17.750 E(BOND)=1008.913 E(ANGL)=645.128 | | E(DIHE)=2274.742 E(IMPR)=165.495 E(VDW )=1321.603 E(ELEC)=-21156.686 | | E(HARM)=0.000 E(CDIH)=9.108 E(NCS )=0.000 E(NOE )=24.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13822.986 E(kin)=1860.944 temperature=125.440 | | Etotal =-15683.930 grad(E)=17.882 E(BOND)=1013.036 E(ANGL)=660.763 | | E(DIHE)=2273.091 E(IMPR)=176.046 E(VDW )=1287.851 E(ELEC)=-21125.019 | | E(HARM)=0.000 E(CDIH)=8.710 E(NCS )=0.000 E(NOE )=21.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.655 E(kin)=13.442 temperature=0.906 | | Etotal =18.794 grad(E)=0.195 E(BOND)=19.232 E(ANGL)=13.361 | | E(DIHE)=5.370 E(IMPR)=5.846 E(VDW )=27.864 E(ELEC)=37.761 | | E(HARM)=0.000 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=2.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13725.181 E(kin)=1884.644 temperature=127.037 | | Etotal =-15609.824 grad(E)=18.106 E(BOND)=1025.179 E(ANGL)=674.889 | | E(DIHE)=2274.670 E(IMPR)=181.359 E(VDW )=1254.261 E(ELEC)=-21049.609 | | E(HARM)=0.000 E(CDIH)=8.622 E(NCS )=0.000 E(NOE )=20.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.230 E(kin)=33.953 temperature=2.289 | | Etotal =109.265 grad(E)=0.399 E(BOND)=23.281 E(ANGL)=23.873 | | E(DIHE)=5.104 E(IMPR)=9.246 E(VDW )=39.780 E(ELEC)=99.703 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=2.550 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13879.503 E(kin)=1870.215 temperature=126.065 | | Etotal =-15749.719 grad(E)=17.563 E(BOND)=1004.117 E(ANGL)=621.188 | | E(DIHE)=2265.037 E(IMPR)=178.112 E(VDW )=1339.366 E(ELEC)=-21185.124 | | E(HARM)=0.000 E(CDIH)=7.280 E(NCS )=0.000 E(NOE )=20.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13866.860 E(kin)=1858.394 temperature=125.268 | | Etotal =-15725.254 grad(E)=17.760 E(BOND)=1010.739 E(ANGL)=649.284 | | E(DIHE)=2271.010 E(IMPR)=172.881 E(VDW )=1328.485 E(ELEC)=-21187.765 | | E(HARM)=0.000 E(CDIH)=8.382 E(NCS )=0.000 E(NOE )=21.729 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.398 E(kin)=10.715 temperature=0.722 | | Etotal =15.268 grad(E)=0.163 E(BOND)=12.686 E(ANGL)=11.929 | | E(DIHE)=2.643 E(IMPR)=6.691 E(VDW )=8.950 E(ELEC)=22.498 | | E(HARM)=0.000 E(CDIH)=1.005 E(NCS )=0.000 E(NOE )=1.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13772.407 E(kin)=1875.894 temperature=126.447 | | Etotal =-15648.301 grad(E)=17.991 E(BOND)=1020.366 E(ANGL)=666.354 | | E(DIHE)=2273.450 E(IMPR)=178.533 E(VDW )=1279.002 E(ELEC)=-21095.661 | | E(HARM)=0.000 E(CDIH)=8.542 E(NCS )=0.000 E(NOE )=21.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.640 E(kin)=30.983 temperature=2.088 | | Etotal =104.871 grad(E)=0.377 E(BOND)=21.478 E(ANGL)=23.939 | | E(DIHE)=4.762 E(IMPR)=9.375 E(VDW )=48.020 E(ELEC)=105.059 | | E(HARM)=0.000 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=2.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13896.943 E(kin)=1843.001 temperature=124.230 | | Etotal =-15739.944 grad(E)=17.890 E(BOND)=1023.777 E(ANGL)=653.154 | | E(DIHE)=2263.603 E(IMPR)=173.442 E(VDW )=1285.964 E(ELEC)=-21171.028 | | E(HARM)=0.000 E(CDIH)=10.061 E(NCS )=0.000 E(NOE )=21.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13889.162 E(kin)=1856.470 temperature=125.138 | | Etotal =-15745.633 grad(E)=17.695 E(BOND)=1012.932 E(ANGL)=652.713 | | E(DIHE)=2261.709 E(IMPR)=174.677 E(VDW )=1285.235 E(ELEC)=-21161.184 | | E(HARM)=0.000 E(CDIH)=8.582 E(NCS )=0.000 E(NOE )=19.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.890 E(kin)=12.759 temperature=0.860 | | Etotal =13.726 grad(E)=0.169 E(BOND)=11.334 E(ANGL)=12.207 | | E(DIHE)=4.357 E(IMPR)=4.395 E(VDW )=22.910 E(ELEC)=20.298 | | E(HARM)=0.000 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=1.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13801.596 E(kin)=1871.038 temperature=126.120 | | Etotal =-15672.634 grad(E)=17.917 E(BOND)=1018.507 E(ANGL)=662.944 | | E(DIHE)=2270.515 E(IMPR)=177.569 E(VDW )=1280.560 E(ELEC)=-21112.042 | | E(HARM)=0.000 E(CDIH)=8.552 E(NCS )=0.000 E(NOE )=20.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.967 E(kin)=28.834 temperature=1.944 | | Etotal =100.358 grad(E)=0.360 E(BOND)=19.709 E(ANGL)=22.404 | | E(DIHE)=6.899 E(IMPR)=8.575 E(VDW )=43.220 E(ELEC)=95.844 | | E(HARM)=0.000 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=2.211 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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 4977 SELRPN: 849 atoms have been selected out of 4977 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 4977 SELRPN: 849 atoms have been selected out of 4977 SELRPN: 849 atoms have been selected out of 4977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 95 atoms have been selected out of 4977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 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= 14931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/ps] : 0.00077 -0.02148 -0.00110 ang. mom. [amu A/ps] : 8708.15096 32034.58825 41750.99841 kin. ener. [Kcal/mol] : 0.13775 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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)=-14232.631 E(kin)=1483.403 temperature=99.991 | | Etotal =-15716.033 grad(E)=18.007 E(BOND)=1023.777 E(ANGL)=677.064 | | E(DIHE)=2263.603 E(IMPR)=173.442 E(VDW )=1285.964 E(ELEC)=-21171.028 | | E(HARM)=0.000 E(CDIH)=10.061 E(NCS )=0.000 E(NOE )=21.083 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14642.924 E(kin)=1497.688 temperature=100.954 | | Etotal =-16140.611 grad(E)=16.470 E(BOND)=937.825 E(ANGL)=564.264 | | E(DIHE)=2268.276 E(IMPR)=163.947 E(VDW )=1376.985 E(ELEC)=-21477.646 | | E(HARM)=0.000 E(CDIH)=10.043 E(NCS )=0.000 E(NOE )=15.695 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14484.886 E(kin)=1533.968 temperature=103.399 | | Etotal =-16018.853 grad(E)=16.687 E(BOND)=954.816 E(ANGL)=596.208 | | E(DIHE)=2264.432 E(IMPR)=169.187 E(VDW )=1299.053 E(ELEC)=-21328.216 | | E(HARM)=0.000 E(CDIH)=7.765 E(NCS )=0.000 E(NOE )=17.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.027 E(kin)=26.014 temperature=1.754 | | Etotal =103.803 grad(E)=0.407 E(BOND)=17.062 E(ANGL)=23.916 | | E(DIHE)=3.033 E(IMPR)=7.750 E(VDW )=41.667 E(ELEC)=96.662 | | E(HARM)=0.000 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=1.202 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14700.104 E(kin)=1482.494 temperature=99.930 | | Etotal =-16182.598 grad(E)=16.169 E(BOND)=931.724 E(ANGL)=572.173 | | E(DIHE)=2266.445 E(IMPR)=151.281 E(VDW )=1396.894 E(ELEC)=-21530.298 | | E(HARM)=0.000 E(CDIH)=9.665 E(NCS )=0.000 E(NOE )=19.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14677.444 E(kin)=1489.689 temperature=100.415 | | Etotal =-16167.133 grad(E)=16.211 E(BOND)=936.357 E(ANGL)=565.167 | | E(DIHE)=2268.179 E(IMPR)=160.069 E(VDW )=1386.014 E(ELEC)=-21509.365 | | E(HARM)=0.000 E(CDIH)=8.021 E(NCS )=0.000 E(NOE )=18.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.689 E(kin)=11.163 temperature=0.752 | | Etotal =18.146 grad(E)=0.203 E(BOND)=14.284 E(ANGL)=8.619 | | E(DIHE)=3.361 E(IMPR)=5.692 E(VDW )=8.144 E(ELEC)=17.101 | | E(HARM)=0.000 E(CDIH)=1.365 E(NCS )=0.000 E(NOE )=1.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14581.165 E(kin)=1511.828 temperature=101.907 | | Etotal =-16092.993 grad(E)=16.449 E(BOND)=945.586 E(ANGL)=580.687 | | E(DIHE)=2266.306 E(IMPR)=164.628 E(VDW )=1342.534 E(ELEC)=-21418.790 | | E(HARM)=0.000 E(CDIH)=7.893 E(NCS )=0.000 E(NOE )=18.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.233 E(kin)=29.847 temperature=2.012 | | Etotal =105.114 grad(E)=0.400 E(BOND)=18.242 E(ANGL)=23.749 | | E(DIHE)=3.709 E(IMPR)=8.186 E(VDW )=52.837 E(ELEC)=114.113 | | E(HARM)=0.000 E(CDIH)=1.393 E(NCS )=0.000 E(NOE )=1.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14716.163 E(kin)=1486.729 temperature=100.215 | | Etotal =-16202.893 grad(E)=15.996 E(BOND)=929.607 E(ANGL)=557.252 | | E(DIHE)=2265.495 E(IMPR)=153.019 E(VDW )=1367.779 E(ELEC)=-21502.363 | | E(HARM)=0.000 E(CDIH)=8.220 E(NCS )=0.000 E(NOE )=18.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14712.976 E(kin)=1485.460 temperature=100.130 | | Etotal =-16198.436 grad(E)=16.114 E(BOND)=934.610 E(ANGL)=566.694 | | E(DIHE)=2264.611 E(IMPR)=158.057 E(VDW )=1379.240 E(ELEC)=-21528.410 | | E(HARM)=0.000 E(CDIH)=7.285 E(NCS )=0.000 E(NOE )=19.477 | | 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 50 steps ----------------------- | E(kin)+E(total)=5.978 E(kin)=9.533 temperature=0.643 | | Etotal =10.035 grad(E)=0.159 E(BOND)=13.764 E(ANGL)=8.647 | | E(DIHE)=3.623 E(IMPR)=4.181 E(VDW )=20.695 E(ELEC)=19.371 | | E(HARM)=0.000 E(CDIH)=1.142 E(NCS )=0.000 E(NOE )=1.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14625.102 E(kin)=1503.039 temperature=101.315 | | Etotal =-16128.141 grad(E)=16.337 E(BOND)=941.927 E(ANGL)=576.023 | | E(DIHE)=2265.741 E(IMPR)=162.438 E(VDW )=1354.769 E(ELEC)=-21455.330 | | E(HARM)=0.000 E(CDIH)=7.690 E(NCS )=0.000 E(NOE )=18.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.207 E(kin)=27.905 temperature=1.881 | | Etotal =99.349 grad(E)=0.374 E(BOND)=17.657 E(ANGL)=21.082 | | E(DIHE)=3.766 E(IMPR)=7.752 E(VDW )=47.993 E(ELEC)=107.129 | | E(HARM)=0.000 E(CDIH)=1.345 E(NCS )=0.000 E(NOE )=1.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14700.939 E(kin)=1472.611 temperature=99.263 | | Etotal =-16173.550 grad(E)=16.243 E(BOND)=943.035 E(ANGL)=579.720 | | E(DIHE)=2255.394 E(IMPR)=162.580 E(VDW )=1364.645 E(ELEC)=-21506.648 | | E(HARM)=0.000 E(CDIH)=6.573 E(NCS )=0.000 E(NOE )=21.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14707.982 E(kin)=1481.517 temperature=99.864 | | Etotal =-16189.499 grad(E)=16.122 E(BOND)=935.110 E(ANGL)=566.812 | | E(DIHE)=2262.403 E(IMPR)=158.072 E(VDW )=1377.598 E(ELEC)=-21516.123 | | E(HARM)=0.000 E(CDIH)=7.518 E(NCS )=0.000 E(NOE )=19.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.001 E(kin)=10.010 temperature=0.675 | | Etotal =11.351 grad(E)=0.129 E(BOND)=15.546 E(ANGL)=11.750 | | E(DIHE)=2.685 E(IMPR)=4.871 E(VDW )=12.882 E(ELEC)=17.206 | | E(HARM)=0.000 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=2.