XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 28-Dec-04 09:05:51 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_1.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_1.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_1.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_1.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_1.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 2528.54 COOR>REMARK E-NOE_restraints: 22.8294 COOR>REMARK E-CDIH_restraints: 1.78943 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.87337E-02 COOR>REMARK RMS-CDIH_restraints: 0.451631 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 2 14 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:57:22 created by user: COOR>ATOM 1 HA MET 1 3.057 -0.401 -1.055 1.00 0.00 COOR>ATOM 2 CB MET 1 1.360 -0.884 -2.270 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 20:33:04 $ X-PLOR>!$RCSfile: waterrefine1.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 39.903000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.282000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 25.327000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -17.771000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.714000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -40.132000 X-PLOR>evaluate ($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= 1695(MAXA= 36000) NBOND= 1713(MAXB= 36000) NTHETA= 3070(MAXT= 36000) NGRP= 110(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= 2343(MAXA= 36000) NBOND= 2145(MAXB= 36000) NTHETA= 3286(MAXT= 36000) NGRP= 326(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= 1794(MAXA= 36000) NBOND= 1779(MAXB= 36000) NTHETA= 3103(MAXT= 36000) NGRP= 143(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= 2442(MAXA= 36000) NBOND= 2211(MAXB= 36000) NTHETA= 3319(MAXT= 36000) NGRP= 359(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= 2046(MAXA= 36000) NBOND= 1947(MAXB= 36000) NTHETA= 3187(MAXT= 36000) NGRP= 227(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= 2694(MAXA= 36000) NBOND= 2379(MAXB= 36000) NTHETA= 3403(MAXT= 36000) NGRP= 443(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= 2058(MAXA= 36000) NBOND= 1955(MAXB= 36000) NTHETA= 3191(MAXT= 36000) NGRP= 231(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= 2706(MAXA= 36000) NBOND= 2387(MAXB= 36000) NTHETA= 3407(MAXT= 36000) NGRP= 447(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= 2085(MAXA= 36000) NBOND= 1973(MAXB= 36000) NTHETA= 3200(MAXT= 36000) NGRP= 240(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= 2733(MAXA= 36000) NBOND= 2405(MAXB= 36000) NTHETA= 3416(MAXT= 36000) NGRP= 456(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= 2226(MAXA= 36000) NBOND= 2067(MAXB= 36000) NTHETA= 3247(MAXT= 36000) NGRP= 287(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= 2874(MAXA= 36000) NBOND= 2499(MAXB= 36000) NTHETA= 3463(MAXT= 36000) NGRP= 503(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= 2265(MAXA= 36000) NBOND= 2093(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 300(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= 2913(MAXA= 36000) NBOND= 2525(MAXB= 36000) NTHETA= 3476(MAXT= 36000) NGRP= 516(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= 2265(MAXA= 36000) NBOND= 2093(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 300(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= 2913(MAXA= 36000) NBOND= 2525(MAXB= 36000) NTHETA= 3476(MAXT= 36000) NGRP= 516(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= 2265(MAXA= 36000) NBOND= 2093(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 300(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= 2913(MAXA= 36000) NBOND= 2525(MAXB= 36000) NTHETA= 3476(MAXT= 36000) NGRP= 516(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= 2265(MAXA= 36000) NBOND= 2093(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 300(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= 2913(MAXA= 36000) NBOND= 2525(MAXB= 36000) NTHETA= 3476(MAXT= 36000) NGRP= 516(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= 2265(MAXA= 36000) NBOND= 2093(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 300(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= 2913(MAXA= 36000) NBOND= 2525(MAXB= 36000) NTHETA= 3476(MAXT= 36000) NGRP= 516(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= 2265(MAXA= 36000) NBOND= 2093(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 300(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= 2913(MAXA= 36000) NBOND= 2525(MAXB= 36000) NTHETA= 3476(MAXT= 36000) NGRP= 516(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= 2334(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 3283(MAXT= 36000) NGRP= 323(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= 2982(MAXA= 36000) NBOND= 2571(MAXB= 36000) NTHETA= 3499(MAXT= 36000) NGRP= 539(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= 2511(MAXA= 36000) NBOND= 2257(MAXB= 36000) NTHETA= 3342(MAXT= 36000) NGRP= 382(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= 3159(MAXA= 36000) NBOND= 2689(MAXB= 36000) NTHETA= 3558(MAXT= 36000) NGRP= 598(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= 2538(MAXA= 36000) NBOND= 2275(MAXB= 36000) NTHETA= 3351(MAXT= 36000) NGRP= 391(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= 3186(MAXA= 36000) NBOND= 2707(MAXB= 36000) NTHETA= 3567(MAXT= 36000) NGRP= 607(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= 2538(MAXA= 36000) NBOND= 2275(MAXB= 36000) NTHETA= 3351(MAXT= 36000) NGRP= 391(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= 3186(MAXA= 36000) NBOND= 2707(MAXB= 36000) NTHETA= 3567(MAXT= 36000) NGRP= 607(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= 2748(MAXA= 36000) NBOND= 2415(MAXB= 36000) NTHETA= 3421(MAXT= 36000) NGRP= 461(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= 3396(MAXA= 36000) NBOND= 2847(MAXB= 36000) NTHETA= 3637(MAXT= 36000) NGRP= 677(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2838(MAXA= 36000) NBOND= 2475(MAXB= 36000) NTHETA= 3451(MAXT= 36000) NGRP= 491(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= 3486(MAXA= 36000) NBOND= 2907(MAXB= 36000) NTHETA= 3667(MAXT= 36000) NGRP= 707(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3060(MAXA= 36000) NBOND= 2623(MAXB= 36000) NTHETA= 3525(MAXT= 36000) NGRP= 565(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= 3708(MAXA= 36000) NBOND= 3055(MAXB= 36000) NTHETA= 3741(MAXT= 36000) NGRP= 781(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= 3060(MAXA= 36000) NBOND= 2623(MAXB= 36000) NTHETA= 3525(MAXT= 36000) NGRP= 565(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= 3708(MAXA= 36000) NBOND= 3055(MAXB= 36000) NTHETA= 3741(MAXT= 36000) NGRP= 781(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= 3240(MAXA= 36000) NBOND= 2743(MAXB= 36000) NTHETA= 3585(MAXT= 36000) NGRP= 625(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= 3888(MAXA= 36000) NBOND= 3175(MAXB= 36000) NTHETA= 3801(MAXT= 36000) NGRP= 841(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3420(MAXA= 36000) NBOND= 2863(MAXB= 36000) NTHETA= 3645(MAXT= 36000) NGRP= 685(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4068(MAXA= 36000) NBOND= 3295(MAXB= 36000) NTHETA= 3861(MAXT= 36000) NGRP= 901(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3603(MAXA= 36000) NBOND= 2985(MAXB= 36000) NTHETA= 3706(MAXT= 36000) NGRP= 746(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= 4251(MAXA= 36000) NBOND= 3417(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 962(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= 3603(MAXA= 36000) NBOND= 2985(MAXB= 36000) NTHETA= 3706(MAXT= 36000) NGRP= 746(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= 4251(MAXA= 36000) NBOND= 3417(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 962(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= 3603(MAXA= 36000) NBOND= 2985(MAXB= 36000) NTHETA= 3706(MAXT= 36000) NGRP= 746(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= 4251(MAXA= 36000) NBOND= 3417(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 962(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= 3633(MAXA= 36000) NBOND= 3005(MAXB= 36000) NTHETA= 3716(MAXT= 36000) NGRP= 756(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= 4281(MAXA= 36000) NBOND= 3437(MAXB= 36000) NTHETA= 3932(MAXT= 36000) NGRP= 972(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= 3633(MAXA= 36000) NBOND= 3005(MAXB= 36000) NTHETA= 3716(MAXT= 36000) NGRP= 756(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= 4281(MAXA= 36000) NBOND= 3437(MAXB= 36000) NTHETA= 3932(MAXT= 36000) NGRP= 972(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= 3633(MAXA= 36000) NBOND= 3005(MAXB= 36000) NTHETA= 3716(MAXT= 36000) NGRP= 756(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= 4281(MAXA= 36000) NBOND= 3437(MAXB= 36000) NTHETA= 3932(MAXT= 36000) NGRP= 972(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= 3678(MAXA= 36000) NBOND= 3035(MAXB= 36000) NTHETA= 3731(MAXT= 36000) NGRP= 771(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= 4326(MAXA= 36000) NBOND= 3467(MAXB= 36000) NTHETA= 3947(MAXT= 36000) NGRP= 987(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= 3915(MAXA= 36000) NBOND= 3193(MAXB= 36000) NTHETA= 3810(MAXT= 36000) NGRP= 850(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= 4563(MAXA= 36000) NBOND= 3625(MAXB= 36000) NTHETA= 4026(MAXT= 36000) NGRP= 1066(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= 3966(MAXA= 36000) NBOND= 3227(MAXB= 36000) NTHETA= 3827(MAXT= 36000) NGRP= 867(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= 4614(MAXA= 36000) NBOND= 3659(MAXB= 36000) NTHETA= 4043(MAXT= 36000) NGRP= 1083(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= 3966(MAXA= 36000) NBOND= 3227(MAXB= 36000) NTHETA= 3827(MAXT= 36000) NGRP= 867(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= 4614(MAXA= 36000) NBOND= 3659(MAXB= 36000) NTHETA= 4043(MAXT= 36000) NGRP= 1083(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= 4125(MAXA= 36000) NBOND= 3333(MAXB= 36000) NTHETA= 3880(MAXT= 36000) NGRP= 920(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= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(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= 4296(MAXA= 36000) NBOND= 3447(MAXB= 36000) NTHETA= 3937(MAXT= 36000) NGRP= 977(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= 4944(MAXA= 36000) NBOND= 3879(MAXB= 36000) NTHETA= 4153(MAXT= 36000) NGRP= 1193(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= 4446(MAXA= 36000) NBOND= 3547(MAXB= 36000) NTHETA= 3987(MAXT= 36000) NGRP= 1027(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= 5094(MAXA= 36000) NBOND= 3979(MAXB= 36000) NTHETA= 4203(MAXT= 36000) NGRP= 1243(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= 4446(MAXA= 36000) NBOND= 3547(MAXB= 36000) NTHETA= 3987(MAXT= 36000) NGRP= 1027(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= 5094(MAXA= 36000) NBOND= 3979(MAXB= 36000) NTHETA= 4203(MAXT= 36000) NGRP= 1243(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= 4506(MAXA= 36000) NBOND= 3587(MAXB= 36000) NTHETA= 4007(MAXT= 36000) NGRP= 1047(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= 5154(MAXA= 36000) NBOND= 4019(MAXB= 36000) NTHETA= 4223(MAXT= 36000) NGRP= 1263(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= 4707(MAXA= 36000) NBOND= 3721(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 1114(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= 5355(MAXA= 36000) NBOND= 4153(MAXB= 36000) NTHETA= 4290(MAXT= 36000) NGRP= 1330(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(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= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(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= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(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= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(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= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(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= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(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= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(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= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(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= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(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= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(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= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(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= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(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= 