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14645.822 E(kin)=1497.658 temperature=100.952 | | Etotal =-16143.480 grad(E)=16.283 E(BOND)=940.223 E(ANGL)=573.720 | | E(DIHE)=2264.906 E(IMPR)=161.346 E(VDW )=1360.476 E(ELEC)=-21470.528 | | E(HARM)=0.000 E(CDIH)=7.647 E(NCS )=0.000 E(NOE )=18.729 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.614 E(kin)=26.380 temperature=1.778 | | Etotal =90.226 grad(E)=0.343 E(BOND)=17.406 E(ANGL)=19.590 | | E(DIHE)=3.812 E(IMPR)=7.388 E(VDW )=43.206 E(ELEC)=96.821 | | E(HARM)=0.000 E(CDIH)=1.362 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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 4977 SELRPN: 849 atoms have been selected out of 4977 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 4977 SELRPN: 849 atoms have been selected out of 4977 SELRPN: 849 atoms have been selected out of 4977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 95 atoms have been selected out of 4977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 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= 14931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/ps] : -0.00985 0.00349 0.00904 ang. mom. [amu A/ps] : 2497.65467 -20348.69630 50779.79928 kin. ener. [Kcal/mol] : 0.05680 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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)=-15058.169 E(kin)=1115.381 temperature=75.184 | | Etotal =-16173.550 grad(E)=16.243 E(BOND)=943.035 E(ANGL)=579.720 | | E(DIHE)=2255.394 E(IMPR)=162.580 E(VDW )=1364.645 E(ELEC)=-21506.648 | | E(HARM)=0.000 E(CDIH)=6.573 E(NCS )=0.000 E(NOE )=21.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15460.745 E(kin)=1120.934 temperature=75.558 | | Etotal =-16581.679 grad(E)=13.948 E(BOND)=848.741 E(ANGL)=481.057 | | E(DIHE)=2255.720 E(IMPR)=136.213 E(VDW )=1389.091 E(ELEC)=-21716.785 | | E(HARM)=0.000 E(CDIH)=8.109 E(NCS )=0.000 E(NOE )=16.175 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15314.293 E(kin)=1161.253 temperature=78.276 | | Etotal =-16475.547 grad(E)=14.519 E(BOND)=870.580 E(ANGL)=506.334 | | E(DIHE)=2257.005 E(IMPR)=141.916 E(VDW )=1360.323 E(ELEC)=-21636.602 | | E(HARM)=0.000 E(CDIH)=6.724 E(NCS )=0.000 E(NOE )=18.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.106 E(kin)=29.878 temperature=2.014 | | Etotal =100.109 grad(E)=0.475 E(BOND)=20.431 E(ANGL)=23.946 | | E(DIHE)=1.742 E(IMPR)=4.879 E(VDW )=18.100 E(ELEC)=76.061 | | E(HARM)=0.000 E(CDIH)=0.875 E(NCS )=0.000 E(NOE )=1.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15511.149 E(kin)=1113.900 temperature=75.084 | | Etotal =-16625.049 grad(E)=13.888 E(BOND)=831.970 E(ANGL)=491.579 | | E(DIHE)=2257.546 E(IMPR)=133.354 E(VDW )=1490.728 E(ELEC)=-21855.369 | | E(HARM)=0.000 E(CDIH)=5.824 E(NCS )=0.000 E(NOE )=19.320 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15490.646 E(kin)=1118.654 temperature=75.404 | | Etotal =-16609.300 grad(E)=14.013 E(BOND)=853.739 E(ANGL)=484.459 | | E(DIHE)=2256.429 E(IMPR)=136.157 E(VDW )=1443.255 E(ELEC)=-21807.745 | | E(HARM)=0.000 E(CDIH)=6.021 E(NCS )=0.000 E(NOE )=18.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.385 E(kin)=12.621 temperature=0.851 | | Etotal =17.392 grad(E)=0.248 E(BOND)=15.721 E(ANGL)=10.232 | | E(DIHE)=1.137 E(IMPR)=3.871 E(VDW )=34.443 E(ELEC)=43.169 | | E(HARM)=0.000 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=0.973 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15402.470 E(kin)=1139.953 temperature=76.840 | | Etotal =-16542.423 grad(E)=14.266 E(BOND)=862.159 E(ANGL)=495.397 | | E(DIHE)=2256.717 E(IMPR)=139.037 E(VDW )=1401.789 E(ELEC)=-21722.174 | | E(HARM)=0.000 E(CDIH)=6.372 E(NCS )=0.000 E(NOE )=18.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.828 E(kin)=31.300 temperature=2.110 | | Etotal =98.156 grad(E)=0.456 E(BOND)=20.080 E(ANGL)=21.416 | | E(DIHE)=1.499 E(IMPR)=5.262 E(VDW )=49.763 E(ELEC)=105.579 | | E(HARM)=0.000 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=1.474 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 657571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15523.942 E(kin)=1116.514 temperature=75.260 | | Etotal =-16640.456 grad(E)=13.693 E(BOND)=824.922 E(ANGL)=474.963 | | E(DIHE)=2259.942 E(IMPR)=134.279 E(VDW )=1473.902 E(ELEC)=-21832.297 | | E(HARM)=0.000 E(CDIH)=7.528 E(NCS )=0.000 E(NOE )=16.305 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15518.642 E(kin)=1114.203 temperature=75.104 | | Etotal =-16632.845 grad(E)=13.909 E(BOND)=851.755 E(ANGL)=479.461 | | E(DIHE)=2258.155 E(IMPR)=132.025 E(VDW )=1469.498 E(ELEC)=-21848.023 | | E(HARM)=0.000 E(CDIH)=7.381 E(NCS )=0.000 E(NOE )=16.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.494 E(kin)=8.751 temperature=0.590 | | Etotal =9.952 grad(E)=0.172 E(BOND)=15.752 E(ANGL)=7.577 | | E(DIHE)=2.939 E(IMPR)=3.714 E(VDW )=7.088 E(ELEC)=14.001 | | E(HARM)=0.000 E(CDIH)=1.080 E(NCS )=0.000 E(NOE )=1.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15441.194 E(kin)=1131.370 temperature=76.262 | | Etotal =-16572.564 grad(E)=14.147 E(BOND)=858.691 E(ANGL)=490.085 | | E(DIHE)=2257.196 E(IMPR)=136.699 E(VDW )=1424.358 E(ELEC)=-21764.123 | | E(HARM)=0.000 E(CDIH)=6.709 E(NCS )=0.000 E(NOE )=17.821 | | 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 150 steps ----------------------- | E(kin)+E(total)=115.028 E(kin)=28.740 temperature=1.937 | | Etotal =90.956 grad(E)=0.420 E(BOND)=19.379 E(ANGL)=19.528 | | E(DIHE)=2.199 E(IMPR)=5.829 E(VDW )=51.831 E(ELEC)=104.958 | | E(HARM)=0.000 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=1.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15508.233 E(kin)=1121.675 temperature=75.608 | | Etotal =-16629.908 grad(E)=13.912 E(BOND)=826.769 E(ANGL)=489.348 | | E(DIHE)=2253.539 E(IMPR)=133.537 E(VDW )=1428.346 E(ELEC)=-21784.475 | | E(HARM)=0.000 E(CDIH)=5.813 E(NCS )=0.000 E(NOE )=17.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15511.146 E(kin)=1111.170 temperature=74.900 | | Etotal =-16622.316 grad(E)=13.924 E(BOND)=851.277 E(ANGL)=480.957 | | E(DIHE)=2254.260 E(IMPR)=133.830 E(VDW )=1456.054 E(ELEC)=-21823.458 | | E(HARM)=0.000 E(CDIH)=6.804 E(NCS )=0.000 E(NOE )=17.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.221 E(kin)=6.111 temperature=0.412 | | Etotal =5.935 grad(E)=0.115 E(BOND)=12.554 E(ANGL)=8.741 | | E(DIHE)=2.615 E(IMPR)=3.010 E(VDW )=11.666 E(ELEC)=16.831 | | E(HARM)=0.000 E(CDIH)=1.087 E(NCS )=0.000 E(NOE )=1.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15458.682 E(kin)=1126.320 temperature=75.921 | | Etotal =-16585.002 grad(E)=14.091 E(BOND)=856.838 E(ANGL)=487.803 | | E(DIHE)=2256.462 E(IMPR)=135.982 E(VDW )=1432.282 E(ELEC)=-21778.957 | | E(HARM)=0.000 E(CDIH)=6.733 E(NCS )=0.000 E(NOE )=17.855 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.142 E(kin)=26.558 temperature=1.790 | | Etotal =81.717 grad(E)=0.381 E(BOND)=18.204 E(ANGL)=17.909 | | E(DIHE)=2.637 E(IMPR)=5.412 E(VDW )=47.299 E(ELEC)=94.832 | | E(HARM)=0.000 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=1.598 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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 4977 SELRPN: 849 atoms have been selected out of 4977 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 4977 SELRPN: 849 atoms have been selected out of 4977 SELRPN: 849 atoms have been selected out of 4977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 95 atoms have been selected out of 4977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 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= 14931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/ps] : 0.00009 -0.00182 -0.01692 ang. mom. [amu A/ps] : 50933.74593 -29808.39393 -35948.18107 kin. ener. [Kcal/mol] : 0.08614 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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)=-15880.921 E(kin)=748.988 temperature=50.487 | | Etotal =-16629.908 grad(E)=13.912 E(BOND)=826.769 E(ANGL)=489.348 | | E(DIHE)=2253.539 E(IMPR)=133.537 E(VDW )=1428.346 E(ELEC)=-21784.475 | | E(HARM)=0.000 E(CDIH)=5.813 E(NCS )=0.000 E(NOE )=17.215 | | 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 659261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16267.796 E(kin)=758.649 temperature=51.138 | | Etotal =-17026.445 grad(E)=11.554 E(BOND)=744.355 E(ANGL)=397.108 | | E(DIHE)=2254.051 E(IMPR)=115.926 E(VDW )=1497.942 E(ELEC)=-22058.384 | | E(HARM)=0.000 E(CDIH)=5.815 E(NCS )=0.000 E(NOE )=16.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16128.094 E(kin)=788.831 temperature=53.172 | | Etotal =-16916.925 grad(E)=11.977 E(BOND)=776.446 E(ANGL)=410.893 | | E(DIHE)=2253.965 E(IMPR)=122.026 E(VDW )=1445.164 E(ELEC)=-21948.803 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=17.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.313 E(kin)=27.448 temperature=1.850 | | Etotal =97.264 grad(E)=0.517 E(BOND)=19.178 E(ANGL)=21.438 | | E(DIHE)=1.884 E(IMPR)=3.803 E(VDW )=26.729 E(ELEC)=86.975 | | E(HARM)=0.000 E(CDIH)=1.229 E(NCS )=0.000 E(NOE )=1.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16342.318 E(kin)=750.023 temperature=50.556 | | Etotal =-17092.342 grad(E)=11.015 E(BOND)=732.837 E(ANGL)=400.964 | | E(DIHE)=2255.117 E(IMPR)=113.237 E(VDW )=1534.095 E(ELEC)=-22151.286 | | E(HARM)=0.000 E(CDIH)=5.774 E(NCS )=0.000 E(NOE )=16.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16312.449 E(kin)=750.421 temperature=50.583 | | Etotal =-17062.869 grad(E)=11.309 E(BOND)=761.455 E(ANGL)=397.334 | | E(DIHE)=2251.593 E(IMPR)=115.275 E(VDW )=1518.936 E(ELEC)=-22130.082 | | E(HARM)=0.000 E(CDIH)=5.824 E(NCS )=0.000 E(NOE )=16.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.062 E(kin)=9.856 temperature=0.664 | | Etotal =20.821 grad(E)=0.234 E(BOND)=15.289 E(ANGL)=7.544 | | E(DIHE)=2.168 E(IMPR)=2.828 E(VDW )=14.876 E(ELEC)=38.752 | | E(HARM)=0.000 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=1.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16220.271 E(kin)=769.626 temperature=51.878 | | Etotal =-16989.897 grad(E)=11.643 E(BOND)=768.951 E(ANGL)=404.114 | | E(DIHE)=2252.779 E(IMPR)=118.651 E(VDW )=1482.050 E(ELEC)=-22039.442 | | E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=16.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.369 E(kin)=28.180 temperature=1.900 | | Etotal =101.350 grad(E)=0.522 E(BOND)=18.893 E(ANGL)=17.442 | | E(DIHE)=2.352 E(IMPR)=4.756 E(VDW )=42.760 E(ELEC)=112.910 | | E(HARM)=0.000 E(CDIH)=1.119 E(NCS )=0.000 E(NOE )=1.390 | | 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 660376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16332.548 E(kin)=751.631 temperature=50.665 | | Etotal =-17084.179 grad(E)=11.090 E(BOND)=736.399 E(ANGL)=392.566 | | E(DIHE)=2257.365 E(IMPR)=118.975 E(VDW )=1507.711 E(ELEC)=-22119.794 | | E(HARM)=0.000 E(CDIH)=6.106 E(NCS )=0.000 E(NOE )=16.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16336.611 E(kin)=740.657 temperature=49.925 | | Etotal =-17077.268 grad(E)=11.236 E(BOND)=760.240 E(ANGL)=396.223 | | E(DIHE)=2257.259 E(IMPR)=118.659 E(VDW )=1528.377 E(ELEC)=-22161.818 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=17.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.090 E(kin)=6.555 temperature=0.442 | | Etotal =8.034 grad(E)=0.163 E(BOND)=15.143 E(ANGL)=5.983 | | E(DIHE)=1.655 E(IMPR)=3.753 E(VDW )=11.805 E(ELEC)=19.201 | | E(HARM)=0.000 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=0.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16259.051 E(kin)=759.970 temperature=51.227 | | Etotal =-17019.021 grad(E)=11.507 E(BOND)=766.047 E(ANGL)=401.484 | | E(DIHE)=2254.272 E(IMPR)=118.654 E(VDW )=1497.492 E(ELEC)=-22080.234 | | E(HARM)=0.000 E(CDIH)=6.138 E(NCS )=0.000 E(NOE )=17.