5478(MAXA= 36000) NBOND= 4235(MAXB= 36000) NTHETA= 4331(MAXT= 36000) NGRP= 1371(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= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(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= 5478(MAXA= 36000) NBOND= 4235(MAXB= 36000) NTHETA= 4331(MAXT= 36000) NGRP= 1371(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= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(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= 5478(MAXA= 36000) NBOND= 4235(MAXB= 36000) NTHETA= 4331(MAXT= 36000) NGRP= 1371(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= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(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= 5478(MAXA= 36000) NBOND= 4235(MAXB= 36000) NTHETA= 4331(MAXT= 36000) NGRP= 1371(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= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(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= 5478(MAXA= 36000) NBOND= 4235(MAXB= 36000) NTHETA= 4331(MAXT= 36000) NGRP= 1371(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= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(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= 5478(MAXA= 36000) NBOND= 4235(MAXB= 36000) NTHETA= 4331(MAXT= 36000) NGRP= 1371(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= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(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= 5478(MAXA= 36000) NBOND= 4235(MAXB= 36000) NTHETA= 4331(MAXT= 36000) NGRP= 1371(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= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(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= 5478(MAXA= 36000) NBOND= 4235(MAXB= 36000) NTHETA= 4331(MAXT= 36000) NGRP= 1371(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= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(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= 5478(MAXA= 36000) NBOND= 4235(MAXB= 36000) NTHETA= 4331(MAXT= 36000) NGRP= 1371(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= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(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= 5478(MAXA= 36000) NBOND= 4235(MAXB= 36000) NTHETA= 4331(MAXT= 36000) NGRP= 1371(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= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(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= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(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 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4830 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3153 atoms have been selected out of 4830 SELRPN: 3153 atoms have been selected out of 4830 SELRPN: 3153 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4830 SELRPN: 1677 atoms have been selected out of 4830 SELRPN: 1677 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9459 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12550 exclusions, 4287 interactions(1-4) and 8263 GB exclusions NBONDS: found 472667 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8213.763 grad(E)=25.655 E(BOND)=850.784 E(ANGL)=243.856 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=972.233 E(ELEC)=-11005.732 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8301.329 grad(E)=24.961 E(BOND)=855.827 E(ANGL)=251.221 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=963.427 E(ELEC)=-11096.901 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8415.734 grad(E)=24.744 E(BOND)=934.147 E(ANGL)=362.276 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=937.888 E(ELEC)=-11375.141 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8562.557 grad(E)=24.262 E(BOND)=1045.586 E(ANGL)=293.598 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=918.082 E(ELEC)=-11544.920 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8624.709 grad(E)=24.390 E(BOND)=1249.190 E(ANGL)=252.096 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=896.736 E(ELEC)=-11747.828 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8821.384 grad(E)=24.232 E(BOND)=1284.561 E(ANGL)=254.110 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=898.454 E(ELEC)=-11983.607 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8951.521 grad(E)=24.940 E(BOND)=1549.718 E(ANGL)=270.301 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=915.340 E(ELEC)=-12411.977 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9283.414 grad(E)=26.162 E(BOND)=1425.856 E(ANGL)=324.006 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=958.338 E(ELEC)=-12716.711 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9283.435 grad(E)=26.128 E(BOND)=1425.875 E(ANGL)=322.162 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=957.765 E(ELEC)=-12714.334 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9620.044 grad(E)=25.349 E(BOND)=1408.996 E(ANGL)=320.779 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=1008.872 E(ELEC)=-13083.788 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9621.969 grad(E)=25.173 E(BOND)=1402.018 E(ANGL)=306.496 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=1003.370 E(ELEC)=-13058.949 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9755.809 grad(E)=24.591 E(BOND)=1189.306 E(ANGL)=288.611 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=990.158 E(ELEC)=-12948.981 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9763.697 grad(E)=24.266 E(BOND)=1219.079 E(ANGL)=269.877 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=992.312 E(ELEC)=-12970.062 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9823.176 grad(E)=24.078 E(BOND)=1143.542 E(ANGL)=255.325 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=986.804 E(ELEC)=-12933.944 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9844.647 grad(E)=24.244 E(BOND)=1086.116 E(ANGL)=258.266 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=981.543 E(ELEC)=-12895.669 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-9892.995 grad(E)=24.491 E(BOND)=1024.294 E(ANGL)=344.159 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=961.575 E(ELEC)=-12948.120 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-9900.597 grad(E)=24.196 E(BOND)=1037.231 E(ANGL)=304.624 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=966.442 E(ELEC)=-12933.990 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9979.033 grad(E)=24.134 E(BOND)=1001.257 E(ANGL)=302.620 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=957.063 E(ELEC)=-12965.070 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-10069.584 grad(E)=24.581 E(BOND)=1002.131 E(ANGL)=308.190 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=944.554 E(ELEC)=-13049.555 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | 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 472877 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0009 ----------------------- | Etotal =-10237.262 grad(E)=24.904 E(BOND)=1151.264 E(ANGL)=291.381 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=916.669 E(ELEC)=-13321.673 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-10237.288 grad(E)=24.886 E(BOND)=1148.436 E(ANGL)=290.639 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=916.814 E(ELEC)=-13318.274 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10332.158 grad(E)=24.484 E(BOND)=1366.103 E(ANGL)=279.814 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=889.006 E(ELEC)=-13592.178 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-10353.970 grad(E)=24.099 E(BOND)=1277.829 E(ANGL)=256.928 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=895.528 E(ELEC)=-13509.352 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10390.138 grad(E)=24.009 E(BOND)=1238.033 E(ANGL)=257.662 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=891.858 E(ELEC)=-13502.788 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10410.327 grad(E)=24.126 E(BOND)=1204.483 E(ANGL)=266.407 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=886.810 E(ELEC)=-13493.124 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10463.153 grad(E)=24.347 E(BOND)=1118.756 E(ANGL)=283.347 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=891.044 E(ELEC)=-13481.397 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-10463.451 grad(E)=24.286 E(BOND)=1123.566 E(ANGL)=279.455 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=890.613 E(ELEC)=-13482.181 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10542.397 grad(E)=24.149 E(BOND)=1084.989 E(ANGL)=282.164 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=908.844 E(ELEC)=-13543.491 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-10564.372 grad(E)=24.307 E(BOND)=1081.130 E(ANGL)=299.013 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=932.982 E(ELEC)=-13602.594 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-10551.214 grad(E)=25.531 E(BOND)=1081.788 E(ANGL)=335.104 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=949.776 E(ELEC)=-13642.978 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-10611.601 grad(E)=24.120 E(BOND)=1073.814 E(ANGL)=270.723 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=939.947 E(ELEC)=-13621.182 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10659.243 grad(E)=24.010 E(BOND)=1096.914 E(ANGL)=265.263 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=946.418 E(ELEC)=-13692.935 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0009 ----------------------- | Etotal =-10704.647 grad(E)=24.224 E(BOND)=1209.573 E(ANGL)=276.067 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=969.458 E(ELEC)=-13884.842 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | 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 473198 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0011 ----------------------- | Etotal =-10723.745 grad(E)=24.660 E(BOND)=1364.386 E(ANGL)=293.330 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=1020.701 E(ELEC)=-14127.259 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-10756.606 grad(E)=24.146 E(BOND)=1272.922 E(ANGL)=266.282 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=992.924 E(ELEC)=-14013.830 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-10828.079 grad(E)=24.054 E(BOND)=1198.775 E(ANGL)=259.037 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=1009.924 E(ELEC)=-14020.912 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-10845.555 grad(E)=24.273 E(BOND)=1161.941 E(ANGL)=267.807 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=1026.451 E(ELEC)=-14026.851 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-10894.163 grad(E)=24.390 E(BOND)=1046.687 E(ANGL)=315.720 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=1022.516 E(ELEC)=-14004.183 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-10906.817 grad(E)=24.132 E(BOND)=1069.610 E(ANGL)=286.791 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=1023.028 E(ELEC)=-14011.343 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-10943.884 grad(E)=24.090 E(BOND)=1027.588 E(ANGL)=278.957 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=997.090 E(ELEC)=-13972.615 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | 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 | ------------------------------------------------------------------------------- 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 4830 X-PLOR> vector do (refx=x) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1900 atoms have been selected out of 4830 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4830 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4830 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4830 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4830 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4830 SELRPN: 0 atoms have been selected out of 4830 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14490 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12550 exclusions, 4287 interactions(1-4) and 8263 GB exclusions NBONDS: found 473263 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 =-10943.884 grad(E)=24.090 E(BOND)=1027.588 E(ANGL)=278.957 | | E(DIHE)=684.559 E(IMPR)=15.919 E(VDW )=997.090 E(ELEC)=-13972.615 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10967.785 grad(E)=23.712 E(BOND)=1007.311 E(ANGL)=277.993 | | E(DIHE)=684.531 E(IMPR)=15.914 E(VDW )=995.013 E(ELEC)=-13973.130 | | E(HARM)=0.000 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=22.