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.167 E(kin)=27.022 temperature=1.821 | | Etotal =92.552 grad(E)=0.477 E(BOND)=18.201 E(ANGL)=15.119 | | E(DIHE)=3.010 E(IMPR)=4.447 E(VDW )=41.742 E(ELEC)=109.316 | | E(HARM)=0.000 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=1.215 | | 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 661066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16312.498 E(kin)=726.257 temperature=48.954 | | Etotal =-17038.755 grad(E)=11.470 E(BOND)=745.096 E(ANGL)=418.385 | | E(DIHE)=2252.555 E(IMPR)=130.022 E(VDW )=1481.088 E(ELEC)=-22093.362 | | E(HARM)=0.000 E(CDIH)=7.508 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16324.306 E(kin)=738.985 temperature=49.812 | | Etotal =-17063.291 grad(E)=11.282 E(BOND)=755.380 E(ANGL)=400.807 | | E(DIHE)=2255.768 E(IMPR)=120.816 E(VDW )=1491.944 E(ELEC)=-22112.327 | | E(HARM)=0.000 E(CDIH)=6.587 E(NCS )=0.000 E(NOE )=17.734 | | 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 50 steps ----------------------- | E(kin)+E(total)=7.967 E(kin)=6.798 temperature=0.458 | | Etotal =10.819 grad(E)=0.137 E(BOND)=14.949 E(ANGL)=8.268 | | E(DIHE)=2.398 E(IMPR)=2.796 E(VDW )=6.973 E(ELEC)=15.037 | | E(HARM)=0.000 E(CDIH)=0.794 E(NCS )=0.000 E(NOE )=1.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16275.365 E(kin)=754.724 temperature=50.873 | | Etotal =-17030.088 grad(E)=11.451 E(BOND)=763.380 E(ANGL)=401.314 | | E(DIHE)=2254.646 E(IMPR)=119.194 E(VDW )=1496.105 E(ELEC)=-22088.257 | | E(HARM)=0.000 E(CDIH)=6.250 E(NCS )=0.000 E(NOE )=17.279 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.572 E(kin)=25.333 temperature=1.708 | | Etotal =82.590 grad(E)=0.430 E(BOND)=18.046 E(ANGL)=13.734 | | E(DIHE)=2.942 E(IMPR)=4.203 E(VDW )=36.396 E(ELEC)=95.980 | | E(HARM)=0.000 E(CDIH)=1.015 E(NCS )=0.000 E(NOE )=1.349 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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 4977 SELRPN: 849 atoms have been selected out of 4977 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 4977 SELRPN: 849 atoms have been selected out of 4977 SELRPN: 849 atoms have been selected out of 4977 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 SELRPN: 4977 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 SELRPN: 5 atoms have been selected out of 4977 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 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 SELRPN: 7 atoms have been selected out of 4977 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 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 SELRPN: 6 atoms have been selected out of 4977 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 95 atoms have been selected out of 4977 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 SELRPN: 102 atoms have been selected out of 4977 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4977 atoms have been selected out of 4977 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= 14931 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/ps] : -0.00718 0.00797 -0.00311 ang. mom. [amu A/ps] : 30068.82887 -7555.88291 27957.87167 kin. ener. [Kcal/mol] : 0.03706 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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)=-16665.812 E(kin)=372.943 temperature=25.139 | | Etotal =-17038.755 grad(E)=11.470 E(BOND)=745.096 E(ANGL)=418.385 | | E(DIHE)=2252.555 E(IMPR)=130.022 E(VDW )=1481.088 E(ELEC)=-22093.362 | | E(HARM)=0.000 E(CDIH)=7.508 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17072.418 E(kin)=390.600 temperature=26.329 | | Etotal =-17463.018 grad(E)=7.953 E(BOND)=660.518 E(ANGL)=330.886 | | E(DIHE)=2249.000 E(IMPR)=96.664 E(VDW )=1539.730 E(ELEC)=-22361.209 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=16.281 | | 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)=-16924.231 E(kin)=420.521 temperature=28.346 | | Etotal =-17344.752 grad(E)=8.721 E(BOND)=683.993 E(ANGL)=341.644 | | E(DIHE)=2252.176 E(IMPR)=106.694 E(VDW )=1497.859 E(ELEC)=-22249.943 | | E(HARM)=0.000 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=16.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.677 E(kin)=27.712 temperature=1.868 | | Etotal =99.327 grad(E)=0.738 E(BOND)=17.563 E(ANGL)=19.243 | | E(DIHE)=2.860 E(IMPR)=5.581 E(VDW )=21.280 E(ELEC)=83.578 | | E(HARM)=0.000 E(CDIH)=0.717 E(NCS )=0.000 E(NOE )=0.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17128.319 E(kin)=372.857 temperature=25.133 | | Etotal =-17501.176 grad(E)=7.510 E(BOND)=661.035 E(ANGL)=318.004 | | E(DIHE)=2252.818 E(IMPR)=94.579 E(VDW )=1616.036 E(ELEC)=-22463.468 | | E(HARM)=0.000 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=14.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17107.397 E(kin)=377.128 temperature=25.421 | | Etotal =-17484.525 grad(E)=7.826 E(BOND)=672.208 E(ANGL)=319.034 | | E(DIHE)=2249.225 E(IMPR)=98.869 E(VDW )=1598.476 E(ELEC)=-22444.178 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=16.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.788 E(kin)=7.817 temperature=0.527 | | Etotal =14.287 grad(E)=0.280 E(BOND)=11.830 E(ANGL)=7.083 | | E(DIHE)=1.629 E(IMPR)=2.200 E(VDW )=24.162 E(ELEC)=34.152 | | E(HARM)=0.000 E(CDIH)=0.536 E(NCS )=0.000 E(NOE )=1.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17015.814 E(kin)=398.824 temperature=26.883 | | Etotal =-17414.639 grad(E)=8.274 E(BOND)=678.101 E(ANGL)=330.339 | | E(DIHE)=2250.701 E(IMPR)=102.781 E(VDW )=1548.168 E(ELEC)=-22347.061 | | E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=16.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.093 E(kin)=29.754 temperature=2.006 | | Etotal =99.595 grad(E)=0.716 E(BOND)=16.091 E(ANGL)=18.386 | | E(DIHE)=2.756 E(IMPR)=5.771 E(VDW )=55.220 E(ELEC)=116.223 | | E(HARM)=0.000 E(CDIH)=0.718 E(NCS )=0.000 E(NOE )=1.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17123.262 E(kin)=375.994 temperature=25.344 | | Etotal =-17499.256 grad(E)=7.677 E(BOND)=651.466 E(ANGL)=311.471 | | E(DIHE)=2250.807 E(IMPR)=97.177 E(VDW )=1587.316 E(ELEC)=-22419.276 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=16.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17127.791 E(kin)=370.456 temperature=24.971 | | Etotal =-17498.246 grad(E)=7.726 E(BOND)=669.667 E(ANGL)=316.133 | | E(DIHE)=2249.437 E(IMPR)=96.727 E(VDW )=1599.162 E(ELEC)=-22450.068 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=15.661 | | 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)=2.595 E(kin)=5.214 temperature=0.351 | | Etotal =5.914 grad(E)=0.171 E(BOND)=10.194 E(ANGL)=6.504 | | E(DIHE)=2.014 E(IMPR)=1.929 E(VDW )=12.023 E(ELEC)=19.456 | | E(HARM)=0.000 E(CDIH)=0.565 E(NCS )=0.000 E(NOE )=0.905 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17053.140 E(kin)=389.368 temperature=26.246 | | Etotal =-17442.508 grad(E)=8.091 E(BOND)=675.289 E(ANGL)=325.604 | | E(DIHE)=2250.279 E(IMPR)=100.763 E(VDW )=1565.166 E(ELEC)=-22381.396 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=16.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.708 E(kin)=27.894 temperature=1.880 | | Etotal =90.431 grad(E)=0.646 E(BOND)=14.935 E(ANGL)=16.861 | | E(DIHE)=2.602 E(IMPR)=5.620 E(VDW )=51.564 E(ELEC)=107.188 | | E(HARM)=0.000 E(CDIH)=0.721 E(NCS )=0.000 E(NOE )=1.130 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 664415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17097.145 E(kin)=363.537 temperature=24.505 | | Etotal =-17460.683 grad(E)=8.077 E(BOND)=661.975 E(ANGL)=326.331 | | E(DIHE)=2248.702 E(IMPR)=98.119 E(VDW )=1567.749 E(ELEC)=-22384.680 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=15.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17114.016 E(kin)=367.562 temperature=24.776 | | Etotal =-17481.578 grad(E)=7.793 E(BOND)=669.232 E(ANGL)=316.185 | | E(DIHE)=2249.194 E(IMPR)=97.715 E(VDW )=1569.147 E(ELEC)=-22405.204 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=16.544 | | 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 50 steps ----------------------- | E(kin)+E(total)=7.596 E(kin)=3.889 temperature=0.262 | | Etotal =9.836 grad(E)=0.151 E(BOND)=7.985 E(ANGL)=5.975 | | E(DIHE)=1.196 E(IMPR)=1.757 E(VDW )=7.469 E(ELEC)=17.367 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=0.841 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17068.359 E(kin)=383.917 temperature=25.878 | | Etotal =-17452.275 grad(E)=8.017 E(BOND)=673.775 E(ANGL)=323.249 | | E(DIHE)=2250.008 E(IMPR)=100.001 E(VDW )=1566.161 E(ELEC)=-22387.348 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=16.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.684 E(kin)=26.010 temperature=1.753 | | Etotal =80.273 grad(E)=0.579 E(BOND)=13.788 E(ANGL)=15.453 | | E(DIHE)=2.378 E(IMPR)=5.119 E(VDW )=44.845 E(ELEC)=93.801 | | E(HARM)=0.000 E(CDIH)=0.742 E(NCS )=0.000 E(NOE )=1.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.03245 -8.31870 12.82351 velocity [A/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= 14931 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17460.683 grad(E)=8.077 E(BOND)=661.975 E(ANGL)=326.331 | | E(DIHE)=2248.702 E(IMPR)=98.119 E(VDW )=1567.749 E(ELEC)=-22384.680 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=15.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17468.612 grad(E)=7.784 E(BOND)=658.732 E(ANGL)=322.978 | | E(DIHE)=2248.649 E(IMPR)=97.271 E(VDW )=1567.744 E(ELEC)=-22385.082 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=15.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17526.688 grad(E)=5.409 E(BOND)=634.200 E(ANGL)=298.903 | | E(DIHE)=2248.219 E(IMPR)=92.009 E(VDW )=1567.784 E(ELEC)=-22388.694 | | E(HARM)=0.000 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=15.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17571.169 grad(E)=4.739 E(BOND)=610.524 E(ANGL)=283.474 | | E(DIHE)=2247.621 E(IMPR)=93.899 E(VDW )=1568.313 E(ELEC)=-22395.671 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=15.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17584.283 grad(E)=7.429 E(BOND)=594.815 E(ANGL)=279.689 | | E(DIHE)=2247.265 E(IMPR)=106.175 E(VDW )=1567.638 E(ELEC)=-22400.413 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=15.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17594.148 grad(E)=4.080 E(BOND)=598.854 E(ANGL)=280.404 | | E(DIHE)=2247.381 E(IMPR)=89.311 E(VDW )=1567.857 E(ELEC)=-22398.536 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=15.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17619.218 grad(E)=2.456 E(BOND)=588.866 E(ANGL)=273.321 | | E(DIHE)=2247.234 E(IMPR)=84.525 E(VDW )=1566.901 E(ELEC)=-22400.634 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=16.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17626.417 grad(E)=2.885 E(BOND)=587.011 E(ANGL)=269.666 | | E(DIHE)=2247.167 E(IMPR)=85.432 E(VDW )=1566.196 E(ELEC)=-22402.517 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=16.