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11166.099 grad(E)=20.430 E(BOND)=839.144 E(ANGL)=269.853 | | E(DIHE)=684.280 E(IMPR)=15.872 E(VDW )=978.219 E(ELEC)=-13977.758 | | E(HARM)=0.040 E(CDIH)=1.686 E(NCS )=0.000 E(NOE )=22.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11763.361 grad(E)=8.649 E(BOND)=368.241 E(ANGL)=240.320 | | E(DIHE)=682.653 E(IMPR)=15.760 E(VDW )=911.825 E(ELEC)=-14006.424 | | E(HARM)=1.751 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=21.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11924.949 grad(E)=5.463 E(BOND)=282.896 E(ANGL)=233.110 | | E(DIHE)=681.907 E(IMPR)=14.481 E(VDW )=878.483 E(ELEC)=-14038.762 | | E(HARM)=2.042 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=19.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-11987.288 grad(E)=7.063 E(BOND)=291.651 E(ANGL)=234.521 | | E(DIHE)=681.084 E(IMPR)=13.375 E(VDW )=844.687 E(ELEC)=-14074.970 | | E(HARM)=3.005 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=18.031 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-12083.438 grad(E)=6.006 E(BOND)=320.614 E(ANGL)=184.087 | | E(DIHE)=679.291 E(IMPR)=86.065 E(VDW )=783.485 E(ELEC)=-14158.579 | | E(HARM)=5.284 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=14.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 8 ------ stepsize= 0.0036 ----------------------- | Etotal =-4233.489 grad(E)=73.427 E(BOND)=7429.351 E(ANGL)=1478.672 | | E(DIHE)=670.896 E(IMPR)=299.019 E(VDW )=592.025 E(ELEC)=-14919.102 | | E(HARM)=126.619 E(CDIH)=85.857 E(NCS )=0.000 E(NOE )=3.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-12171.540 grad(E)=5.657 E(BOND)=337.784 E(ANGL)=164.341 | | E(DIHE)=676.948 E(IMPR)=129.998 E(VDW )=726.597 E(ELEC)=-14230.470 | | E(HARM)=9.165 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=11.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0036 ----------------------- | Etotal =-5173.783 grad(E)=70.216 E(BOND)=6752.646 E(ANGL)=1293.907 | | E(DIHE)=662.104 E(IMPR)=211.077 E(VDW )=519.549 E(ELEC)=-14860.728 | | E(HARM)=135.839 E(CDIH)=108.777 E(NCS )=0.000 E(NOE )=3.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-12298.595 grad(E)=4.559 E(BOND)=355.491 E(ANGL)=158.525 | | E(DIHE)=674.838 E(IMPR)=103.228 E(VDW )=675.437 E(ELEC)=-14292.706 | | E(HARM)=14.800 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=8.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-12302.014 grad(E)=5.446 E(BOND)=373.696 E(ANGL)=159.860 | | E(DIHE)=674.454 E(IMPR)=100.313 E(VDW )=666.656 E(ELEC)=-14304.694 | | E(HARM)=16.209 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=8.164 | | 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= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-12426.224 grad(E)=4.433 E(BOND)=352.109 E(ANGL)=169.201 | | E(DIHE)=672.015 E(IMPR)=93.176 E(VDW )=618.710 E(ELEC)=-14370.165 | | E(HARM)=28.550 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=5.690 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-12431.001 grad(E)=5.387 E(BOND)=361.122 E(ANGL)=177.383 | | E(DIHE)=671.479 E(IMPR)=93.100 E(VDW )=608.983 E(ELEC)=-14385.803 | | E(HARM)=32.222 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=5.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-12518.980 grad(E)=5.255 E(BOND)=336.606 E(ANGL)=212.534 | | E(DIHE)=667.540 E(IMPR)=89.624 E(VDW )=563.636 E(ELEC)=-14449.995 | | E(HARM)=53.852 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=3.951 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-12527.603 grad(E)=3.798 E(BOND)=320.723 E(ANGL)=200.784 | | E(DIHE)=668.408 E(IMPR)=89.384 E(VDW )=572.811 E(ELEC)=-14435.396 | | E(HARM)=48.267 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=4.167 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12579.228 grad(E)=3.356 E(BOND)=296.631 E(ANGL)=200.604 | | E(DIHE)=666.787 E(IMPR)=91.738 E(VDW )=557.806 E(ELEC)=-14455.478 | | E(HARM)=56.919 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=4.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12579.674 grad(E)=3.685 E(BOND)=297.911 E(ANGL)=201.328 | | E(DIHE)=666.624 E(IMPR)=92.044 E(VDW )=556.384 E(ELEC)=-14457.505 | | E(HARM)=57.882 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=4.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-12645.565 grad(E)=2.976 E(BOND)=269.992 E(ANGL)=190.273 | | E(DIHE)=665.161 E(IMPR)=92.753 E(VDW )=545.137 E(ELEC)=-14481.060 | | E(HARM)=66.758 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=4.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0003 ----------------------- | Etotal =-12656.057 grad(E)=4.162 E(BOND)=273.141 E(ANGL)=189.685 | | E(DIHE)=664.329 E(IMPR)=93.540 E(VDW )=539.408 E(ELEC)=-14494.791 | | E(HARM)=72.775 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=4.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12720.232 grad(E)=4.466 E(BOND)=282.168 E(ANGL)=197.296 | | E(DIHE)=661.666 E(IMPR)=92.656 E(VDW )=524.977 E(ELEC)=-14577.245 | | E(HARM)=91.021 E(CDIH)=1.600 E(NCS )=0.000 E(NOE )=5.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-12722.128 grad(E)=3.747 E(BOND)=272.935 E(ANGL)=193.817 | | E(DIHE)=662.027 E(IMPR)=92.616 E(VDW )=526.787 E(ELEC)=-14565.339 | | E(HARM)=88.064 E(CDIH)=1.508 E(NCS )=0.000 E(NOE )=5.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-12778.464 grad(E)=3.199 E(BOND)=284.402 E(ANGL)=196.839 | | E(DIHE)=660.486 E(IMPR)=94.795 E(VDW )=519.688 E(ELEC)=-14646.009 | | E(HARM)=104.412 E(CDIH)=0.753 E(NCS )=0.000 E(NOE )=6.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12778.800 grad(E)=3.440 E(BOND)=288.477 E(ANGL)=197.953 | | E(DIHE)=660.367 E(IMPR)=95.040 E(VDW )=519.218 E(ELEC)=-14652.734 | | E(HARM)=105.920 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=6.236 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12822.095 grad(E)=3.684 E(BOND)=327.356 E(ANGL)=192.835 | | E(DIHE)=659.121 E(IMPR)=96.460 E(VDW )=513.412 E(ELEC)=-14743.592 | | E(HARM)=124.904 E(CDIH)=1.034 E(NCS )=0.000 E(NOE )=6.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12822.477 grad(E)=3.364 E(BOND)=320.859 E(ANGL)=192.645 | | E(DIHE)=659.219 E(IMPR)=96.301 E(VDW )=513.809 E(ELEC)=-14735.821 | | E(HARM)=123.168 E(CDIH)=0.983 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-12869.063 grad(E)=2.912 E(BOND)=348.631 E(ANGL)=192.420 | | E(DIHE)=657.960 E(IMPR)=97.549 E(VDW )=508.087 E(ELEC)=-14822.491 | | E(HARM)=141.516 E(CDIH)=0.954 E(NCS )=0.000 E(NOE )=6.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-12869.555 grad(E)=3.210 E(BOND)=355.436 E(ANGL)=193.178 | | E(DIHE)=657.827 E(IMPR)=97.738 E(VDW )=507.581 E(ELEC)=-14832.384 | | E(HARM)=143.762 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=6.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12916.942 grad(E)=3.108 E(BOND)=353.425 E(ANGL)=192.828 | | E(DIHE)=657.137 E(IMPR)=96.178 E(VDW )=503.084 E(ELEC)=-14888.653 | | E(HARM)=161.542 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=6.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12917.241 grad(E)=3.363 E(BOND)=355.972 E(ANGL)=193.522 | | E(DIHE)=657.084 E(IMPR)=96.093 E(VDW )=502.811 E(ELEC)=-14893.496 | | E(HARM)=163.193 E(CDIH)=1.105 E(NCS )=0.000 E(NOE )=6.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-12960.276 grad(E)=3.523 E(BOND)=330.705 E(ANGL)=199.374 | | E(DIHE)=656.451 E(IMPR)=94.074 E(VDW )=502.695 E(ELEC)=-14937.181 | | E(HARM)=184.391 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=6.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-12960.717 grad(E)=3.189 E(BOND)=329.892 E(ANGL)=198.078 | | E(DIHE)=656.502 E(IMPR)=94.193 E(VDW )=502.598 E(ELEC)=-14933.202 | | E(HARM)=182.327 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=6.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-13004.998 grad(E)=2.714 E(BOND)=292.357 E(ANGL)=203.722 | | E(DIHE)=656.003 E(IMPR)=90.975 E(VDW )=506.052 E(ELEC)=-14961.484 | | E(HARM)=198.463 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=7.504 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-13005.770 grad(E)=3.094 E(BOND)=290.914 E(ANGL)=205.723 | | E(DIHE)=655.933 E(IMPR)=90.617 E(VDW )=506.710 E(ELEC)=-14965.749 | | E(HARM)=201.086 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=7.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-13044.154 grad(E)=3.366 E(BOND)=265.817 E(ANGL)=209.203 | | E(DIHE)=655.505 E(IMPR)=85.399 E(VDW )=513.842 E(ELEC)=-14998.467 | | E(HARM)=215.086 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=8.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-13044.674 grad(E)=3.000 E(BOND)=265.188 E(ANGL)=207.985 | | E(DIHE)=655.544 E(IMPR)=85.868 E(VDW )=512.998 E(ELEC)=-14995.059 | | E(HARM)=213.493 E(CDIH)=0.732 E(NCS )=0.000 E(NOE )=8.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-13078.699 grad(E)=2.984 E(BOND)=271.991 E(ANGL)=206.561 | | E(DIHE)=655.177 E(IMPR)=82.601 E(VDW )=522.414 E(ELEC)=-15052.167 | | E(HARM)=224.564 E(CDIH)=0.738 E(NCS )=0.000 E(NOE )=9.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-13078.778 grad(E)=2.841 E(BOND)=270.439 E(ANGL)=206.341 | | E(DIHE)=655.191 E(IMPR)=82.728 E(VDW )=521.947 E(ELEC)=-15049.534 | | E(HARM)=224.007 E(CDIH)=0.725 E(NCS )=0.000 E(NOE )=9.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-13114.592 grad(E)=2.443 E(BOND)=298.592 E(ANGL)=204.982 | | E(DIHE)=654.516 E(IMPR)=79.818 E(VDW )=530.605 E(ELEC)=-15129.245 | | E(HARM)=235.616 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=9.721 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-13115.664 grad(E)=2.866 E(BOND)=308.854 E(ANGL)=206.018 | | E(DIHE)=654.391 E(IMPR)=79.324 E(VDW )=532.535 E(ELEC)=-15145.691 | | E(HARM)=238.209 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=9.823 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14490 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13353.873 grad(E)=2.903 E(BOND)=308.854 E(ANGL)=206.018 | | E(DIHE)=654.391 E(IMPR)=79.324 E(VDW )=532.535 E(ELEC)=-15145.691 | | E(HARM)=0.000 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=9.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13362.486 grad(E)=2.164 E(BOND)=303.203 E(ANGL)=204.249 | | E(DIHE)=654.235 E(IMPR)=79.476 E(VDW )=532.293 E(ELEC)=-15146.464 | | E(HARM)=0.006 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=9.727 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13371.899 grad(E)=1.913 E(BOND)=300.106 E(ANGL)=200.841 | | E(DIHE)=653.836 E(IMPR)=79.900 E(VDW )=531.692 E(ELEC)=-15148.479 | | E(HARM)=0.075 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=9.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13384.490 grad(E)=1.459 E(BOND)=298.251 E(ANGL)=197.879 | | E(DIHE)=653.496 E(IMPR)=80.015 E(VDW )=531.352 E(ELEC)=-15155.351 | | E(HARM)=0.155 E(CDIH)=0.556 E(NCS )=0.000 E(NOE )=9.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-13391.860 grad(E)=2.241 E(BOND)=304.985 E(ANGL)=195.228 | | E(DIHE)=652.985 E(IMPR)=80.341 E(VDW )=530.927 E(ELEC)=-15165.995 | | E(HARM)=0.422 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=8.684 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-13417.142 grad(E)=2.019 E(BOND)=310.574 E(ANGL)=190.694 | | E(DIHE)=651.887 E(IMPR)=82.915 E(VDW )=530.656 E(ELEC)=-15193.700 | | E(HARM)=1.283 E(CDIH)=0.745 E(NCS )=0.000 E(NOE )=7.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-13418.996 grad(E)=2.619 E(BOND)=317.302 E(ANGL)=190.953 | | E(DIHE)=651.505 E(IMPR)=84.000 E(VDW )=530.682 E(ELEC)=-15203.641 | | E(HARM)=1.749 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=7.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13444.708 grad(E)=2.529 E(BOND)=320.402 E(ANGL)=196.148 | | E(DIHE)=649.982 E(IMPR)=87.271 E(VDW )=530.437 E(ELEC)=-15242.155 | | E(HARM)=4.255 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=6.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13444.778 grad(E)=2.405 E(BOND)=319.342 E(ANGL)=195.613 | | E(DIHE)=650.054 E(IMPR)=87.077 E(VDW )=530.425 E(ELEC)=-15240.251 | | E(HARM)=4.098 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=6.