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17633.986 grad(E)=4.399 E(BOND)=585.919 E(ANGL)=264.505 | | E(DIHE)=2246.497 E(IMPR)=89.774 E(VDW )=1564.430 E(ELEC)=-22405.834 | | E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=16.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17636.952 grad(E)=2.696 E(BOND)=585.516 E(ANGL)=265.782 | | E(DIHE)=2246.714 E(IMPR)=84.027 E(VDW )=1565.011 E(ELEC)=-22404.682 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=16.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17648.600 grad(E)=2.144 E(BOND)=584.019 E(ANGL)=262.107 | | E(DIHE)=2246.463 E(IMPR)=82.901 E(VDW )=1563.414 E(ELEC)=-22408.237 | | E(HARM)=0.000 E(CDIH)=4.600 E(NCS )=0.000 E(NOE )=16.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17649.485 grad(E)=2.753 E(BOND)=584.219 E(ANGL)=261.200 | | E(DIHE)=2246.389 E(IMPR)=84.586 E(VDW )=1562.872 E(ELEC)=-22409.523 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=16.141 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17664.046 grad(E)=2.348 E(BOND)=585.136 E(ANGL)=257.694 | | E(DIHE)=2246.376 E(IMPR)=82.730 E(VDW )=1560.254 E(ELEC)=-22417.024 | | E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=16.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17664.439 grad(E)=2.751 E(BOND)=585.922 E(ANGL)=257.394 | | E(DIHE)=2246.384 E(IMPR)=83.738 E(VDW )=1559.794 E(ELEC)=-22418.471 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=16.187 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17673.779 grad(E)=3.321 E(BOND)=589.566 E(ANGL)=255.743 | | E(DIHE)=2245.715 E(IMPR)=86.920 E(VDW )=1556.218 E(ELEC)=-22428.692 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=16.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17675.302 grad(E)=2.299 E(BOND)=587.828 E(ANGL)=255.710 | | E(DIHE)=2245.884 E(IMPR)=83.327 E(VDW )=1557.119 E(ELEC)=-22425.916 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=16.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17686.732 grad(E)=1.697 E(BOND)=587.294 E(ANGL)=253.215 | | E(DIHE)=2245.919 E(IMPR)=81.922 E(VDW )=1554.823 E(ELEC)=-22430.685 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=16.278 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17690.682 grad(E)=2.500 E(BOND)=589.312 E(ANGL)=252.052 | | E(DIHE)=2246.021 E(IMPR)=83.881 E(VDW )=1552.722 E(ELEC)=-22435.546 | | E(HARM)=0.000 E(CDIH)=4.536 E(NCS )=0.000 E(NOE )=16.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17706.275 grad(E)=2.554 E(BOND)=587.417 E(ANGL)=248.411 | | E(DIHE)=2245.704 E(IMPR)=84.776 E(VDW )=1549.307 E(ELEC)=-22443.105 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=16.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17706.278 grad(E)=2.590 E(BOND)=587.443 E(ANGL)=248.401 | | E(DIHE)=2245.700 E(IMPR)=84.900 E(VDW )=1549.267 E(ELEC)=-22443.211 | | E(HARM)=0.000 E(CDIH)=4.685 E(NCS )=0.000 E(NOE )=16.537 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17711.074 grad(E)=4.639 E(BOND)=586.302 E(ANGL)=248.130 | | E(DIHE)=2245.814 E(IMPR)=91.414 E(VDW )=1546.744 E(ELEC)=-22450.914 | | E(HARM)=0.000 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=16.725 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17715.495 grad(E)=2.528 E(BOND)=585.492 E(ANGL)=247.642 | | E(DIHE)=2245.750 E(IMPR)=84.463 E(VDW )=1547.613 E(ELEC)=-22447.782 | | E(HARM)=0.000 E(CDIH)=4.685 E(NCS )=0.000 E(NOE )=16.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17725.045 grad(E)=1.595 E(BOND)=584.724 E(ANGL)=247.306 | | E(DIHE)=2245.799 E(IMPR)=82.528 E(VDW )=1545.897 E(ELEC)=-22452.645 | | E(HARM)=0.000 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=16.683 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17725.119 grad(E)=1.731 E(BOND)=584.903 E(ANGL)=247.385 | | E(DIHE)=2245.807 E(IMPR)=82.786 E(VDW )=1545.757 E(ELEC)=-22453.109 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=16.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17730.311 grad(E)=1.682 E(BOND)=584.221 E(ANGL)=247.570 | | E(DIHE)=2245.539 E(IMPR)=82.132 E(VDW )=1545.008 E(ELEC)=-22456.095 | | E(HARM)=0.000 E(CDIH)=4.697 E(NCS )=0.000 E(NOE )=16.617 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17730.432 grad(E)=1.957 E(BOND)=584.268 E(ANGL)=247.708 | | E(DIHE)=2245.494 E(IMPR)=82.523 E(VDW )=1544.890 E(ELEC)=-22456.625 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=16.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17736.026 grad(E)=1.765 E(BOND)=583.615 E(ANGL)=248.355 | | E(DIHE)=2245.235 E(IMPR)=81.339 E(VDW )=1544.033 E(ELEC)=-22459.811 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=16.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17736.042 grad(E)=1.860 E(BOND)=583.638 E(ANGL)=248.428 | | E(DIHE)=2245.222 E(IMPR)=81.464 E(VDW )=1543.992 E(ELEC)=-22459.988 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=16.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17742.879 grad(E)=1.497 E(BOND)=581.982 E(ANGL)=248.303 | | E(DIHE)=2245.135 E(IMPR)=80.579 E(VDW )=1543.336 E(ELEC)=-22463.260 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=16.282 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17743.842 grad(E)=2.075 E(BOND)=581.698 E(ANGL)=248.692 | | E(DIHE)=2245.105 E(IMPR)=81.633 E(VDW )=1543.073 E(ELEC)=-22465.024 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=16.195 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17749.636 grad(E)=2.200 E(BOND)=581.266 E(ANGL)=249.587 | | E(DIHE)=2244.923 E(IMPR)=82.101 E(VDW )=1542.619 E(ELEC)=-22470.885 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=15.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17750.048 grad(E)=1.697 E(BOND)=581.009 E(ANGL)=249.200 | | E(DIHE)=2244.954 E(IMPR)=81.016 E(VDW )=1542.667 E(ELEC)=-22469.689 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=16.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17755.079 grad(E)=1.143 E(BOND)=580.976 E(ANGL)=248.892 | | E(DIHE)=2244.780 E(IMPR)=80.289 E(VDW )=1542.320 E(ELEC)=-22473.017 | | E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=15.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-17755.314 grad(E)=1.376 E(BOND)=581.290 E(ANGL)=248.964 | | E(DIHE)=2244.741 E(IMPR)=80.685 E(VDW )=1542.255 E(ELEC)=-22473.907 | | E(HARM)=0.000 E(CDIH)=4.790 E(NCS )=0.000 E(NOE )=15.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17759.380 grad(E)=1.318 E(BOND)=582.002 E(ANGL)=248.513 | | E(DIHE)=2244.524 E(IMPR)=80.488 E(VDW )=1541.894 E(ELEC)=-22477.371 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=15.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17759.510 grad(E)=1.572 E(BOND)=582.331 E(ANGL)=248.533 | | E(DIHE)=2244.481 E(IMPR)=80.865 E(VDW )=1541.833 E(ELEC)=-22478.108 | | E(HARM)=0.000 E(CDIH)=4.834 E(NCS )=0.000 E(NOE )=15.721 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17762.861 grad(E)=2.090 E(BOND)=583.219 E(ANGL)=247.737 | | E(DIHE)=2244.522 E(IMPR)=81.824 E(VDW )=1541.691 E(ELEC)=-22482.197 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=15.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17763.003 grad(E)=1.720 E(BOND)=582.967 E(ANGL)=247.803 | | E(DIHE)=2244.512 E(IMPR)=81.153 E(VDW )=1541.701 E(ELEC)=-22481.515 | | E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=15.572 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17768.124 grad(E)=1.134 E(BOND)=583.372 E(ANGL)=246.995 | | E(DIHE)=2244.588 E(IMPR)=80.294 E(VDW )=1541.897 E(ELEC)=-22485.388 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=15.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17769.547 grad(E)=1.502 E(BOND)=584.706 E(ANGL)=246.909 | | E(DIHE)=2244.681 E(IMPR)=80.805 E(VDW )=1542.190 E(ELEC)=-22488.751 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=15.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-17772.901 grad(E)=2.327 E(BOND)=585.678 E(ANGL)=246.705 | | E(DIHE)=2244.424 E(IMPR)=82.474 E(VDW )=1543.277 E(ELEC)=-22495.141 | | E(HARM)=0.000 E(CDIH)=4.553 E(NCS )=0.000 E(NOE )=15.129 | | 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= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-17773.308 grad(E)=1.712 E(BOND)=585.227 E(ANGL)=246.627 | | E(DIHE)=2244.482 E(IMPR)=81.214 E(VDW )=1542.977 E(ELEC)=-22493.566 | | E(HARM)=0.000 E(CDIH)=4.565 E(NCS )=0.000 E(NOE )=15.167 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17777.784 grad(E)=1.131 E(BOND)=585.410 E(ANGL)=246.674 | | E(DIHE)=2244.290 E(IMPR)=80.307 E(VDW )=1543.873 E(ELEC)=-22498.024 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=15.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17777.953 grad(E)=1.338 E(BOND)=585.708 E(ANGL)=246.839 | | E(DIHE)=2244.250 E(IMPR)=80.526 E(VDW )=1544.113 E(ELEC)=-22499.070 | | E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=15.069 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17781.737 grad(E)=1.051 E(BOND)=584.901 E(ANGL)=246.540 | | E(DIHE)=2244.028 E(IMPR)=80.177 E(VDW )=1544.947 E(ELEC)=-22502.030 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=15.052 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17782.216 grad(E)=1.430 E(BOND)=584.887 E(ANGL)=246.626 | | E(DIHE)=2243.930 E(IMPR)=80.721 E(VDW )=1545.413 E(ELEC)=-22503.515 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=15.045 | | 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= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17785.103 grad(E)=1.850 E(BOND)=584.297 E(ANGL)=246.338 | | E(DIHE)=2243.768 E(IMPR)=81.385 E(VDW )=1547.075 E(ELEC)=-22507.746 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=15.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-17785.439 grad(E)=1.354 E(BOND)=584.221 E(ANGL)=246.281 | | E(DIHE)=2243.804 E(IMPR)=80.571 E(VDW )=1546.643 E(ELEC)=-22506.719 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=15.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17788.529 grad(E)=1.119 E(BOND)=583.625 E(ANGL)=245.677 | | E(DIHE)=2243.814 E(IMPR)=80.203 E(VDW )=1547.930 E(ELEC)=-22509.558 | | E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=15.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17788.543 grad(E)=1.197 E(BOND)=583.628 E(ANGL)=245.663 | | E(DIHE)=2243.816 E(IMPR)=80.303 E(VDW )=1548.030 E(ELEC)=-22509.765 | | E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=15.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17791.421 grad(E)=1.119 E(BOND)=583.347 E(ANGL)=245.477 | | E(DIHE)=2243.860 E(IMPR)=80.073 E(VDW )=1549.065 E(ELEC)=-22513.077 | | E(HARM)=0.000 E(CDIH)=4.697 E(NCS )=0.000 E(NOE )=15.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17791.525 grad(E)=1.349 E(BOND)=583.418 E(ANGL)=245.522 | | E(DIHE)=2243.873 E(IMPR)=80.333 E(VDW )=1549.319 E(ELEC)=-22513.839 | | E(HARM)=0.000 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=15.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17794.228 grad(E)=1.383 E(BOND)=583.191 E(ANGL)=245.721 | | E(DIHE)=2243.947 E(IMPR)=80.479 E(VDW )=1550.627 E(ELEC)=-22518.122 | | E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=15.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17794.252 grad(E)=1.259 E(BOND)=583.164 E(ANGL)=245.673 | | E(DIHE)=2243.939 E(IMPR)=80.299 E(VDW )=1550.509 E(ELEC)=-22517.756 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=15.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17797.358 grad(E)=0.927 E(BOND)=582.682 E(ANGL)=245.865 | | E(DIHE)=2243.844 E(IMPR)=79.699 E(VDW )=1551.741 E(ELEC)=-22521.131 | | E(HARM)=0.000 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=15.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17797.681 grad(E)=1.216 E(BOND)=582.779 E(ANGL)=246.153 | | E(DIHE)=2243.811 E(IMPR)=79.911 E(VDW )=1552.322 E(ELEC)=-22522.622 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=15.244 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17798.090 grad(E)=2.402 E(BOND)=583.380 E(ANGL)=246.564 | | E(DIHE)=2243.870 E(IMPR)=81.403 E(VDW )=1554.419 E(ELEC)=-22527.612 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=15.245 | | 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= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17799.389 grad(E)=1.152 E(BOND)=582.892 E(ANGL)=246.247 | | E(DIHE)=2243.837 E(IMPR)=79.591 E(VDW )=1553.416 E(ELEC)=-22525.290 | | E(HARM)=0.000 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=15.243 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17801.524 grad(E)=0.696 E(BOND)=583.197 E(ANGL)=246.010 | | E(DIHE)=2243.940 E(IMPR)=79.083 E(VDW )=1554.401 E(ELEC)=-22528.002 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=15.228 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-17801.917 grad(E)=0.870 E(BOND)=583.721 E(ANGL)=246.067 | | E(DIHE)=2244.014 E(IMPR)=79.157 E(VDW )=1555.068 E(ELEC)=-22529.767 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=15.220 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-17803.990 grad(E)=0.687 E(BOND)=584.183 E(ANGL)=245.873 | | E(DIHE)=2243.835 E(IMPR)=79.041 E(VDW )=1556.204 E(ELEC)=-22532.962 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=15.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-17804.473 grad(E)=1.014 E(BOND)=584.924 E(ANGL)=245.955 | | E(DIHE)=2243.707 E(IMPR)=79.387 E(VDW )=1557.109 E(ELEC)=-22535.414 | | E(HARM)=0.000 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=15.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17806.216 grad(E)=1.564 E(BOND)=585.845 E(ANGL)=245.623 | | E(DIHE)=2243.584 E(IMPR)=80.218 E(VDW )=1559.188 E(ELEC)=-22540.538 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=15.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-17806.412 grad(E)=1.162 E(BOND)=585.506 E(ANGL)=245.633 | | E(DIHE)=2243.610 E(IMPR)=79.611 E(VDW )=1558.672 E(ELEC)=-22539.304 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=15.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17808.657 grad(E)=0.874 E(BOND)=586.060 E(ANGL)=245.298 | | E(DIHE)=2243.707 E(IMPR)=79.370 E(VDW )=1560.351 E(ELEC)=-22543.273 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=15.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17808.715 grad(E)=1.015 E(BOND)=586.252 E(ANGL)=245.298 | | E(DIHE)=2243.728 E(IMPR)=79.521 E(VDW )=1560.676 E(ELEC)=-22544.015 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=15.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17810.598 grad(E)=0.946 E(BOND)=586.474 E(ANGL)=244.955 | | E(DIHE)=2243.840 E(IMPR)=79.303 E(VDW )=1562.335 E(ELEC)=-22547.355 | | E(HARM)=0.000 E(CDIH)=4.537 E(NCS )=0.000 E(NOE )=15.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17810.607 grad(E)=1.016 E(BOND)=586.521 E(ANGL)=244.947 | | E(DIHE)=2243.850 E(IMPR)=79.368 E(VDW )=1562.467 E(ELEC)=-22547.615 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=15.313 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17812.222 grad(E)=1.140 E(BOND)=586.557 E(ANGL)=244.698 | | E(DIHE)=2243.794 E(IMPR)=79.482 E(VDW )=1564.342 E(ELEC)=-22551.016 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=15.278 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17812.258 grad(E)=0.986 E(BOND)=586.502 E(ANGL)=244.699 | | E(DIHE)=2243.801 E(IMPR)=79.315 E(VDW )=1564.096 E(ELEC)=-22550.582 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=15.282 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17814.057 grad(E)=0.812 E(BOND)=586.154 E(ANGL)=244.537 | | E(DIHE)=2243.690 E(IMPR)=79.423 E(VDW )=1565.600 E(ELEC)=-22553.384 | | E(HARM)=0.000 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=15.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17814.103 grad(E)=0.946 E(BOND)=586.155 E(ANGL)=244.552 | | E(DIHE)=2243.672 E(IMPR)=79.608 E(VDW )=1565.890 E(ELEC)=-22553.909 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=15.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17815.632 grad(E)=1.224 E(BOND)=585.544 E(ANGL)=244.429 | | E(DIHE)=2243.696 E(IMPR)=80.144 E(VDW )=1567.662 E(ELEC)=-22556.945 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=15.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17815.647 grad(E)=1.109 E(BOND)=585.570 E(ANGL)=244.420 | | E(DIHE)=2243.693 E(IMPR)=79.995 E(VDW )=1567.496 E(ELEC)=-22556.669 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=15.230 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17817.339 grad(E)=0.758 E(BOND)=585.108 E(ANGL)=244.317 | | E(DIHE)=2243.709 E(IMPR)=79.819 E(VDW )=1569.154 E(ELEC)=-22559.196 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=15.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17817.355 grad(E)=0.829 E(BOND)=585.098 E(ANGL)=244.330 | | E(DIHE)=2243.712 E(IMPR)=79.894 E(VDW )=1569.333 E(ELEC)=-22559.461 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=15.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17818.810 grad(E)=0.612 E(BOND)=584.712 E(ANGL)=243.978 | | E(DIHE)=2243.694 E(IMPR)=79.727 E(VDW )=1570.366 E(ELEC)=-22561.007 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=15.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-17819.354 grad(E)=0.905 E(BOND)=584.615 E(ANGL)=243.817 | | E(DIHE)=2243.685 E(IMPR)=79.979 E(VDW )=1571.531 E(ELEC)=-22562.690 | | E(HARM)=0.000 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=15.150 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17819.993 grad(E)=1.652 E(BOND)=584.584 E(ANGL)=243.777 | | E(DIHE)=2243.792 E(IMPR)=80.669 E(VDW )=1573.845 E(ELEC)=-22566.328 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=15.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17820.544 grad(E)=0.913 E(BOND)=584.473 E(ANGL)=243.706 | | E(DIHE)=2243.744 E(IMPR)=79.819 E(VDW )=1572.891 E(ELEC)=-22564.857 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=15.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17822.045 grad(E)=0.613 E(BOND)=584.746 E(ANGL)=243.840 | | E(DIHE)=2243.636 E(IMPR)=79.474 E(VDW )=1574.379 E(ELEC)=-22567.762 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=15.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17822.156 grad(E)=0.765 E(BOND)=584.973 E(ANGL)=243.969 | | E(DIHE)=2243.602 E(IMPR)=79.542 E(VDW )=1574.920 E(ELEC)=-22568.792 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=15.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17823.411 grad(E)=0.770 E(BOND)=585.620 E(ANGL)=243.794 | | E(DIHE)=2243.670 E(IMPR)=79.542 E(VDW )=1576.229 E(ELEC)=-22571.909 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=15.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17823.427 grad(E)=0.861 E(BOND)=585.733 E(ANGL)=243.793 | | E(DIHE)=2243.680 E(IMPR)=79.624 E(VDW )=1576.397 E(ELEC)=-22572.299 | | E(HARM)=0.000 E(CDIH)=4.570 E(NCS )=0.000 E(NOE )=15.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17824.586 grad(E)=0.900 E(BOND)=586.733 E(ANGL)=243.553 | | E(DIHE)=2243.754 E(IMPR)=79.654 E(VDW )=1577.991 E(ELEC)=-22575.960 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=15.067 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17824.595 grad(E)=0.825 E(BOND)=586.631 E(ANGL)=243.558 | | E(DIHE)=2243.747 E(IMPR)=79.588 E(VDW )=1577.860 E(ELEC)=-22575.665 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=15.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17825.788 grad(E)=0.780 E(BOND)=587.081 E(ANGL)=243.319 | | E(DIHE)=2243.560 E(IMPR)=79.726 E(VDW )=1579.258 E(ELEC)=-22578.427 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=15.069 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17825.805 grad(E)=0.876 E(BOND)=587.170 E(ANGL)=243.307 | | E(DIHE)=2243.537 E(IMPR)=79.829 E(VDW )=1579.446 E(ELEC)=-22578.791 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=15.069 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17826.918 grad(E)=0.919 E(BOND)=587.404 E(ANGL)=243.293 | | E(DIHE)=2243.398 E(IMPR)=79.827 E(VDW )=1581.107 E(ELEC)=-22581.638 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=15.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17826.926 grad(E)=0.850 E(BOND)=587.370 E(ANGL)=243.282 | | E(DIHE)=2243.408 E(IMPR)=79.771 E(VDW )=1580.983 E(ELEC)=-22581.428 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=15.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17828.166 grad(E)=0.622 E(BOND)=587.559 E(ANGL)=243.420 | | E(DIHE)=2243.506 E(IMPR)=79.389 E(VDW )=1582.426 E(ELEC)=-22584.163 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=15.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17828.204 grad(E)=0.731 E(BOND)=587.647 E(ANGL)=243.482 | | E(DIHE)=2243.530 E(IMPR)=79.435 E(VDW )=1582.732 E(ELEC)=-22584.730 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=15.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17829.321 grad(E)=0.682 E(BOND)=587.663 E(ANGL)=243.310 | | E(DIHE)=2243.517 E(IMPR)=79.491 E(VDW )=1584.006 E(ELEC)=-22587.076 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=15.156 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17829.360 grad(E)=0.820 E(BOND)=587.723 E(ANGL)=243.307 | | E(DIHE)=2243.515 E(IMPR)=79.614 E(VDW )=1584.300 E(ELEC)=-22587.607 | | E(HARM)=0.000 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=15.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17830.114 grad(E)=1.015 E(BOND)=587.561 E(ANGL)=243.249 | | E(DIHE)=2243.392 E(IMPR)=79.869 E(VDW )=1585.902 E(ELEC)=-22589.949 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=15.195 | | 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= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17830.218 grad(E)=0.723 E(BOND)=587.549 E(ANGL)=243.235 | | E(DIHE)=2243.422 E(IMPR)=79.598 E(VDW )=1585.483 E(ELEC)=-22589.345 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=15.187 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17831.256 grad(E)=0.504 E(BOND)=587.056 E(ANGL)=243.130 | | E(DIHE)=2243.386 E(IMPR)=79.365 E(VDW )=1586.463 E(ELEC)=-22590.478 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=15.