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-13470.257 grad(E)=2.021 E(BOND)=315.093 E(ANGL)=201.268 | | E(DIHE)=649.092 E(IMPR)=89.797 E(VDW )=532.005 E(ELEC)=-15271.249 | | E(HARM)=6.840 E(CDIH)=0.858 E(NCS )=0.000 E(NOE )=6.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-13471.039 grad(E)=2.370 E(BOND)=317.263 E(ANGL)=203.237 | | E(DIHE)=648.906 E(IMPR)=90.446 E(VDW )=532.418 E(ELEC)=-15277.610 | | E(HARM)=7.529 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=5.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13493.818 grad(E)=2.686 E(BOND)=315.187 E(ANGL)=212.820 | | E(DIHE)=648.040 E(IMPR)=93.037 E(VDW )=538.043 E(ELEC)=-15319.762 | | E(HARM)=12.253 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=5.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13494.137 grad(E)=2.388 E(BOND)=313.265 E(ANGL)=211.431 | | E(DIHE)=648.129 E(IMPR)=92.736 E(VDW )=537.408 E(ELEC)=-15315.331 | | E(HARM)=11.681 E(CDIH)=0.776 E(NCS )=0.000 E(NOE )=5.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13519.236 grad(E)=2.265 E(BOND)=307.322 E(ANGL)=215.047 | | E(DIHE)=647.323 E(IMPR)=94.356 E(VDW )=543.342 E(ELEC)=-15350.256 | | E(HARM)=17.159 E(CDIH)=0.806 E(NCS )=0.000 E(NOE )=5.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13519.436 grad(E)=2.475 E(BOND)=308.497 E(ANGL)=215.750 | | E(DIHE)=647.246 E(IMPR)=94.532 E(VDW )=543.959 E(ELEC)=-15353.682 | | E(HARM)=17.775 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=5.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13548.660 grad(E)=2.192 E(BOND)=307.738 E(ANGL)=217.732 | | E(DIHE)=646.508 E(IMPR)=94.937 E(VDW )=550.821 E(ELEC)=-15398.250 | | E(HARM)=25.417 E(CDIH)=0.806 E(NCS )=0.000 E(NOE )=5.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-13549.373 grad(E)=2.553 E(BOND)=311.006 E(ANGL)=218.944 | | E(DIHE)=646.380 E(IMPR)=95.050 E(VDW )=552.166 E(ELEC)=-15406.439 | | E(HARM)=27.021 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=5.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13580.218 grad(E)=3.039 E(BOND)=322.700 E(ANGL)=218.806 | | E(DIHE)=645.782 E(IMPR)=93.533 E(VDW )=562.486 E(ELEC)=-15469.122 | | E(HARM)=38.602 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=5.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-13580.236 grad(E)=3.113 E(BOND)=323.566 E(ANGL)=218.919 | | E(DIHE)=645.768 E(IMPR)=93.502 E(VDW )=562.755 E(ELEC)=-15470.684 | | E(HARM)=38.924 E(CDIH)=1.261 E(NCS )=0.000 E(NOE )=5.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =-13620.816 grad(E)=2.351 E(BOND)=325.562 E(ANGL)=216.999 | | E(DIHE)=645.145 E(IMPR)=92.267 E(VDW )=573.407 E(ELEC)=-15535.040 | | E(HARM)=53.390 E(CDIH)=1.453 E(NCS )=0.000 E(NOE )=6.001 | | 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= 0.0002 ----------------------- | Etotal =-13625.229 grad(E)=3.067 E(BOND)=336.927 E(ANGL)=218.435 | | E(DIHE)=644.894 E(IMPR)=91.862 E(VDW )=578.676 E(ELEC)=-15564.920 | | E(HARM)=61.045 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=6.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13665.942 grad(E)=3.327 E(BOND)=342.630 E(ANGL)=219.295 | | E(DIHE)=643.771 E(IMPR)=90.448 E(VDW )=594.506 E(ELEC)=-15650.964 | | E(HARM)=86.259 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=6.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13666.088 grad(E)=3.139 E(BOND)=340.430 E(ANGL)=218.907 | | E(DIHE)=643.829 E(IMPR)=90.499 E(VDW )=593.554 E(ELEC)=-15646.064 | | E(HARM)=84.686 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=6.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13700.460 grad(E)=3.105 E(BOND)=342.269 E(ANGL)=215.221 | | E(DIHE)=643.497 E(IMPR)=90.715 E(VDW )=610.414 E(ELEC)=-15722.140 | | E(HARM)=111.299 E(CDIH)=0.988 E(NCS )=0.000 E(NOE )=7.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-13701.317 grad(E)=2.650 E(BOND)=337.721 E(ANGL)=214.955 | | E(DIHE)=643.534 E(IMPR)=90.616 E(VDW )=608.021 E(ELEC)=-15711.773 | | E(HARM)=107.418 E(CDIH)=1.009 E(NCS )=0.000 E(NOE )=7.183 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-13731.458 grad(E)=2.191 E(BOND)=327.010 E(ANGL)=212.223 | | E(DIHE)=643.100 E(IMPR)=90.572 E(VDW )=617.266 E(ELEC)=-15755.069 | | E(HARM)=124.954 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=7.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-13732.728 grad(E)=2.668 E(BOND)=328.949 E(ANGL)=212.651 | | E(DIHE)=643.004 E(IMPR)=90.655 E(VDW )=619.711 E(ELEC)=-15766.023 | | E(HARM)=129.668 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=7.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13759.086 grad(E)=2.833 E(BOND)=322.764 E(ANGL)=213.815 | | E(DIHE)=641.901 E(IMPR)=91.482 E(VDW )=630.791 E(ELEC)=-15823.105 | | E(HARM)=153.731 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=8.270 | | 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= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-13759.804 grad(E)=2.396 E(BOND)=320.376 E(ANGL)=212.871 | | E(DIHE)=642.042 E(IMPR)=91.298 E(VDW )=629.162 E(ELEC)=-15815.051 | | E(HARM)=150.166 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=8.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13782.053 grad(E)=2.140 E(BOND)=317.720 E(ANGL)=210.939 | | E(DIHE)=641.527 E(IMPR)=91.905 E(VDW )=636.926 E(ELEC)=-15857.521 | | E(HARM)=166.883 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=8.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13782.063 grad(E)=2.185 E(BOND)=318.026 E(ANGL)=210.966 | | E(DIHE)=641.517 E(IMPR)=91.923 E(VDW )=637.099 E(ELEC)=-15858.431 | | E(HARM)=167.256 E(CDIH)=1.124 E(NCS )=0.000 E(NOE )=8.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13804.278 grad(E)=1.988 E(BOND)=317.555 E(ANGL)=211.364 | | E(DIHE)=640.725 E(IMPR)=91.077 E(VDW )=643.566 E(ELEC)=-15899.596 | | E(HARM)=181.094 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=8.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13805.151 grad(E)=2.408 E(BOND)=320.823 E(ANGL)=212.214 | | E(DIHE)=640.543 E(IMPR)=90.937 E(VDW )=645.211 E(ELEC)=-15909.594 | | E(HARM)=184.606 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=8.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13824.481 grad(E)=2.391 E(BOND)=331.464 E(ANGL)=215.115 | | E(DIHE)=638.960 E(IMPR)=90.170 E(VDW )=652.175 E(ELEC)=-15964.938 | | E(HARM)=201.949 E(CDIH)=1.815 E(NCS )=0.000 E(NOE )=8.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-13825.009 grad(E)=2.036 E(BOND)=327.484 E(ANGL)=214.184 | | E(DIHE)=639.176 E(IMPR)=90.233 E(VDW )=651.142 E(ELEC)=-15957.152 | | E(HARM)=199.413 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=8.787 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13842.918 grad(E)=1.717 E(BOND)=330.387 E(ANGL)=215.476 | | E(DIHE)=638.518 E(IMPR)=89.166 E(VDW )=654.394 E(ELEC)=-15989.759 | | E(HARM)=208.915 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=8.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-13844.248 grad(E)=2.209 E(BOND)=335.360 E(ANGL)=216.637 | | E(DIHE)=638.289 E(IMPR)=88.869 E(VDW )=655.657 E(ELEC)=-16001.433 | | E(HARM)=212.462 E(CDIH)=1.352 E(NCS )=0.000 E(NOE )=8.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13866.494 grad(E)=2.010 E(BOND)=337.904 E(ANGL)=221.620 | | E(DIHE)=637.222 E(IMPR)=88.542 E(VDW )=658.956 E(ELEC)=-16045.131 | | E(HARM)=224.865 E(CDIH)=1.341 E(NCS )=0.000 E(NOE )=8.189 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-13867.040 grad(E)=2.345 E(BOND)=341.050 E(ANGL)=223.116 | | E(DIHE)=637.030 E(IMPR)=88.538 E(VDW )=659.653 E(ELEC)=-16053.187 | | E(HARM)=227.267 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=8.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13890.401 grad(E)=2.020 E(BOND)=340.972 E(ANGL)=232.741 | | E(DIHE)=635.402 E(IMPR)=89.095 E(VDW )=660.864 E(ELEC)=-16100.474 | | E(HARM)=241.873 E(CDIH)=1.414 E(NCS )=0.000 E(NOE )=7.711 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4830 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4830 atoms have been selected out of 4830 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1900 atoms have been selected out of 4830 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.24215 3.85605 -21.08328 velocity [A/ps] : 0.00850 -0.01534 -0.00900 ang. mom. [amu A/ps] : 17790.42665 -41141.50393 -16493.77085 kin. ener. [Kcal/mol] : 0.11217 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.24215 3.85605 -21.08328 velocity [A/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)=-12732.929 E(kin)=1399.345 temperature=97.196 | | Etotal =-14132.274 grad(E)=2.100 E(BOND)=340.972 E(ANGL)=232.741 | | E(DIHE)=635.402 E(IMPR)=89.095 E(VDW )=660.864 E(ELEC)=-16100.474 | | E(HARM)=0.000 E(CDIH)=1.414 E(NCS )=0.000 E(NOE )=7.711 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11393.955 E(kin)=1282.066 temperature=89.050 | | Etotal =-12676.020 grad(E)=16.291 E(BOND)=768.329 E(ANGL)=529.357 | | E(DIHE)=638.064 E(IMPR)=107.772 E(VDW )=611.878 E(ELEC)=-15802.939 | | E(HARM)=461.348 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=8.122 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11887.158 E(kin)=1224.300 temperature=85.037 | | Etotal =-13111.457 grad(E)=13.462 E(BOND)=608.291 E(ANGL)=438.576 | | E(DIHE)=637.048 E(IMPR)=101.652 E(VDW )=674.385 E(ELEC)=-15937.871 | | E(HARM)=355.133 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=9.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=421.978 E(kin)=147.879 temperature=10.271 | | Etotal =338.195 grad(E)=2.285 E(BOND)=77.921 E(ANGL)=68.425 | | E(DIHE)=0.827 E(IMPR)=5.892 E(VDW )=39.879 E(ELEC)=100.700 | | E(HARM)=158.810 E(CDIH)=0.475 E(NCS )=0.000 E(NOE )=1.003 | | 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 475725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11584.938 E(kin)=1445.030 temperature=100.369 | | Etotal =-13029.968 grad(E)=15.598 E(BOND)=609.096 E(ANGL)=533.838 | | E(DIHE)=644.373 E(IMPR)=109.771 E(VDW )=749.907 E(ELEC)=-16152.426 | | E(HARM)=460.961 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=12.336 | | 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)=-11465.191 E(kin)=1477.174 temperature=102.601 | | Etotal =-12942.365 grad(E)=14.680 E(BOND)=648.227 E(ANGL)=500.370 | | E(DIHE)=641.013 E(IMPR)=113.355 E(VDW )=679.178 E(ELEC)=-16032.706 | | E(HARM)=495.439 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=10.188 | | 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)=64.940 E(kin)=97.512 temperature=6.773 | | Etotal =116.950 grad(E)=1.427 E(BOND)=69.152 E(ANGL)=48.646 | | E(DIHE)=1.483 E(IMPR)=4.362 E(VDW )=39.360 E(ELEC)=114.126 | | E(HARM)=28.622 E(CDIH)=0.419 E(NCS )=0.000 E(NOE )=1.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11676.174 E(kin)=1350.737 temperature=93.819 | | Etotal =-13026.911 grad(E)=14.071 E(BOND)=628.259 E(ANGL)=469.473 | | E(DIHE)=639.031 E(IMPR)=107.504 E(VDW )=676.782 E(ELEC)=-15985.288 | | E(HARM)=425.286 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=9.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=368.314 E(kin)=177.974 temperature=12.362 | | Etotal =266.786 grad(E)=2.000 E(BOND)=76.325 E(ANGL)=66.924 | | E(DIHE)=2.318 E(IMPR)=7.817 E(VDW )=39.693 E(ELEC)=117.605 | | E(HARM)=133.946 E(CDIH)=0.519 E(NCS )=0.000 E(NOE )=1.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11583.261 E(kin)=1504.655 temperature=104.510 | | Etotal =-13087.916 grad(E)=13.625 E(BOND)=623.372 E(ANGL)=455.446 | | E(DIHE)=647.875 E(IMPR)=116.859 E(VDW )=646.751 E(ELEC)=-16032.874 | | E(HARM)=440.293 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=11.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11600.745 E(kin)=1441.023 temperature=100.090 | | Etotal =-13041.768 grad(E)=14.266 E(BOND)=632.717 E(ANGL)=490.555 | | E(DIHE)=644.204 E(IMPR)=110.790 E(VDW )=686.004 E(ELEC)=-16055.005 | | E(HARM)=436.355 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=9.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.102 E(kin)=80.241 temperature=5.573 | | Etotal =77.499 grad(E)=1.217 E(BOND)=57.874 E(ANGL)=33.075 | | E(DIHE)=1.819 E(IMPR)=2.952 E(VDW )=40.085 E(ELEC)=52.754 | | E(HARM)=8.353 E(CDIH)=1.187 E(NCS )=0.000 E(NOE )=1.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11651.031 E(kin)=1380.832 temperature=95.910 | | Etotal =-13031.863 grad(E)=14.136 E(BOND)=629.745 E(ANGL)=476.501 | | E(DIHE)=640.755 E(IMPR)=108.599 E(VDW )=679.856 E(ELEC)=-16008.527 | | E(HARM)=428.976 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=9.729 | | 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 150 steps ----------------------- | E(kin)+E(total)=302.948 E(kin)=158.348 temperature=10.999 | | Etotal =222.488 grad(E)=1.780 E(BOND)=70.743 E(ANGL)=58.731 | | E(DIHE)=3.261 E(IMPR)=6.786 E(VDW )=40.061 E(ELEC)=105.964 | | E(HARM)=109.597 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=1.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11617.309 E(kin)=1392.384 temperature=96.712 | | Etotal =-13009.694 grad(E)=14.850 E(BOND)=677.096 E(ANGL)=484.203 | | E(DIHE)=644.681 E(IMPR)=109.181 E(VDW )=681.739 E(ELEC)=-16046.741 | | E(HARM)=423.894 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=12.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11605.041 E(kin)=1444.400 temperature=100.325 | | Etotal =-13049.441 grad(E)=14.287 E(BOND)=623.485 E(ANGL)=480.284 | | E(DIHE)=646.439 E(IMPR)=117.503 E(VDW )=670.428 E(ELEC)=-16032.635 | | E(HARM)=431.064 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=10.962 | | 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)=10.373 E(kin)=58.592 temperature=4.070 | | Etotal =55.088 grad(E)=0.729 E(BOND)=44.663 E(ANGL)=21.566 | | E(DIHE)=0.902 E(IMPR)=3.638 E(VDW )=8.025 E(ELEC)=11.036 | | E(HARM)=4.281 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=1.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11639.534 E(kin)=1396.724 temperature=97.014 | | Etotal =-13036.258 grad(E)=14.174 E(BOND)=628.180 E(ANGL)=477.446 | | E(DIHE)=642.176 E(IMPR)=110.825 E(VDW )=677.499 E(ELEC)=-16014.554 | | E(HARM)=429.498 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=10.037 | | 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 200 steps ----------------------- | E(kin)+E(total)=263.166 E(kin)=142.904 temperature=9.926 | | Etotal =194.788 grad(E)=1.585 E(BOND)=65.265 E(ANGL)=52.019 | | E(DIHE)=3.773 E(IMPR)=7.260 E(VDW )=35.163 E(ELEC)=92.524 | | E(HARM)=94.942 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=1.415 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.23864 3.85675 -21.08422 velocity [A/ps] : -0.00993 0.01168 0.03312 ang. mom. [amu A/ps] : 82861.84548 -83296.75973 -66313.48860 kin. ener. [Kcal/mol] : 0.38438 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: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1900 atoms have been selected out of 4830 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.23864 3.85675 -21.08422 velocity [A/ps] : 0.03681 0.00276 0.02180 ang. mom. [amu A/ps] : 64110.42279 21641.11798 173802.55193 kin. ener. [Kcal/mol] : 0.53039 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.23864 3.85675 -21.08422 velocity [A/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)=-10565.095 E(kin)=2868.493 temperature=199.240 | | Etotal =-13433.588 grad(E)=14.622 E(BOND)=677.096 E(ANGL)=484.203 | | E(DIHE)=644.681 E(IMPR)=109.181 E(VDW )=681.739 E(ELEC)=-16046.741 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=12.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8693.014 E(kin)=2727.159 temperature=189.423 | | Etotal =-11420.174 grad(E)=23.331 E(BOND)=1267.843 E(ANGL)=848.145 | | E(DIHE)=651.409 E(IMPR)=125.848 E(VDW )=592.826 E(ELEC)=-15768.660 | | E(HARM)=840.270 E(CDIH)=5.809 E(NCS )=0.000 E(NOE )=16.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9404.992 E(kin)=2573.836 temperature=178.773 | | Etotal =-11978.828 grad(E)=21.223 E(BOND)=1047.694 E(ANGL)=762.847 | | E(DIHE)=646.030 E(IMPR)=116.340 E(VDW )=689.236 E(ELEC)=-15910.290 | | E(HARM)=652.208 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=12.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=609.475 E(kin)=184.569 temperature=12.820 | | Etotal =497.985 grad(E)=1.731 E(BOND)=102.226 E(ANGL)=84.521 | | E(DIHE)=2.483 E(IMPR)=6.930 E(VDW )=65.205 E(ELEC)=123.851 | | E(HARM)=282.960 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=2.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8740.364 E(kin)=2885.953 temperature=200.452 | | Etotal =-11626.317 grad(E)=23.503 E(BOND)=1149.387 E(ANGL)=875.962 | | E(DIHE)=633.990 E(IMPR)=124.244 E(VDW )=775.537 E(ELEC)=-15978.533 | | E(HARM)=775.356 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=12.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8684.152 E(kin)=2892.842 temperature=200.931 | | Etotal =-11576.994 grad(E)=22.673 E(BOND)=1139.576 E(ANGL)=832.454 | | E(DIHE)=643.561 E(IMPR)=124.666 E(VDW )=692.544 E(ELEC)=-15839.169 | | E(HARM)=811.221 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=12.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.771 E(kin)=98.638 temperature=6.851 | | Etotal =101.312 grad(E)=1.088 E(BOND)=71.487 E(ANGL)=52.740 | | E(DIHE)=4.464 E(IMPR)=2.745 E(VDW )=53.849 E(ELEC)=73.177 | | E(HARM)=19.222 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=1.914 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9044.572 E(kin)=2733.339 temperature=189.852 | | Etotal =-11777.911 grad(E)=21.948 E(BOND)=1093.635 E(ANGL)=797.651 | | E(DIHE)=644.796 E(IMPR)=120.503 E(VDW )=690.890 E(ELEC)=-15874.730 | | E(HARM)=731.714 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=12.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=562.107 E(kin)=217.575 temperature=15.112 | | Etotal =411.697 grad(E)=1.617 E(BOND)=99.453 E(ANGL)=78.575 | | E(DIHE)=3.817 E(IMPR)=6.717 E(VDW )=59.820 E(ELEC)=107.757 | | E(HARM)=215.729 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=2.159 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 475619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8781.777 E(kin)=2900.249 temperature=201.445 | | Etotal =-11682.026 grad(E)=22.000 E(BOND)=1116.950 E(ANGL)=818.376 | | E(DIHE)=633.710 E(IMPR)=118.486 E(VDW )=645.421 E(ELEC)=-15805.616 | | E(HARM)=775.960 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=11.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8779.090 E(kin)=2885.561 temperature=200.425 | | Etotal =-11664.651 grad(E)=22.415 E(BOND)=1119.167 E(ANGL)=829.460 | | E(DIHE)=631.613 E(IMPR)=116.156 E(VDW )=711.716 E(ELEC)=-15863.097 | | E(HARM)=771.011 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=14.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.208 E(kin)=74.579 temperature=5.180 | | Etotal =71.427 grad(E)=0.776 E(BOND)=50.696 E(ANGL)=38.240 | | E(DIHE)=2.220 E(IMPR)=2.875 E(VDW )=43.766 E(ELEC)=52.444 | | E(HARM)=3.796 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=2.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8956.078 E(kin)=2784.080 temperature=193.376 | | Etotal =-11740.158 grad(E)=22.103 E(BOND)=1102.146 E(ANGL)=808.254 | | E(DIHE)=640.402 E(IMPR)=119.054 E(VDW )=697.832 E(ELEC)=-15870.852 | | E(HARM)=744.813 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=13.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=475.777 E(kin)=196.373 temperature=13.640 | | Etotal =342.852 grad(E)=1.412 E(BOND)=87.152 E(ANGL)=69.486 | | E(DIHE)=7.069 E(IMPR)=6.085 E(VDW )=55.861 E(ELEC)=93.209 | | E(HARM)=177.127 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=2.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8856.877 E(kin)=2931.682 temperature=203.629 | | Etotal =-11788.560 grad(E)=21.852 E(BOND)=1101.569 E(ANGL)=803.036 | | E(DIHE)=643.754 E(IMPR)=138.444 E(VDW )=711.117 E(ELEC)=-15919.353 | | E(HARM)=713.447 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=14.656 | | 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)=-8804.443 E(kin)=2893.175 temperature=200.954 | | Etotal =-11697.617 grad(E)=22.380 E(BOND)=1112.557 E(ANGL)=823.969 | | E(DIHE)=634.762 E(IMPR)=127.821 E(VDW )=689.479 E(ELEC)=-15870.164 | | E(HARM)=764.751 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=14.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.406 E(kin)=56.472 temperature=3.922 | | Etotal =59.802 grad(E)=0.501 E(BOND)=50.270 E(ANGL)=27.450 | | E(DIHE)=3.208 E(IMPR)=6.250 E(VDW )=23.191 E(ELEC)=43.675 | | E(HARM)=23.660 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=1.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8918.169 E(kin)=2811.353 temperature=195.271 | | Etotal =-11729.523 grad(E)=22.173 E(BOND)=1104.749 E(ANGL)=812.183 | | E(DIHE)=638.992 E(IMPR)=121.246 E(VDW )=695.744 E(ELEC)=-15870.680 | | E(HARM)=749.798 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=13.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=417.335 E(kin)=178.748 temperature=12.415 | | Etotal =298.988 grad(E)=1.254 E(BOND)=79.679 E(ANGL)=62.096 | | E(DIHE)=6.783 E(IMPR)=7.208 E(VDW )=49.879 E(ELEC)=83.623 | | E(HARM)=154.094 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=2.193 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.23888 3.86075 -21.08684 velocity [A/ps] : -0.01064 0.03302 0.01681 ang. mom. [amu A/ps] : -4861.86422 -26439.10184 -88183.00654 kin. ener. [Kcal/mol] : 0.42886 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: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1900 atoms have been selected out of 4830 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.23888 3.86075 -21.08684 velocity [A/ps] : -0.02246 0.01701 -0.01575 ang. mom. [amu A/ps] : -48418.07965 -98603.07501 -39346.33443 kin. ener. [Kcal/mol] : 0.30064 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.23888 3.86075 -21.08684 velocity [A/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)=-8104.152 E(kin)=4397.854 temperature=305.466 | | Etotal =-12502.006 grad(E)=21.395 E(BOND)=1101.569 E(ANGL)=803.036 | | E(DIHE)=643.754 E(IMPR)=138.444 E(VDW )=711.117 E(ELEC)=-15919.353 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=14.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5742.316 E(kin)=4102.791 temperature=284.971 | | Etotal =-9845.107 grad(E)=29.618 E(BOND)=1755.862 E(ANGL)=1242.571 | | E(DIHE)=648.340 E(IMPR)=143.197 E(VDW )=621.689 E(ELEC)=-15494.358 | | E(HARM)=1214.128 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=18.148 | | 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)=-6746.811 E(kin)=3930.004 temperature=272.970 | | Etotal =-10676.815 grad(E)=27.240 E(BOND)=1489.764 E(ANGL)=1090.656 | | E(DIHE)=642.372 E(IMPR)=138.224 E(VDW )=702.900 E(ELEC)=-15690.094 | | E(HARM)=926.577 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=16.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=780.457 E(kin)=195.857 temperature=13.604 | | Etotal =691.815 grad(E)=1.736 E(BOND)=120.330 E(ANGL)=102.640 | | E(DIHE)=3.475 E(IMPR)=5.688 E(VDW )=48.817 E(ELEC)=156.741 | | E(HARM)=402.080 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=2.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5769.260 E(kin)=4281.015 temperature=297.351 | | Etotal =-10050.274 grad(E)=29.905 E(BOND)=1672.039 E(ANGL)=1280.854 | | E(DIHE)=662.110 E(IMPR)=144.159 E(VDW )=801.246 E(ELEC)=-15738.507 | | E(HARM)=1103.934 E(CDIH)=7.267 E(NCS )=0.000 E(NOE )=16.625 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5729.326 E(kin)=4329.438 temperature=300.714 | | Etotal =-10058.765 grad(E)=28.990 E(BOND)=1645.481 E(ANGL)=1183.509 | | E(DIHE)=656.389 E(IMPR)=147.158 E(VDW )=704.981 E(ELEC)=-15553.697 | | E(HARM)=1136.120 E(CDIH)=6.790 E(NCS )=0.000 E(NOE )=14.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.022 E(kin)=90.101 temperature=6.258 | | Etotal =91.269 grad(E)=0.791 E(BOND)=66.760 E(ANGL)=61.137 | | E(DIHE)=3.850 E(IMPR)=5.049 E(VDW )=51.295 E(ELEC)=85.254 | | E(HARM)=29.410 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=2.391 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6238.069 E(kin)=4129.721 temperature=286.842 | | Etotal =-10367.790 grad(E)=28.115 E(BOND)=1567.623 E(ANGL)=1137.082 | | E(DIHE)=649.380 E(IMPR)=142.691 E(VDW )=703.940 E(ELEC)=-15621.895 | | E(HARM)=1031.349 E(CDIH)=6.556 E(NCS )=0.000 E(NOE )=15.484 | | 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)=750.775 E(kin)=251.249 temperature=17.451 | | Etotal =582.207 grad(E)=1.608 E(BOND)=124.620 E(ANGL)=96.393 | | E(DIHE)=7.910 E(IMPR)=6.991 E(VDW )=50.083 E(ELEC)=143.419 | | E(HARM)=303.716 E(CDIH)=2.156 E(NCS )=0.000 E(NOE )=2.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5719.600 E(kin)=4275.490 temperature=296.967 | | Etotal =-9995.089 grad(E)=29.324 E(BOND)=1643.492 E(ANGL)=1173.000 | | E(DIHE)=652.190 E(IMPR)=152.204 E(VDW )=657.584 E(ELEC)=-15418.852 | | E(HARM)=1122.129 E(CDIH)=9.170 E(NCS )=0.000 E(NOE )=13.