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-17831.703 grad(E)=0.691 E(BOND)=586.729 E(ANGL)=243.195 | | E(DIHE)=2243.351 E(IMPR)=79.377 E(VDW )=1587.683 E(ELEC)=-22591.849 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=15.193 | | 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= 99 ------ stepsize= 0.0004 ----------------------- | Etotal =-17833.071 grad(E)=0.782 E(BOND)=586.283 E(ANGL)=242.776 | | E(DIHE)=2243.417 E(IMPR)=79.314 E(VDW )=1589.763 E(ELEC)=-22594.388 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=15.183 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17833.071 grad(E)=0.792 E(BOND)=586.282 E(ANGL)=242.774 | | E(DIHE)=2243.418 E(IMPR)=79.321 E(VDW )=1589.792 E(ELEC)=-22594.421 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=15.183 | | 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= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-17833.927 grad(E)=1.051 E(BOND)=586.433 E(ANGL)=242.596 | | E(DIHE)=2243.371 E(IMPR)=79.463 E(VDW )=1591.993 E(ELEC)=-22597.567 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=15.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-17834.067 grad(E)=0.733 E(BOND)=586.320 E(ANGL)=242.598 | | E(DIHE)=2243.381 E(IMPR)=79.185 E(VDW )=1591.385 E(ELEC)=-22596.713 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=15.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17835.093 grad(E)=0.549 E(BOND)=586.297 E(ANGL)=242.466 | | E(DIHE)=2243.388 E(IMPR)=79.052 E(VDW )=1592.804 E(ELEC)=-22598.922 | | E(HARM)=0.000 E(CDIH)=4.664 E(NCS )=0.000 E(NOE )=15.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-17835.139 grad(E)=0.664 E(BOND)=586.350 E(ANGL)=242.469 | | E(DIHE)=2243.393 E(IMPR)=79.132 E(VDW )=1593.181 E(ELEC)=-22599.499 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=15.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17836.026 grad(E)=0.716 E(BOND)=586.571 E(ANGL)=242.299 | | E(DIHE)=2243.472 E(IMPR)=79.191 E(VDW )=1594.773 E(ELEC)=-22602.167 | | E(HARM)=0.000 E(CDIH)=4.725 E(NCS )=0.000 E(NOE )=15.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17836.027 grad(E)=0.718 E(BOND)=586.572 E(ANGL)=242.299 | | E(DIHE)=2243.472 E(IMPR)=79.193 E(VDW )=1594.777 E(ELEC)=-22602.175 | | E(HARM)=0.000 E(CDIH)=4.725 E(NCS )=0.000 E(NOE )=15.109 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17836.783 grad(E)=0.810 E(BOND)=587.010 E(ANGL)=242.152 | | E(DIHE)=2243.585 E(IMPR)=79.334 E(VDW )=1596.441 E(ELEC)=-22605.067 | | E(HARM)=0.000 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=15.025 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17836.800 grad(E)=0.700 E(BOND)=586.934 E(ANGL)=242.157 | | E(DIHE)=2243.570 E(IMPR)=79.239 E(VDW )=1596.226 E(ELEC)=-22604.696 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=15.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17837.803 grad(E)=0.480 E(BOND)=587.445 E(ANGL)=242.194 | | E(DIHE)=2243.416 E(IMPR)=79.187 E(VDW )=1597.707 E(ELEC)=-22607.412 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=14.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17837.950 grad(E)=0.637 E(BOND)=587.851 E(ANGL)=242.296 | | E(DIHE)=2243.336 E(IMPR)=79.340 E(VDW )=1598.544 E(ELEC)=-22608.922 | | E(HARM)=0.000 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=14.886 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17838.986 grad(E)=0.729 E(BOND)=588.446 E(ANGL)=242.520 | | E(DIHE)=2243.311 E(IMPR)=79.318 E(VDW )=1600.501 E(ELEC)=-22612.552 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=14.781 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17838.994 grad(E)=0.796 E(BOND)=588.528 E(ANGL)=242.557 | | E(DIHE)=2243.309 E(IMPR)=79.363 E(VDW )=1600.692 E(ELEC)=-22612.900 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=14.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17839.678 grad(E)=0.937 E(BOND)=588.990 E(ANGL)=242.910 | | E(DIHE)=2243.471 E(IMPR)=79.232 E(VDW )=1602.853 E(ELEC)=-22616.482 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=14.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-17839.770 grad(E)=0.668 E(BOND)=588.823 E(ANGL)=242.789 | | E(DIHE)=2243.428 E(IMPR)=79.087 E(VDW )=1602.295 E(ELEC)=-22615.567 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=14.709 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17840.569 grad(E)=0.498 E(BOND)=588.749 E(ANGL)=242.863 | | E(DIHE)=2243.465 E(IMPR)=78.871 E(VDW )=1603.415 E(ELEC)=-22617.260 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=14.690 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17840.771 grad(E)=0.724 E(BOND)=588.807 E(ANGL)=243.007 | | E(DIHE)=2243.499 E(IMPR)=78.920 E(VDW )=1604.341 E(ELEC)=-22618.638 | | E(HARM)=0.000 E(CDIH)=4.619 E(NCS )=0.000 E(NOE )=14.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17841.312 grad(E)=1.067 E(BOND)=588.821 E(ANGL)=243.141 | | E(DIHE)=2243.584 E(IMPR)=78.908 E(VDW )=1606.359 E(ELEC)=-22621.345 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=14.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-17841.457 grad(E)=0.695 E(BOND)=588.768 E(ANGL)=243.065 | | E(DIHE)=2243.556 E(IMPR)=78.690 E(VDW )=1605.719 E(ELEC)=-22620.495 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=14.665 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17842.279 grad(E)=0.501 E(BOND)=588.645 E(ANGL)=242.964 | | E(DIHE)=2243.665 E(IMPR)=78.493 E(VDW )=1606.880 E(ELEC)=-22622.132 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=14.665 | | 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= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17842.360 grad(E)=0.651 E(BOND)=588.661 E(ANGL)=242.964 | | E(DIHE)=2243.713 E(IMPR)=78.555 E(VDW )=1607.385 E(ELEC)=-22622.834 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=14.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-17843.180 grad(E)=0.676 E(BOND)=588.501 E(ANGL)=242.958 | | E(DIHE)=2243.739 E(IMPR)=78.650 E(VDW )=1608.868 E(ELEC)=-22625.109 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=14.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17843.181 grad(E)=0.696 E(BOND)=588.502 E(ANGL)=242.961 | | E(DIHE)=2243.740 E(IMPR)=78.666 E(VDW )=1608.911 E(ELEC)=-22625.175 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=14.686 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17844.040 grad(E)=0.630 E(BOND)=587.959 E(ANGL)=243.062 | | E(DIHE)=2243.724 E(IMPR)=78.676 E(VDW )=1610.377 E(ELEC)=-22627.122 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=14.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17844.042 grad(E)=0.661 E(BOND)=587.941 E(ANGL)=243.073 | | E(DIHE)=2243.724 E(IMPR)=78.701 E(VDW )=1610.450 E(ELEC)=-22627.218 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=14.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17844.997 grad(E)=0.488 E(BOND)=587.326 E(ANGL)=243.209 | | E(DIHE)=2243.858 E(IMPR)=78.591 E(VDW )=1611.800 E(ELEC)=-22629.153 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=14.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-17845.045 grad(E)=0.597 E(BOND)=587.213 E(ANGL)=243.287 | | E(DIHE)=2243.899 E(IMPR)=78.669 E(VDW )=1612.185 E(ELEC)=-22629.695 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=14.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17845.788 grad(E)=0.789 E(BOND)=586.898 E(ANGL)=243.278 | | E(DIHE)=2243.959 E(IMPR)=78.804 E(VDW )=1613.588 E(ELEC)=-22631.778 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=14.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17845.794 grad(E)=0.722 E(BOND)=586.908 E(ANGL)=243.269 | | E(DIHE)=2243.954 E(IMPR)=78.754 E(VDW )=1613.470 E(ELEC)=-22631.605 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=14.836 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17846.365 grad(E)=0.751 E(BOND)=587.044 E(ANGL)=243.373 | | E(DIHE)=2243.935 E(IMPR)=78.748 E(VDW )=1614.807 E(ELEC)=-22633.770 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=14.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17846.399 grad(E)=0.591 E(BOND)=586.992 E(ANGL)=243.337 | | E(DIHE)=2243.938 E(IMPR)=78.651 E(VDW )=1614.549 E(ELEC)=-22633.357 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=14.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17847.018 grad(E)=0.422 E(BOND)=587.193 E(ANGL)=243.334 | | E(DIHE)=2243.934 E(IMPR)=78.526 E(VDW )=1615.266 E(ELEC)=-22634.759 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=14.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-17847.268 grad(E)=0.596 E(BOND)=587.569 E(ANGL)=243.425 | | E(DIHE)=2243.933 E(IMPR)=78.586 E(VDW )=1616.105 E(ELEC)=-22636.374 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=14.891 | | 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= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17847.723 grad(E)=1.018 E(BOND)=588.686 E(ANGL)=243.173 | | E(DIHE)=2244.038 E(IMPR)=79.053 E(VDW )=1617.710 E(ELEC)=-22639.833 | | E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=14.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-17847.856 grad(E)=0.662 E(BOND)=588.279 E(ANGL)=243.225 | | E(DIHE)=2244.003 E(IMPR)=78.708 E(VDW )=1617.188 E(ELEC)=-22638.719 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=14.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17848.604 grad(E)=0.481 E(BOND)=588.989 E(ANGL)=242.997 | | E(DIHE)=2243.989 E(IMPR)=78.746 E(VDW )=1618.244 E(ELEC)=-22641.006 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=14.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17848.664 grad(E)=0.610 E(BOND)=589.314 E(ANGL)=242.948 | | E(DIHE)=2243.986 E(IMPR)=78.872 E(VDW )=1618.641 E(ELEC)=-22641.854 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=14.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17849.360 grad(E)=0.636 E(BOND)=589.761 E(ANGL)=243.128 | | E(DIHE)=2243.881 E(IMPR)=78.775 E(VDW )=1619.809 E(ELEC)=-22644.163 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=14.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17849.360 grad(E)=0.644 E(BOND)=589.768 E(ANGL)=243.132 | | E(DIHE)=2243.880 E(IMPR)=78.779 E(VDW )=1619.824 E(ELEC)=-22644.192 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=14.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17850.046 grad(E)=0.573 E(BOND)=589.891 E(ANGL)=243.503 | | E(DIHE)=2243.884 E(IMPR)=78.417 E(VDW )=1621.020 E(ELEC)=-22646.246 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=15.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17850.047 grad(E)=0.565 E(BOND)=589.887 E(ANGL)=243.497 | | E(DIHE)=2243.884 E(IMPR)=78.417 E(VDW )=1621.004 E(ELEC)=-22646.218 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=15.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17850.711 grad(E)=0.431 E(BOND)=589.651 E(ANGL)=243.502 | | E(DIHE)=2243.888 E(IMPR)=78.302 E(VDW )=1621.973 E(ELEC)=-22647.499 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=14.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17850.762 grad(E)=0.549 E(BOND)=589.616 E(ANGL)=243.537 | | E(DIHE)=2243.892 E(IMPR)=78.358 E(VDW )=1622.329 E(ELEC)=-22647.962 | | E(HARM)=0.000 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=14.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17851.274 grad(E)=0.828 E(BOND)=589.150 E(ANGL)=243.588 | | E(DIHE)=2243.838 E(IMPR)=78.676 E(VDW )=1623.537 E(ELEC)=-22649.474 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=14.952 | | 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= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17851.305 grad(E)=0.660 E(BOND)=589.212 E(ANGL)=243.562 | | E(DIHE)=2243.847 E(IMPR)=78.534 E(VDW )=1623.301 E(ELEC)=-22649.182 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=14.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17851.846 grad(E)=0.519 E(BOND)=588.848 E(ANGL)=243.632 | | E(DIHE)=2243.789 E(IMPR)=78.593 E(VDW )=1624.295 E(ELEC)=-22650.386 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=14.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17851.846 grad(E)=0.517 E(BOND)=588.849 E(ANGL)=243.631 | | E(DIHE)=2243.790 E(IMPR)=78.591 E(VDW )=1624.291 E(ELEC)=-22650.381 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=14.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17852.364 grad(E)=0.387 E(BOND)=588.491 E(ANGL)=243.543 | | E(DIHE)=2243.764 E(IMPR)=78.623 E(VDW )=1624.856 E(ELEC)=-22651.028 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=14.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-17852.616 grad(E)=0.577 E(BOND)=588.161 E(ANGL)=243.521 | | E(DIHE)=2243.736 E(IMPR)=78.836 E(VDW )=1625.621 E(ELEC)=-22651.889 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=14.905 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17852.881 grad(E)=1.037 E(BOND)=587.731 E(ANGL)=243.520 | | E(DIHE)=2243.716 E(IMPR)=79.227 E(VDW )=1626.920 E(ELEC)=-22653.435 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=14.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-17853.081 grad(E)=0.588 E(BOND)=587.853 E(ANGL)=243.483 | | E(DIHE)=2243.723 E(IMPR)=78.861 E(VDW )=1626.401 E(ELEC)=-22652.825 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=14.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17853.721 grad(E)=0.378 E(BOND)=587.922 E(ANGL)=243.535 | | E(DIHE)=2243.644 E(IMPR)=78.697 E(VDW )=1627.173 E(ELEC)=-22654.131 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=14.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17853.825 grad(E)=0.496 E(BOND)=588.060 E(ANGL)=243.624 | | E(DIHE)=2243.600 E(IMPR)=78.705 E(VDW )=1627.642 E(ELEC)=-22654.911 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=14.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17854.408 grad(E)=0.500 E(BOND)=588.581 E(ANGL)=243.514 | | E(DIHE)=2243.609 E(IMPR)=78.596 E(VDW )=1628.430 E(ELEC)=-22656.586 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=14.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17854.418 grad(E)=0.570 E(BOND)=588.682 E(ANGL)=243.510 | | E(DIHE)=2243.611 E(IMPR)=78.619 E(VDW )=1628.551 E(ELEC)=-22656.839 | | E(HARM)=0.000 E(CDIH)=4.532 E(NCS )=0.000 E(NOE )=14.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17854.861 grad(E)=0.638 E(BOND)=589.470 E(ANGL)=243.300 | | E(DIHE)=2243.687 E(IMPR)=78.691 E(VDW )=1629.429 E(ELEC)=-22658.879 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=14.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17854.892 grad(E)=0.496 E(BOND)=589.286 E(ANGL)=243.328 | | E(DIHE)=2243.671 E(IMPR)=78.600 E(VDW )=1629.250 E(ELEC)=-22658.468 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=14.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17855.376 grad(E)=0.384 E(BOND)=589.531 E(ANGL)=243.131 | | E(DIHE)=2243.718 E(IMPR)=78.523 E(VDW )=1629.771 E(ELEC)=-22659.490 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=14.920 | | 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= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17855.451 grad(E)=0.531 E(BOND)=589.730 E(ANGL)=243.054 | | E(DIHE)=2243.750 E(IMPR)=78.578 E(VDW )=1630.076 E(ELEC)=-22660.079 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=14.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17855.847 grad(E)=0.736 E(BOND)=590.128 E(ANGL)=242.935 | | E(DIHE)=2243.782 E(IMPR)=78.699 E(VDW )=1630.785 E(ELEC)=-22661.615 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=14.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-17855.884 grad(E)=0.557 E(BOND)=590.014 E(ANGL)=242.947 | | E(DIHE)=2243.773 E(IMPR)=78.588 E(VDW )=1630.623 E(ELEC)=-22661.268 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=14.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17856.379 grad(E)=0.442 E(BOND)=590.271 E(ANGL)=242.987 | | E(DIHE)=2243.730 E(IMPR)=78.596 E(VDW )=1631.134 E(ELEC)=-22662.534 | | E(HARM)=0.000 E(CDIH)=4.454 E(NCS )=0.000 E(NOE )=14.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17856.389 grad(E)=0.507 E(BOND)=590.331 E(ANGL)=243.004 | | E(DIHE)=2243.723 E(IMPR)=78.637 E(VDW )=1631.221 E(ELEC)=-22662.747 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=14.991 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17856.878 grad(E)=0.451 E(BOND)=590.402 E(ANGL)=243.154 | | E(DIHE)=2243.721 E(IMPR)=78.527 E(VDW )=1631.701 E(ELEC)=-22663.847 | | E(HARM)=0.000 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=15.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17856.892 grad(E)=0.532 E(BOND)=590.438 E(ANGL)=243.197 | | E(DIHE)=2243.722 E(IMPR)=78.550 E(VDW )=1631.800 E(ELEC)=-22664.069 | | E(HARM)=0.000 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=15.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17857.240 grad(E)=0.715 E(BOND)=590.160 E(ANGL)=243.291 | | E(DIHE)=2243.811 E(IMPR)=78.509 E(VDW )=1632.362 E(ELEC)=-22664.893 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=15.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-17857.276 grad(E)=0.534 E(BOND)=590.205 E(ANGL)=243.257 | | E(DIHE)=2243.790 E(IMPR)=78.437 E(VDW )=1632.228 E(ELEC)=-22664.700 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=15.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17857.796 grad(E)=0.348 E(BOND)=589.755 E(ANGL)=243.213 | | E(DIHE)=2243.809 E(IMPR)=78.371 E(VDW )=1632.625 E(ELEC)=-22665.106 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=15.054 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17857.870 grad(E)=0.451 E(BOND)=589.577 E(ANGL)=243.230 | | E(DIHE)=2243.823 E(IMPR)=78.425 E(VDW )=1632.845 E(ELEC)=-22665.324 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=15.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17858.399 grad(E)=0.399 E(BOND)=589.061 E(ANGL)=243.100 | | E(DIHE)=2243.763 E(IMPR)=78.565 E(VDW )=1633.254 E(ELEC)=-22665.679 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=15.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17858.441 grad(E)=0.519 E(BOND)=588.923 E(ANGL)=243.082 | | E(DIHE)=2243.743 E(IMPR)=78.680 E(VDW )=1633.408 E(ELEC)=-22665.808 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=15.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17858.681 grad(E)=0.833 E(BOND)=588.544 E(ANGL)=243.161 | | E(DIHE)=2243.584 E(IMPR)=79.067 E(VDW )=1633.952 E(ELEC)=-22666.513 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=15.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-17858.803 grad(E)=0.493 E(BOND)=588.649 E(ANGL)=243.111 | | E(DIHE)=2243.641 E(IMPR)=78.776 E(VDW )=1633.750 E(ELEC)=-22666.256 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=15.045 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17859.235 grad(E)=0.391 E(BOND)=588.524 E(ANGL)=243.232 | | E(DIHE)=2243.657 E(IMPR)=78.643 E(VDW )=1634.048 E(ELEC)=-22666.864 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=15.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17859.285 grad(E)=0.525 E(BOND)=588.508 E(ANGL)=243.317 | | E(DIHE)=2243.666 E(IMPR)=78.655 E(VDW )=1634.192 E(ELEC)=-22667.149 | | E(HARM)=0.000 E(CDIH)=4.505 E(NCS )=0.000 E(NOE )=15.021 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17859.601 grad(E)=0.680 E(BOND)=588.658 E(ANGL)=243.544 | | E(DIHE)=2243.768 E(IMPR)=78.556 E(VDW )=1634.569 E(ELEC)=-22668.187 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=14.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-17859.644 grad(E)=0.488 E(BOND)=588.599 E(ANGL)=243.472 | | E(DIHE)=2243.741 E(IMPR)=78.495 E(VDW )=1634.471 E(ELEC)=-22667.922 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=15.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17860.078 grad(E)=0.335 E(BOND)=588.808 E(ANGL)=243.513 | | E(DIHE)=2243.708 E(IMPR)=78.419 E(VDW )=1634.705 E(ELEC)=-22668.674 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=14.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17860.161 grad(E)=0.451 E(BOND)=589.012 E(ANGL)=243.580 | | E(DIHE)=2243.687 E(IMPR)=78.459 E(VDW )=1634.866 E(ELEC)=-22669.174 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=14.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-17860.523 grad(E)=0.569 E(BOND)=589.532 E(ANGL)=243.574 | | E(DIHE)=2243.595 E(IMPR)=78.552 E(VDW )=1635.138 E(ELEC)=-22670.261 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=14.940 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17860.534 grad(E)=0.484 E(BOND)=589.444 E(ANGL)=243.566 | | E(DIHE)=2243.608 E(IMPR)=78.502 E(VDW )=1635.098 E(ELEC)=-22670.107 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=14.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17860.898 grad(E)=0.463 E(BOND)=590.056 E(ANGL)=243.538 | | E(DIHE)=2243.558 E(IMPR)=78.571 E(VDW )=1635.371 E(ELEC)=-22671.323 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=14.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17860.898 grad(E)=0.453 E(BOND)=590.042 E(ANGL)=243.538 | | E(DIHE)=2243.559 E(IMPR)=78.565 E(VDW )=1635.365 E(ELEC)=-22671.298 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=14.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17861.304 grad(E)=0.320 E(BOND)=590.486 E(ANGL)=243.419 | | E(DIHE)=2243.569 E(IMPR)=78.585 E(VDW )=1635.566 E(ELEC)=-22672.261 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=14.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17861.347 grad(E)=0.413 E(BOND)=590.727 E(ANGL)=243.390 | | E(DIHE)=2243.575 E(IMPR)=78.661 E(VDW )=1635.660 E(ELEC)=-22672.694 | | E(HARM)=0.000 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=14.887 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-17861.724 grad(E)=0.480 E(BOND)=591.063 E(ANGL)=243.384 | | E(DIHE)=2243.530 E(IMPR)=78.663 E(VDW )=1635.808 E(ELEC)=-22673.501 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=14.