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5804.088 E(kin)=4309.990 temperature=299.363 | | Etotal =-10114.078 grad(E)=28.797 E(BOND)=1623.691 E(ANGL)=1178.413 | | E(DIHE)=652.551 E(IMPR)=140.790 E(VDW )=732.753 E(ELEC)=-15547.275 | | E(HARM)=1082.597 E(CDIH)=6.867 E(NCS )=0.000 E(NOE )=15.535 | | 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)=35.676 E(kin)=95.157 temperature=6.609 | | Etotal =104.044 grad(E)=0.837 E(BOND)=62.727 E(ANGL)=44.751 | | E(DIHE)=3.481 E(IMPR)=6.908 E(VDW )=45.190 E(ELEC)=75.574 | | E(HARM)=19.158 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=2.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6093.409 E(kin)=4189.811 temperature=291.016 | | Etotal =-10283.219 grad(E)=28.342 E(BOND)=1586.312 E(ANGL)=1150.859 | | E(DIHE)=650.437 E(IMPR)=142.057 E(VDW )=713.544 E(ELEC)=-15597.022 | | E(HARM)=1048.431 E(CDIH)=6.660 E(NCS )=0.000 E(NOE )=15.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=646.570 E(kin)=228.744 temperature=15.888 | | Etotal =493.852 grad(E)=1.436 E(BOND)=111.191 E(ANGL)=85.098 | | E(DIHE)=6.927 E(IMPR)=7.021 E(VDW )=50.372 E(ELEC)=129.822 | | E(HARM)=249.403 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=2.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5877.389 E(kin)=4455.989 temperature=309.504 | | Etotal =-10333.378 grad(E)=27.796 E(BOND)=1554.598 E(ANGL)=1124.325 | | E(DIHE)=646.632 E(IMPR)=146.963 E(VDW )=734.392 E(ELEC)=-15601.854 | | E(HARM)=1035.432 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=20.415 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5782.529 E(kin)=4349.127 temperature=302.081 | | Etotal =-10131.655 grad(E)=28.792 E(BOND)=1619.885 E(ANGL)=1175.104 | | E(DIHE)=647.963 E(IMPR)=150.759 E(VDW )=680.394 E(ELEC)=-15517.802 | | E(HARM)=1089.755 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=14.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.569 E(kin)=64.839 temperature=4.504 | | Etotal =82.150 grad(E)=0.588 E(BOND)=62.873 E(ANGL)=40.355 | | E(DIHE)=1.983 E(IMPR)=4.013 E(VDW )=30.145 E(ELEC)=68.364 | | E(HARM)=30.367 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=4.347 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6015.689 E(kin)=4229.640 temperature=293.782 | | Etotal =-10245.328 grad(E)=28.455 E(BOND)=1594.705 E(ANGL)=1156.921 | | E(DIHE)=649.819 E(IMPR)=144.233 E(VDW )=705.257 E(ELEC)=-15577.217 | | E(HARM)=1058.762 E(CDIH)=6.899 E(NCS )=0.000 E(NOE )=15.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=576.312 E(kin)=212.257 temperature=14.743 | | Etotal =434.640 grad(E)=1.292 E(BOND)=102.334 E(ANGL)=77.127 | | E(DIHE)=6.174 E(IMPR)=7.429 E(VDW )=48.335 E(ELEC)=122.415 | | E(HARM)=217.260 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=3.258 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.23438 3.86009 -21.08452 velocity [A/ps] : -0.03627 -0.02175 0.01364 ang. mom. [amu A/ps] :-141404.56594-212571.66993 40455.21469 kin. ener. [Kcal/mol] : 0.56997 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: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1900 atoms have been selected out of 4830 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.23438 3.86009 -21.08452 velocity [A/ps] : 0.01747 0.01652 0.03631 ang. mom. [amu A/ps] :-251804.05584-158550.18262-119999.72528 kin. ener. [Kcal/mol] : 0.54730 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.23438 3.86009 -21.08452 velocity [A/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)=-5638.565 E(kin)=5730.244 temperature=398.011 | | Etotal =-11368.810 grad(E)=27.284 E(BOND)=1554.598 E(ANGL)=1124.325 | | E(DIHE)=646.632 E(IMPR)=146.963 E(VDW )=734.392 E(ELEC)=-15601.854 | | E(HARM)=0.000 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=20.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2778.216 E(kin)=5660.047 temperature=393.135 | | Etotal =-8438.263 grad(E)=34.042 E(BOND)=2168.683 E(ANGL)=1535.394 | | E(DIHE)=638.035 E(IMPR)=157.343 E(VDW )=585.873 E(ELEC)=-15114.820 | | E(HARM)=1568.059 E(CDIH)=8.412 E(NCS )=0.000 E(NOE )=14.757 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3988.867 E(kin)=5291.439 temperature=367.533 | | Etotal =-9280.306 grad(E)=32.344 E(BOND)=1975.383 E(ANGL)=1424.967 | | E(DIHE)=641.101 E(IMPR)=146.705 E(VDW )=753.963 E(ELEC)=-15432.919 | | E(HARM)=1182.093 E(CDIH)=8.013 E(NCS )=0.000 E(NOE )=20.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=948.747 E(kin)=233.768 temperature=16.237 | | Etotal =836.119 grad(E)=1.706 E(BOND)=164.652 E(ANGL)=112.579 | | E(DIHE)=3.493 E(IMPR)=4.921 E(VDW )=95.526 E(ELEC)=177.490 | | E(HARM)=521.630 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=2.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2884.452 E(kin)=5721.417 temperature=397.398 | | Etotal =-8605.869 grad(E)=34.943 E(BOND)=2219.553 E(ANGL)=1619.214 | | E(DIHE)=638.782 E(IMPR)=165.066 E(VDW )=765.525 E(ELEC)=-15441.014 | | E(HARM)=1403.619 E(CDIH)=6.223 E(NCS )=0.000 E(NOE )=17.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2801.563 E(kin)=5780.074 temperature=401.472 | | Etotal =-8581.637 grad(E)=34.161 E(BOND)=2162.564 E(ANGL)=1575.829 | | E(DIHE)=639.738 E(IMPR)=158.939 E(VDW )=671.997 E(ELEC)=-15239.148 | | E(HARM)=1419.688 E(CDIH)=8.103 E(NCS )=0.000 E(NOE )=20.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.418 E(kin)=93.405 temperature=6.488 | | Etotal =113.207 grad(E)=0.768 E(BOND)=81.192 E(ANGL)=65.767 | | E(DIHE)=1.854 E(IMPR)=3.101 E(VDW )=45.525 E(ELEC)=84.116 | | E(HARM)=50.480 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=2.139 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3395.215 E(kin)=5535.757 temperature=384.502 | | Etotal =-8930.971 grad(E)=33.253 E(BOND)=2068.973 E(ANGL)=1500.398 | | E(DIHE)=640.419 E(IMPR)=152.822 E(VDW )=712.980 E(ELEC)=-15336.034 | | E(HARM)=1300.891 E(CDIH)=8.058 E(NCS )=0.000 E(NOE )=20.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=896.832 E(kin)=302.287 temperature=20.996 | | Etotal =691.368 grad(E)=1.604 E(BOND)=160.032 E(ANGL)=119.120 | | E(DIHE)=2.878 E(IMPR)=7.372 E(VDW )=85.314 E(ELEC)=169.340 | | E(HARM)=389.148 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=2.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2905.699 E(kin)=5712.429 temperature=396.774 | | Etotal =-8618.128 grad(E)=34.150 E(BOND)=2213.123 E(ANGL)=1535.796 | | E(DIHE)=636.029 E(IMPR)=150.873 E(VDW )=695.485 E(ELEC)=-15299.459 | | E(HARM)=1413.056 E(CDIH)=8.682 E(NCS )=0.000 E(NOE )=28.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2911.826 E(kin)=5760.848 temperature=400.137 | | Etotal =-8672.674 grad(E)=33.977 E(BOND)=2137.864 E(ANGL)=1546.590 | | E(DIHE)=639.837 E(IMPR)=150.663 E(VDW )=750.816 E(ELEC)=-15318.338 | | E(HARM)=1390.001 E(CDIH)=9.880 E(NCS )=0.000 E(NOE )=20.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.900 E(kin)=82.505 temperature=5.731 | | Etotal =82.216 grad(E)=0.735 E(BOND)=62.705 E(ANGL)=54.047 | | E(DIHE)=3.158 E(IMPR)=6.976 E(VDW )=36.831 E(ELEC)=58.339 | | E(HARM)=14.594 E(CDIH)=1.445 E(NCS )=0.000 E(NOE )=3.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3234.085 E(kin)=5610.787 temperature=389.714 | | Etotal =-8844.872 grad(E)=33.494 E(BOND)=2091.937 E(ANGL)=1515.795 | | E(DIHE)=640.225 E(IMPR)=152.103 E(VDW )=725.592 E(ELEC)=-15330.135 | | E(HARM)=1330.594 E(CDIH)=8.665 E(NCS )=0.000 E(NOE )=20.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=766.928 E(kin)=272.849 temperature=18.951 | | Etotal =579.430 grad(E)=1.419 E(BOND)=139.423 E(ANGL)=104.439 | | E(DIHE)=2.987 E(IMPR)=7.313 E(VDW )=74.984 E(ELEC)=142.553 | | E(HARM)=320.613 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=2.782 | | 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 476359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3003.507 E(kin)=5988.428 temperature=415.944 | | Etotal =-8991.935 grad(E)=32.382 E(BOND)=1960.786 E(ANGL)=1452.641 | | E(DIHE)=645.317 E(IMPR)=168.828 E(VDW )=683.858 E(ELEC)=-15236.531 | | E(HARM)=1306.566 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=21.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2939.762 E(kin)=5780.696 temperature=401.515 | | Etotal =-8720.458 grad(E)=33.902 E(BOND)=2134.449 E(ANGL)=1549.674 | | E(DIHE)=642.496 E(IMPR)=157.373 E(VDW )=703.269 E(ELEC)=-15326.883 | | E(HARM)=1388.781 E(CDIH)=9.613 E(NCS )=0.000 E(NOE )=20.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.095 E(kin)=81.866 temperature=5.686 | | Etotal =91.938 grad(E)=0.737 E(BOND)=72.226 E(ANGL)=47.234 | | E(DIHE)=2.248 E(IMPR)=7.337 E(VDW )=8.361 E(ELEC)=45.181 | | E(HARM)=29.837 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=4.098 | | 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)=-3160.504 E(kin)=5653.264 temperature=392.664 | | Etotal =-8813.769 grad(E)=33.596 E(BOND)=2102.565 E(ANGL)=1524.265 | | E(DIHE)=640.793 E(IMPR)=153.420 E(VDW )=720.011 E(ELEC)=-15329.322 | | E(HARM)=1345.141 E(CDIH)=8.902 E(NCS )=0.000 E(NOE )=20.456 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=676.498 E(kin)=250.845 temperature=17.423 | | Etotal =506.774 grad(E)=1.295 E(BOND)=127.366 E(ANGL)=94.623 | | E(DIHE)=2.987 E(IMPR)=7.667 E(VDW )=65.787 E(ELEC)=125.512 | | E(HARM)=279.199 E(CDIH)=2.231 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.24200 3.85844 -21.08604 velocity [A/ps] : 0.00883 -0.03840 -0.02018 ang. mom. [amu A/ps] : -84706.73675 -16277.97171 137182.65996 kin. ener. [Kcal/mol] : 0.56541 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: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1900 atoms have been selected out of 4830 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.24200 3.85844 -21.08604 velocity [A/ps] : -0.02901 -0.00682 0.01932 ang. mom. [amu A/ps] : 81710.75317 -52875.48914 -51989.63209 kin. ener. [Kcal/mol] : 0.36413 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.24200 3.85844 -21.08604 velocity [A/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)=-3182.416 E(kin)=7116.085 temperature=494.269 | | Etotal =-10298.501 grad(E)=31.905 E(BOND)=1960.786 E(ANGL)=1452.641 | | E(DIHE)=645.317 E(IMPR)=168.828 E(VDW )=683.858 E(ELEC)=-15236.531 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=21.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=212.034 E(kin)=6903.959 temperature=479.535 | | Etotal =-6691.925 grad(E)=38.771 E(BOND)=2841.222 E(ANGL)=1879.987 | | E(DIHE)=643.821 E(IMPR)=190.104 E(VDW )=563.586 E(ELEC)=-14775.225 | | E(HARM)=1936.149 E(CDIH)=9.771 E(NCS )=0.000 E(NOE )=18.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1304.159 E(kin)=6638.325 temperature=461.084 | | Etotal =-7942.484 grad(E)=36.444 E(BOND)=2447.657 E(ANGL)=1753.520 | | E(DIHE)=639.729 E(IMPR)=166.383 E(VDW )=647.304 E(ELEC)=-15059.649 | | E(HARM)=1432.317 E(CDIH)=9.890 E(NCS )=0.000 E(NOE )=20.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1125.276 E(kin)=227.320 temperature=15.789 | | Etotal =1031.636 grad(E)=1.689 E(BOND)=176.730 E(ANGL)=132.669 | | E(DIHE)=3.690 E(IMPR)=10.833 E(VDW )=66.144 E(ELEC)=197.330 | | E(HARM)=651.840 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=1.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=65.620 E(kin)=7233.801 temperature=502.445 | | Etotal =-7168.181 grad(E)=38.763 E(BOND)=2632.081 E(ANGL)=1951.094 | | E(DIHE)=648.056 E(IMPR)=186.614 E(VDW )=659.080 E(ELEC)=-14923.973 | | E(HARM)=1649.367 E(CDIH)=6.742 E(NCS )=0.000 E(NOE )=22.757 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=217.991 E(kin)=7233.207 temperature=502.404 | | Etotal =-7015.216 grad(E)=38.518 E(BOND)=2678.454 E(ANGL)=1899.605 | | E(DIHE)=643.724 E(IMPR)=184.790 E(VDW )=595.778 E(ELEC)=-14719.479 | | E(HARM)=1666.813 E(CDIH)=12.137 E(NCS )=0.000 E(NOE )=22.962 | | 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)=80.433 E(kin)=105.654 temperature=7.338 | | Etotal =142.754 grad(E)=0.622 E(BOND)=105.192 E(ANGL)=65.577 | | E(DIHE)=2.413 E(IMPR)=5.934 E(VDW )=30.406 E(ELEC)=108.602 | | E(HARM)=81.227 E(CDIH)=3.006 E(NCS )=0.000 E(NOE )=2.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-543.084 E(kin)=6935.766 temperature=481.744 | | Etotal =-7478.850 grad(E)=37.481 E(BOND)=2563.055 E(ANGL)=1826.562 | | E(DIHE)=641.726 E(IMPR)=175.587 E(VDW )=621.541 E(ELEC)=-14889.564 | | E(HARM)=1549.565 E(CDIH)=11.014 E(NCS )=0.000 E(NOE )=21.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1102.539 E(kin)=346.251 temperature=24.050 | | Etotal =870.220 grad(E)=1.641 E(BOND)=185.650 E(ANGL)=127.616 | | E(DIHE)=3.702 E(IMPR)=12.688 E(VDW )=57.563 E(ELEC)=233.014 | | E(HARM)=479.055 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=2.621 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=27.477 E(kin)=7145.976 temperature=496.345 | | Etotal =-7118.499 grad(E)=38.142 E(BOND)=2545.198 E(ANGL)=1962.215 | | E(DIHE)=651.479 E(IMPR)=175.836 E(VDW )=630.157 E(ELEC)=-14793.640 | | E(HARM)=1676.445 E(CDIH)=10.561 E(NCS )=0.000 E(NOE )=23.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=15.738 E(kin)=7200.379 temperature=500.124 | | Etotal =-7184.642 grad(E)=38.283 E(BOND)=2642.634 E(ANGL)=1888.900 | | E(DIHE)=650.575 E(IMPR)=171.310 E(VDW )=687.819 E(ELEC)=-14922.050 | | E(HARM)=1661.226 E(CDIH)=12.109 E(NCS )=0.000 E(NOE )=22.836 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.449 E(kin)=73.956 temperature=5.137 | | Etotal =76.015 grad(E)=0.399 E(BOND)=76.442 E(ANGL)=53.101 | | E(DIHE)=3.715 E(IMPR)=9.593 E(VDW )=41.159 E(ELEC)=77.954 | | E(HARM)=18.496 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=1.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-356.810 E(kin)=7023.970 temperature=487.871 | | Etotal =-7380.780 grad(E)=37.748 E(BOND)=2589.582 E(ANGL)=1847.341 | | E(DIHE)=644.676 E(IMPR)=174.161 E(VDW )=643.634 E(ELEC)=-14900.393 | | E(HARM)=1586.785 E(CDIH)=11.379 E(NCS )=0.000 E(NOE )=22.054 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=938.159 E(kin)=311.945 temperature=21.667 | | Etotal =725.270 grad(E)=1.411 E(BOND)=162.273 E(ANGL)=112.520 | | E(DIHE)=5.580 E(IMPR)=11.919 E(VDW )=61.236 E(ELEC)=196.105 | | E(HARM)=394.817 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=2.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=96.230 E(kin)=7399.207 temperature=513.934 | | Etotal =-7302.977 grad(E)=37.345 E(BOND)=2571.550 E(ANGL)=1784.779 | | E(DIHE)=655.215 E(IMPR)=172.575 E(VDW )=634.099 E(ELEC)=-14789.074 | | E(HARM)=1638.595 E(CDIH)=8.306 E(NCS )=0.000 E(NOE )=20.977 | | 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 50 steps ----------------------------- | E(kin)+E(total)=98.203 E(kin)=7192.842 temperature=499.600 | | Etotal =-7094.638 grad(E)=38.409 E(BOND)=2660.677 E(ANGL)=1873.335 | | E(DIHE)=652.858 E(IMPR)=183.124 E(VDW )=627.028 E(ELEC)=-14797.717 | | E(HARM)=1671.006 E(CDIH)=11.774 E(NCS )=0.000 E(NOE )=23.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.618 E(kin)=91.215 temperature=6.336 | | Etotal =89.796 grad(E)=0.595 E(BOND)=90.439 E(ANGL)=44.751 | | E(DIHE)=4.609 E(IMPR)=4.784 E(VDW )=37.654 E(ELEC)=65.433 | | E(HARM)=10.567 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=3.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-243.057 E(kin)=7066.188 temperature=490.803 | | Etotal =-7309.245 grad(E)=37.914 E(BOND)=2607.355 E(ANGL)=1853.840 | | E(DIHE)=646.721 E(IMPR)=176.402 E(VDW )=639.482 E(ELEC)=-14874.724 | | E(HARM)=1607.841 E(CDIH)=11.478 E(NCS )=0.000 E(NOE )=22.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=836.149 E(kin)=283.565 temperature=19.696 | | Etotal =641.779 grad(E)=1.290 E(BOND)=150.804 E(ANGL)=100.613 | | E(DIHE)=6.420 E(IMPR)=11.284 E(VDW )=56.732 E(ELEC)=178.578 | | E(HARM)=343.901 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=2.748 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/ps] : -0.03559 0.01059 0.05812 ang. mom. [amu A/ps] : -83487.28209 -85969.33448-103767.92455 kin. ener. [Kcal/mol] : 1.37279 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: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4830 SELRPN: 0 atoms have been selected out of 4830 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/ps] : -0.06943 -0.01705 0.01209 ang. mom. [amu A/ps] : 191344.47810-159923.92698-100415.13054 kin. ener. [Kcal/mol] : 1.51741 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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 12550 exclusions, 4287 interactions(1-4) and 8263 GB exclusions NBONDS: found 476686 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)=-443.781 E(kin)=7187.361 temperature=499.219 | | Etotal =-7631.142 grad(E)=36.898 E(BOND)=2571.550 E(ANGL)=1784.779 | | E(DIHE)=1965.645 E(IMPR)=172.575 E(VDW )=634.099 E(ELEC)=-14789.074 | | E(HARM)=0.000 E(CDIH)=8.306 E(NCS )=0.000 E(NOE )=20.977 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-239.303 E(kin)=7219.805 temperature=501.473 | | Etotal =-7459.108 grad(E)=37.111 E(BOND)=2490.124 E(ANGL)=2029.620 | | E(DIHE)=1677.473 E(IMPR)=189.516 E(VDW )=511.127 E(ELEC)=-14394.934 | | E(HARM)=0.000 E(CDIH)=8.559 E(NCS )=0.000 E(NOE )=29.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-296.104 E(kin)=7174.370 temperature=498.317 | | Etotal =-7470.474 grad(E)=37.314 E(BOND)=2487.797 E(ANGL)=1972.394 | | E(DIHE)=1784.393 E(IMPR)=187.909 E(VDW )=657.510 E(ELEC)=-14599.218 | | E(HARM)=0.000 E(CDIH)=12.027 E(NCS )=0.000 E(NOE )=26.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.779 E(kin)=117.381 temperature=8.153 | | Etotal =142.175 grad(E)=0.477 E(BOND)=81.459 E(ANGL)=64.276 | | E(DIHE)=83.600 E(IMPR)=9.084 E(VDW )=67.134 E(ELEC)=141.072 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=7.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-635.884 E(kin)=7204.096 temperature=500.382 | | Etotal =-7839.980 grad(E)=37.275 E(BOND)=2434.420 E(ANGL)=2117.433 | | E(DIHE)=1583.495 E(IMPR)=198.949 E(VDW )=353.525 E(ELEC)=-14572.853 | | E(HARM)=0.000 E(CDIH)=8.233 E(NCS )=0.000 E(NOE )=36.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-466.548 E(kin)=7248.748 temperature=503.483 | | Etotal =-7715.296 grad(E)=37.111 E(BOND)=2433.244 E(ANGL)=2074.906 | | E(DIHE)=1613.315 E(IMPR)=201.905 E(VDW )=380.422 E(ELEC)=-14464.773 | | E(HARM)=0.000 E(CDIH)=13.678 E(NCS )=0.000 E(NOE )=32.007 | | 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)=127.753 E(kin)=72.565 temperature=5.040 | | Etotal =129.940 grad(E)=0.289 E(BOND)=69.054 E(ANGL)=50.438 | | E(DIHE)=28.865 E(IMPR)=11.895 E(VDW )=62.049 E(ELEC)=62.867 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=3.305 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-381.326 E(kin)=7211.559 temperature=500.900 | | Etotal =-7592.885 grad(E)=37.213 E(BOND)=2460.520 E(ANGL)=2023.650 | | E(DIHE)=1698.854 E(IMPR)=194.907 E(VDW )=518.966 E(ELEC)=-14531.995 | | E(HARM)=0.000 E(CDIH)=12.853 E(NCS )=0.000 E(NOE )=29.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.612 E(kin)=104.427 temperature=7.253 | | Etotal =183.122 grad(E)=0.407 E(BOND)=80.287 E(ANGL)=77.233 | | E(DIHE)=105.962 E(IMPR)=12.687 E(VDW )=152.882 E(ELEC)=128.241 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=6.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-787.039 E(kin)=7284.305 temperature=505.953 | | Etotal =-8071.344 grad(E)=36.936 E(BOND)=2312.239 E(ANGL)=2127.630 | | E(DIHE)=1571.690 E(IMPR)=237.350 E(VDW )=378.166 E(ELEC)=-14754.768 | | E(HARM)=0.000 E(CDIH)=13.344 E(NCS )=0.000 E(NOE )=43.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-745.627 E(kin)=7220.635 temperature=501.531 | | Etotal =-7966.262 grad(E)=36.686 E(BOND)=2388.894 E(ANGL)=2074.911 | | E(DIHE)=1569.635 E(IMPR)=208.981 E(VDW )=427.831 E(ELEC)=-14685.603 | | E(HARM)=0.000 E(CDIH)=15.130 E(NCS )=0.000 E(NOE )=33.960 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.134 E(kin)=79.037 temperature=5.490 | | Etotal =75.829 grad(E)=0.413 E(BOND)=59.231 E(ANGL)=44.737 | | E(DIHE)=11.210 E(IMPR)=11.119 E(VDW )=26.339 E(ELEC)=52.030 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=4.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-502.760 E(kin)=7214.584 temperature=501.110 | | Etotal =-7717.344 grad(E)=37.037 E(BOND)=2436.645 E(ANGL)=2040.737 | | E(DIHE)=1655.781 E(IMPR)=199.598 E(VDW )=488.587 E(ELEC)=-14583.198 | | E(HARM)=0.000 E(CDIH)=13.612 E(NCS )=0.000 E(NOE )=30.893 | | 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 150 steps ----------------------- | E(kin)+E(total)=209.338 E(kin)=96.802 temperature=6.724 | | Etotal =235.058 grad(E)=0.479 E(BOND)=81.282 E(ANGL)=72.303 | | E(DIHE)=106.008 E(IMPR)=13.876 E(VDW )=132.887 E(ELEC)=130.804 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=6.145 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1021.511 E(kin)=7205.418 temperature=500.474 | | Etotal =-8226.929 grad(E)=36.708 E(BOND)=2293.924 E(ANGL)=2154.984 | | E(DIHE)=1556.558 E(IMPR)=230.661 E(VDW )=424.152 E(ELEC)=-14953.645 | | E(HARM)=0.000 E(CDIH)=25.387 E(NCS )=0.000 E(NOE )=41.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-932.325 E(kin)=7225.607 temperature=501.876 | | Etotal =-8157.932 grad(E)=36.431 E(BOND)=2355.887 E(ANGL)=2086.181 | | E(DIHE)=1581.159 E(IMPR)=231.581 E(VDW )=399.596 E(ELEC)=-14861.949 | | E(HARM)=0.000 E(CDIH)=15.700 E(NCS )=0.000 E(NOE )=33.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.947 E(kin)=64.878 temperature=4.506 | | Etotal =97.078 grad(E)=0.402 E(BOND)=61.755 E(ANGL)=32.861 | | E(DIHE)=10.651 E(IMPR)=7.280 E(VDW )=16.762 E(ELEC)=53.876 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=5.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-610.151 E(kin)=7217.340 temperature=501.302 | | Etotal =-7827.491 grad(E)=36.886 E(BOND)=2416.455 E(ANGL)=2052.098 | | E(DIHE)=1637.126 E(IMPR)=207.594 E(VDW )=466.340 E(ELEC)=-14652.886 | | E(HARM)=0.000 E(CDIH)=14.134 E(NCS )=0.000 E(NOE )=31.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=262.649 E(kin)=90.017 temperature=6.252 | | Etotal =283.183 grad(E)=0.530 E(BOND)=84.448 E(ANGL)=67.660 | | E(DIHE)=97.472 E(IMPR)=18.693 E(VDW )=121.652 E(ELEC)=167.711 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=6.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1303.669 E(kin)=7203.265 temperature=500.324 | | Etotal =-8506.934 grad(E)=36.303 E(BOND)=2276.528 E(ANGL)=2074.746 | | E(DIHE)=1523.577 E(IMPR)=258.292 E(VDW )=591.198 E(ELEC)=-15283.696 | | E(HARM)=0.000 E(CDIH)=16.140 E(NCS )=0.000 E(NOE )=36.281 | | 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)=-1184.560 E(kin)=7233.126 temperature=502.398 | | Etotal =-8417.686 grad(E)=36.148 E(BOND)=2336.709 E(ANGL)=2060.965 | | E(DIHE)=1533.737 E(IMPR)=235.933 E(VDW )=527.818 E(ELEC)=-15162.673 | | E(HARM)=0.000 E(CDIH)=14.645 E(NCS )=0.000 E(NOE )=35.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.804 E(kin)=55.939 temperature=3.885 | | Etotal =84.106 grad(E)=0.308 E(BOND)=51.178 E(ANGL)=35.649 | | E(DIHE)=11.815 E(IMPR)=10.488 E(VDW )=58.733 E(ELEC)=98.425 | | E(HARM)=0.000 E(CDIH)=3.429 E(NCS )=0.000 E(NOE )=3.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-725.033 E(kin)=7220.497 temperature=501.521 | | Etotal =-7945.530 grad(E)=36.738 E(BOND)=2400.506 E(ANGL)=2053.871 | | E(DIHE)=1616.448 E(IMPR)=213.262 E(VDW )=478.635 E(ELEC)=-14754.843 | | E(HARM)=0.000 E(CDIH)=14.236 E(NCS )=0.000 E(NOE )=32.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=330.210 E(kin)=84.547 temperature=5.872 | | Etotal =348.284 grad(E)=0.575 E(BOND)=85.126 E(ANGL)=62.682 | | E(DIHE)=96.638 E(IMPR)=20.738 E(VDW )=114.604 E(ELEC)=256.944 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=5.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1320.999 E(kin)=7090.797 temperature=492.512 | | Etotal =-8411.796 grad(E)=36.085 E(BOND)=2336.226 E(ANGL)=2105.289 | | E(DIHE)=1516.819 E(IMPR)=256.410 E(VDW )=459.671 E(ELEC)=-15152.799 | | E(HARM)=0.000 E(CDIH)=31.424 E(NCS )=0.000 E(NOE )=35.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1326.486 E(kin)=7197.271 temperature=499.908 | | Etotal =-8523.757 grad(E)=35.929 E(BOND)=2312.081 E(ANGL)=2090.925 | | E(DIHE)=1528.683 E(IMPR)=245.280 E(VDW )=500.483 E(ELEC)=-15248.369 | | E(HARM)=0.000 E(CDIH)=18.110 E(NCS )=0.000 E(NOE )=29.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.341 E(kin)=48.801 temperature=3.390 | | Etotal =53.089 grad(E)=0.259 E(BOND)=38.192 E(ANGL)=33.544 | | E(DIHE)=10.233 E(IMPR)=8.484 E(VDW )=30.968 E(ELEC)=58.016 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=2.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-825.275 E(kin)=7216.626 temperature=501.252 | | Etotal =-8041.901 grad(E)=36.603 E(BOND)=2385.768 E(ANGL)=2060.047 | | E(DIHE)=1601.820 E(IMPR)=218.598 E(VDW )=482.276 E(ELEC)=-14837.097 | | E(HARM)=0.000 E(CDIH)=14.882 E(NCS )=0.000 E(NOE )=31.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=375.810 E(kin)=80.179 temperature=5.569 | | Etotal =384.696 grad(E)=0.615 E(BOND)=85.836 E(ANGL)=60.436 | | E(DIHE)=94.179 E(IMPR)=22.644 E(VDW )=105.694 E(ELEC)=299.010 | | E(HARM)=0.000 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=5.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1457.484 E(kin)=7284.620 temperature=505.975 | | Etotal =-8742.104 grad(E)=35.176 E(BOND)=2245.208 E(ANGL)=1956.716 | | E(DIHE)=1543.433 E(IMPR)=233.326 E(VDW )=413.082 E(ELEC)=-15201.008 | | E(HARM)=0.000 E(CDIH)=21.502 E(NCS )=0.000 E(NOE )=45.