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17861.724 grad(E)=0.483 E(BOND)=591.067 E(ANGL)=243.385 | | E(DIHE)=2243.530 E(IMPR)=78.664 E(VDW )=1635.810 E(ELEC)=-22673.507 | | E(HARM)=0.000 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=14.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17862.034 grad(E)=0.496 E(BOND)=591.302 E(ANGL)=243.536 | | E(DIHE)=2243.414 E(IMPR)=78.635 E(VDW )=1635.932 E(ELEC)=-22674.179 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=14.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17862.044 grad(E)=0.414 E(BOND)=591.255 E(ANGL)=243.505 | | E(DIHE)=2243.432 E(IMPR)=78.603 E(VDW )=1635.913 E(ELEC)=-22674.077 | | E(HARM)=0.000 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=14.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17862.378 grad(E)=0.315 E(BOND)=591.048 E(ANGL)=243.552 | | E(DIHE)=2243.390 E(IMPR)=78.544 E(VDW )=1635.964 E(ELEC)=-22674.205 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=14.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0002 ----------------------- | Etotal =-17862.471 grad(E)=0.458 E(BOND)=590.933 E(ANGL)=243.632 | | E(DIHE)=2243.356 E(IMPR)=78.575 E(VDW )=1636.012 E(ELEC)=-22674.313 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=14.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17862.706 grad(E)=0.680 E(BOND)=590.395 E(ANGL)=243.708 | | E(DIHE)=2243.355 E(IMPR)=78.723 E(VDW )=1636.116 E(ELEC)=-22674.338 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=14.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-17862.765 grad(E)=0.448 E(BOND)=590.539 E(ANGL)=243.671 | | E(DIHE)=2243.354 E(IMPR)=78.586 E(VDW )=1636.082 E(ELEC)=-22674.331 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=14.843 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17863.114 grad(E)=0.355 E(BOND)=590.076 E(ANGL)=243.626 | | E(DIHE)=2243.434 E(IMPR)=78.576 E(VDW )=1636.149 E(ELEC)=-22674.293 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=14.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17863.136 grad(E)=0.445 E(BOND)=589.953 E(ANGL)=243.628 | | E(DIHE)=2243.460 E(IMPR)=78.617 E(VDW )=1636.173 E(ELEC)=-22674.280 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=14.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17863.366 grad(E)=0.611 E(BOND)=589.562 E(ANGL)=243.602 | | E(DIHE)=2243.490 E(IMPR)=78.847 E(VDW )=1636.124 E(ELEC)=-22674.275 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=14.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-17863.402 grad(E)=0.432 E(BOND)=589.651 E(ANGL)=243.598 | | E(DIHE)=2243.481 E(IMPR)=78.718 E(VDW )=1636.136 E(ELEC)=-22674.277 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=14.846 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17863.733 grad(E)=0.296 E(BOND)=589.520 E(ANGL)=243.643 | | E(DIHE)=2243.389 E(IMPR)=78.783 E(VDW )=1636.046 E(ELEC)=-22674.397 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=14.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17863.770 grad(E)=0.381 E(BOND)=589.493 E(ANGL)=243.684 | | E(DIHE)=2243.348 E(IMPR)=78.870 E(VDW )=1636.007 E(ELEC)=-22674.450 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=14.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17864.116 grad(E)=0.308 E(BOND)=589.484 E(ANGL)=243.918 | | E(DIHE)=2243.355 E(IMPR)=78.627 E(VDW )=1635.894 E(ELEC)=-22674.715 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=14.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17864.134 grad(E)=0.379 E(BOND)=589.505 E(ANGL)=243.998 | | E(DIHE)=2243.358 E(IMPR)=78.597 E(VDW )=1635.864 E(ELEC)=-22674.788 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=14.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.015, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.015, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.015, #(violat.> 0.4)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.4)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.015, #(violat.> 0.3)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.3)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 123 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.506 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.206 E(NOE)= 2.115 NOEPRI: RMS diff. = 0.015, #(violat.> 0.2)= 1 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.2)= 1 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 82 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.075 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.125 E(NOE)= 0.775 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.645 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.125 E(NOE)= 0.786 ========== spectrum 1 restraint 123 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.506 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.206 E(NOE)= 2.115 ========== spectrum 1 restraint 649 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.378 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.148 E(NOE)= 1.093 ========== spectrum 1 restraint 672 ========== set-i-atoms 81 TYR HN set-j-atoms 96 ILE HA R= 4.677 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.167 E(NOE)= 1.392 ========== spectrum 1 restraint 717 ========== set-i-atoms 21 SER HA set-j-atoms 65 VAL HN R= 5.391 NOE= 0.00 (- 0.00/+ 5.25) Delta= -0.141 E(NOE)= 0.999 ========== spectrum 1 restraint 857 ========== set-i-atoms 50 TRP HD1 set-j-atoms 69 ASN HA R= 4.338 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.108 E(NOE)= 0.585 NOEPRI: RMS diff. = 0.015, #(violat.> 0.1)= 7 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.015, #(viol.> 0.1)= 7 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 7.00000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.151377E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.710 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.710315 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 36 N | 36 CA ) 1.407 1.458 -0.051 0.662 250.000 ( 56 CA | 56 C ) 1.465 1.525 -0.060 0.911 250.000 ( 56 C | 57 N ) 1.255 1.329 -0.074 1.381 250.000 ( 85 C | 86 N ) 1.278 1.329 -0.051 0.641 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189645E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 6 N | 6 CA | 6 C ) 116.256 111.140 5.116 1.994 250.000 ( 29 N | 29 CA | 29 CB ) 115.847 110.476 5.370 2.196 250.000 ( 34 N | 34 CA | 34 C ) 105.525 111.140 -5.614 2.401 250.000 ( 48 HH11| 48 NH1 | 48 HH12) 114.813 120.002 -5.189 0.410 50.000 ( 53 HH21| 53 NH2 | 53 HH22) 113.815 120.002 -6.186 0.583 50.000 ( 56 CE | 56 NZ | 56 HZ1 ) 114.874 109.469 5.404 0.445 50.000 ( 63 N | 63 CA | 63 C ) 105.182 111.140 -5.958 2.703 250.000 ( 68 N | 68 CA | 68 HA ) 99.237 108.051 -8.814 1.183 50.000 ( 68 HA | 68 CA | 68 C ) 103.693 108.991 -5.298 0.428 50.000 ( 68 CB | 68 CA | 68 C ) 116.312 110.109 6.202 2.930 250.000 ( 85 N | 85 CA | 85 C ) 104.946 111.140 -6.194 2.922 250.000 ( 88 HH11| 88 NH1 | 88 HH12) 113.695 120.002 -6.307 0.606 50.000 ( 89 N | 89 CA | 89 C ) 104.157 111.140 -6.983 3.713 250.000 ( 96 N | 96 CA | 96 HA ) 114.292 108.051 6.241 0.593 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 14 RMS deviation= 1.102 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.10231 (real) X-PLOR> evaluate ($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 ( 5 CA | 5 C | 6 N | 6 CA ) 173.534 180.000 6.466 1.274 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 174.608 180.000 5.392 0.886 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) -173.252 180.000 -6.748 1.387 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -172.780 180.000 -7.220 1.588 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -173.999 180.000 -6.001 1.097 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 173.690 180.000 6.310 1.213 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -173.568 180.000 -6.432 1.260 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 174.404 180.000 5.596 0.954 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) 174.784 180.000 5.216 0.829 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -174.164 180.000 -5.836 1.038 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.757 180.000 -5.243 0.837 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) -174.933 180.000 -5.067 0.782 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 172.313 180.000 7.687 1.800 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -173.878 180.000 -6.122 1.142 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) 174.809 180.000 5.191 0.821 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -174.898 180.000 -5.102 0.793 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 174.836 180.000 5.164 0.812 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) -171.063 180.000 -8.937 2.433 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 172.974 180.000 7.026 1.504 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -168.797 180.000 -11.203 3.823 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -173.744 180.000 -6.256 1.192 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) 173.241 180.000 6.759 1.392 100.000 0 ( 69 CA | 69 C | 70 N | 70 CA ) -174.654 180.000 -5.346 0.871 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -174.905 180.000 -5.095 0.791 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) -173.514 180.000 -6.486 1.282 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) -174.641 180.000 -5.359 0.875 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -169.099 180.000 -10.901 3.620 100.000 0 ( 81 CA | 81 C | 82 N | 82 CA ) 173.049 180.000 6.951 1.472 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 171.313 180.000 8.687 2.299 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) -171.996 180.000 -8.004 1.952 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.637 180.000 -5.363 0.876 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 172.957 180.000 7.043 1.511 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 32 RMS deviation= 1.514 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.51406 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 32.0000 (real) X-PLOR> X-PLOR> if ($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 4977 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4977 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 171077 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3479.814 grad(E)=2.682 E(BOND)=58.504 E(ANGL)=202.446 | | E(DIHE)=448.672 E(IMPR)=78.597 E(VDW )=-434.499 E(ELEC)=-3852.866 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=14.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4977 ASSFIL: file /u/volkman/at1g16640/9valid/9a/refined_input/refined_18.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= 4977 current= 0 HEAP: maximum use= 2356869 current use= 822672 X-PLOR: total CPU time= 915.4500 s X-PLOR: entry time at 10:24:09 28-Dec-04 X-PLOR: exit time at 10:39:25 28-Dec-04