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1387.806 E(kin)=7218.393 temperature=501.375 | | Etotal =-8606.198 grad(E)=35.804 E(BOND)=2297.601 E(ANGL)=2040.433 | | E(DIHE)=1535.268 E(IMPR)=240.278 E(VDW )=457.765 E(ELEC)=-15230.963 | | E(HARM)=0.000 E(CDIH)=18.286 E(NCS )=0.000 E(NOE )=35.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.873 E(kin)=41.315 temperature=2.870 | | Etotal =63.731 grad(E)=0.280 E(BOND)=33.837 E(ANGL)=42.326 | | E(DIHE)=10.481 E(IMPR)=10.171 E(VDW )=39.994 E(ELEC)=35.324 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=3.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-905.637 E(kin)=7216.878 temperature=501.270 | | Etotal =-8122.515 grad(E)=36.489 E(BOND)=2373.173 E(ANGL)=2057.245 | | E(DIHE)=1592.313 E(IMPR)=221.695 E(VDW )=478.775 E(ELEC)=-14893.364 | | E(HARM)=0.000 E(CDIH)=15.368 E(NCS )=0.000 E(NOE )=32.280 | | 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 350 steps ----------------------- | E(kin)+E(total)=400.255 E(kin)=75.858 temperature=5.269 | | Etotal =407.948 grad(E)=0.643 E(BOND)=86.201 E(ANGL)=58.598 | | E(DIHE)=90.336 E(IMPR)=22.624 E(VDW )=99.385 E(ELEC)=309.529 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=5.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1429.577 E(kin)=7261.235 temperature=504.351 | | Etotal =-8690.812 grad(E)=35.598 E(BOND)=2291.085 E(ANGL)=2058.782 | | E(DIHE)=1506.607 E(IMPR)=261.778 E(VDW )=372.281 E(ELEC)=-15210.384 | | E(HARM)=0.000 E(CDIH)=8.503 E(NCS )=0.000 E(NOE )=20.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1460.063 E(kin)=7195.560 temperature=499.789 | | Etotal =-8655.622 grad(E)=35.710 E(BOND)=2288.542 E(ANGL)=2063.089 | | E(DIHE)=1520.526 E(IMPR)=248.520 E(VDW )=383.068 E(ELEC)=-15211.926 | | E(HARM)=0.000 E(CDIH)=14.663 E(NCS )=0.000 E(NOE )=37.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.157 E(kin)=41.389 temperature=2.875 | | Etotal =54.060 grad(E)=0.392 E(BOND)=38.065 E(ANGL)=37.531 | | E(DIHE)=17.452 E(IMPR)=9.804 E(VDW )=17.852 E(ELEC)=39.875 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=6.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-974.940 E(kin)=7214.214 temperature=501.085 | | Etotal =-8189.153 grad(E)=36.392 E(BOND)=2362.594 E(ANGL)=2057.976 | | E(DIHE)=1583.340 E(IMPR)=225.048 E(VDW )=466.811 E(ELEC)=-14933.184 | | E(HARM)=0.000 E(CDIH)=15.280 E(NCS )=0.000 E(NOE )=32.982 | | 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 400 steps ----------------------- | E(kin)+E(total)=417.047 E(kin)=72.794 temperature=5.056 | | Etotal =420.796 grad(E)=0.669 E(BOND)=86.408 E(ANGL)=56.430 | | E(DIHE)=87.990 E(IMPR)=23.207 E(VDW )=98.409 E(ELEC)=308.432 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=5.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1613.665 E(kin)=7213.074 temperature=501.005 | | Etotal =-8826.739 grad(E)=35.172 E(BOND)=2274.683 E(ANGL)=2031.127 | | E(DIHE)=1499.592 E(IMPR)=257.709 E(VDW )=486.021 E(ELEC)=-15427.356 | | E(HARM)=0.000 E(CDIH)=20.315 E(NCS )=0.000 E(NOE )=31.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1528.522 E(kin)=7219.364 temperature=501.442 | | Etotal =-8747.886 grad(E)=35.645 E(BOND)=2284.162 E(ANGL)=2057.790 | | E(DIHE)=1500.506 E(IMPR)=256.467 E(VDW )=414.692 E(ELEC)=-15309.512 | | E(HARM)=0.000 E(CDIH)=14.527 E(NCS )=0.000 E(NOE )=33.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.251 E(kin)=33.009 temperature=2.293 | | Etotal =57.044 grad(E)=0.206 E(BOND)=35.873 E(ANGL)=26.920 | | E(DIHE)=5.946 E(IMPR)=6.119 E(VDW )=28.711 E(ELEC)=53.559 | | E(HARM)=0.000 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=8.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1036.449 E(kin)=7214.786 temperature=501.124 | | Etotal =-8251.235 grad(E)=36.309 E(BOND)=2353.879 E(ANGL)=2057.955 | | E(DIHE)=1574.136 E(IMPR)=228.539 E(VDW )=461.020 E(ELEC)=-14974.998 | | E(HARM)=0.000 E(CDIH)=15.196 E(NCS )=0.000 E(NOE )=33.037 | | 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 450 steps ----------------------- | E(kin)+E(total)=430.318 E(kin)=69.526 temperature=4.829 | | Etotal =434.268 grad(E)=0.676 E(BOND)=85.950 E(ANGL)=53.954 | | E(DIHE)=86.969 E(IMPR)=24.091 E(VDW )=94.701 E(ELEC)=314.430 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=6.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1731.787 E(kin)=7267.515 temperature=504.787 | | Etotal =-8999.302 grad(E)=35.079 E(BOND)=2270.850 E(ANGL)=2003.301 | | E(DIHE)=1513.862 E(IMPR)=244.636 E(VDW )=514.387 E(ELEC)=-15597.657 | | E(HARM)=0.000 E(CDIH)=16.109 E(NCS )=0.000 E(NOE )=35.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1612.545 E(kin)=7215.115 temperature=501.147 | | Etotal =-8827.660 grad(E)=35.530 E(BOND)=2275.580 E(ANGL)=2053.192 | | E(DIHE)=1494.180 E(IMPR)=240.668 E(VDW )=478.979 E(ELEC)=-15423.433 | | E(HARM)=0.000 E(CDIH)=19.061 E(NCS )=0.000 E(NOE )=34.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.801 E(kin)=46.808 temperature=3.251 | | Etotal =79.553 grad(E)=0.253 E(BOND)=36.934 E(ANGL)=28.984 | | E(DIHE)=12.030 E(IMPR)=7.811 E(VDW )=25.059 E(ELEC)=83.673 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=5.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1094.059 E(kin)=7214.819 temperature=501.127 | | Etotal =-8308.877 grad(E)=36.231 E(BOND)=2346.049 E(ANGL)=2057.479 | | E(DIHE)=1566.140 E(IMPR)=229.752 E(VDW )=462.816 E(ELEC)=-15019.842 | | E(HARM)=0.000 E(CDIH)=15.583 E(NCS )=0.000 E(NOE )=33.145 | | 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 500 steps ----------------------- | E(kin)+E(total)=443.603 E(kin)=67.599 temperature=4.695 | | Etotal =447.512 grad(E)=0.687 E(BOND)=85.655 E(ANGL)=52.019 | | E(DIHE)=86.006 E(IMPR)=23.274 E(VDW )=90.351 E(ELEC)=328.296 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=6.139 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 539954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1695.208 E(kin)=7240.407 temperature=502.904 | | Etotal =-8935.615 grad(E)=35.344 E(BOND)=2257.208 E(ANGL)=2060.551 | | E(DIHE)=1507.136 E(IMPR)=266.652 E(VDW )=532.087 E(ELEC)=-15611.524 | | E(HARM)=0.000 E(CDIH)=14.292 E(NCS )=0.000 E(NOE )=37.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1696.979 E(kin)=7193.941 temperature=499.676 | | Etotal =-8890.920 grad(E)=35.439 E(BOND)=2265.161 E(ANGL)=2042.995 | | E(DIHE)=1511.485 E(IMPR)=260.296 E(VDW )=552.931 E(ELEC)=-15567.098 | | E(HARM)=0.000 E(CDIH)=14.001 E(NCS )=0.000 E(NOE )=29.308 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.861 E(kin)=41.445 temperature=2.879 | | Etotal =54.425 grad(E)=0.289 E(BOND)=34.972 E(ANGL)=34.003 | | E(DIHE)=7.613 E(IMPR)=11.973 E(VDW )=24.846 E(ELEC)=40.970 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=5.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1148.870 E(kin)=7212.921 temperature=500.995 | | Etotal =-8361.790 grad(E)=36.159 E(BOND)=2338.696 E(ANGL)=2056.162 | | E(DIHE)=1561.172 E(IMPR)=232.529 E(VDW )=471.009 E(ELEC)=-15069.592 | | E(HARM)=0.000 E(CDIH)=15.439 E(NCS )=0.000 E(NOE )=32.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=457.262 E(kin)=65.927 temperature=4.579 | | Etotal =458.615 grad(E)=0.699 E(BOND)=85.567 E(ANGL)=50.817 | | E(DIHE)=83.527 E(IMPR)=24.137 E(VDW )=90.268 E(ELEC)=350.548 | | E(HARM)=0.000 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=6.194 | | 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 549602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1698.509 E(kin)=7196.502 temperature=499.854 | | Etotal =-8895.011 grad(E)=35.534 E(BOND)=2280.279 E(ANGL)=2164.018 | | E(DIHE)=1469.682 E(IMPR)=241.859 E(VDW )=381.143 E(ELEC)=-15475.600 | | E(HARM)=0.000 E(CDIH)=15.377 E(NCS )=0.000 E(NOE )=28.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1757.987 E(kin)=7198.836 temperature=500.016 | | Etotal =-8956.823 grad(E)=35.315 E(BOND)=2258.747 E(ANGL)=2061.824 | | E(DIHE)=1495.555 E(IMPR)=248.470 E(VDW )=432.393 E(ELEC)=-15510.883 | | E(HARM)=0.000 E(CDIH)=20.655 E(NCS )=0.000 E(NOE )=36.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.219 E(kin)=40.550 temperature=2.816 | | Etotal =51.659 grad(E)=0.258 E(BOND)=36.722 E(ANGL)=39.862 | | E(DIHE)=11.469 E(IMPR)=4.176 E(VDW )=58.588 E(ELEC)=82.283 | | E(HARM)=0.000 E(CDIH)=6.333 E(NCS )=0.000 E(NOE )=3.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1199.629 E(kin)=7211.747 temperature=500.913 | | Etotal =-8411.376 grad(E)=36.089 E(BOND)=2332.034 E(ANGL)=2056.634 | | E(DIHE)=1555.704 E(IMPR)=233.857 E(VDW )=467.791 E(ELEC)=-15106.366 | | E(HARM)=0.000 E(CDIH)=15.874 E(NCS )=0.000 E(NOE )=33.098 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=469.159 E(kin)=64.315 temperature=4.467 | | Etotal =469.116 grad(E)=0.713 E(BOND)=85.512 E(ANGL)=50.021 | | E(DIHE)=82.068 E(IMPR)=23.556 E(VDW )=88.709 E(ELEC)=357.888 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=6.101 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1835.510 E(kin)=7283.346 temperature=505.886 | | Etotal =-9118.855 grad(E)=34.873 E(BOND)=2235.720 E(ANGL)=2069.824 | | E(DIHE)=1484.658 E(IMPR)=249.905 E(VDW )=397.134 E(ELEC)=-15603.434 | | E(HARM)=0.000 E(CDIH)=18.189 E(NCS )=0.000 E(NOE )=29.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1782.294 E(kin)=7217.347 temperature=501.302 | | Etotal =-8999.641 grad(E)=35.166 E(BOND)=2248.054 E(ANGL)=2080.056 | | E(DIHE)=1478.123 E(IMPR)=246.648 E(VDW )=391.215 E(ELEC)=-15496.739 | | E(HARM)=0.000 E(CDIH)=20.571 E(NCS )=0.000 E(NOE )=32.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.855 E(kin)=35.202 temperature=2.445 | | Etotal =49.891 grad(E)=0.214 E(BOND)=31.445 E(ANGL)=48.087 | | E(DIHE)=5.710 E(IMPR)=10.396 E(VDW )=22.233 E(ELEC)=51.897 | | E(HARM)=0.000 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=4.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1244.450 E(kin)=7212.178 temperature=500.943 | | Etotal =-8456.628 grad(E)=36.018 E(BOND)=2325.574 E(ANGL)=2058.436 | | E(DIHE)=1549.736 E(IMPR)=234.841 E(VDW )=461.900 E(ELEC)=-15136.395 | | E(HARM)=0.000 E(CDIH)=16.235 E(NCS )=0.000 E(NOE )=33.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=476.879 E(kin)=62.576 temperature=4.346 | | Etotal =477.393 grad(E)=0.730 E(BOND)=85.595 E(ANGL)=50.264 | | E(DIHE)=81.529 E(IMPR)=23.068 E(VDW )=87.854 E(ELEC)=359.526 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=5.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1910.798 E(kin)=7180.432 temperature=498.738 | | Etotal =-9091.230 grad(E)=35.048 E(BOND)=2226.007 E(ANGL)=2055.750 | | E(DIHE)=1486.482 E(IMPR)=242.950 E(VDW )=596.715 E(ELEC)=-15746.989 | | E(HARM)=0.000 E(CDIH)=16.793 E(NCS )=0.000 E(NOE )=31.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1945.845 E(kin)=7205.111 temperature=500.452 | | Etotal =-9150.956 grad(E)=34.951 E(BOND)=2235.596 E(ANGL)=2075.606 | | E(DIHE)=1496.446 E(IMPR)=245.650 E(VDW )=494.704 E(ELEC)=-15745.420 | | E(HARM)=0.000 E(CDIH)=15.339 E(NCS )=0.000 E(NOE )=31.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.741 E(kin)=41.760 temperature=2.901 | | Etotal =44.873 grad(E)=0.224 E(BOND)=28.657 E(ANGL)=34.680 | | E(DIHE)=10.660 E(IMPR)=3.563 E(VDW )=64.161 E(ELEC)=62.401 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=5.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1294.549 E(kin)=7211.673 temperature=500.908 | | Etotal =-8506.222 grad(E)=35.941 E(BOND)=2319.147 E(ANGL)=2059.662 | | E(DIHE)=1545.929 E(IMPR)=235.613 E(VDW )=464.243 E(ELEC)=-15179.897 | | E(HARM)=0.000 E(CDIH)=16.171 E(NCS )=0.000 E(NOE )=32.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=493.869 E(kin)=61.351 temperature=4.261 | | Etotal =493.705 grad(E)=0.758 E(BOND)=86.017 E(ANGL)=49.512 | | E(DIHE)=79.804 E(IMPR)=22.423 E(VDW )=86.790 E(ELEC)=380.665 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=5.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1971.169 E(kin)=7140.847 temperature=495.989 | | Etotal =-9112.016 grad(E)=35.008 E(BOND)=2257.111 E(ANGL)=2085.003 | | E(DIHE)=1517.980 E(IMPR)=233.532 E(VDW )=292.254 E(ELEC)=-15540.738 | | E(HARM)=0.000 E(CDIH)=14.764 E(NCS )=0.000 E(NOE )=28.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1917.771 E(kin)=7205.370 temperature=500.470 | | Etotal =-9123.141 grad(E)=34.961 E(BOND)=2235.526 E(ANGL)=2074.623 | | E(DIHE)=1494.362 E(IMPR)=238.387 E(VDW )=469.414 E(ELEC)=-15684.465 | | E(HARM)=0.000 E(CDIH)=16.948 E(NCS )=0.000 E(NOE )=32.065 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.217 E(kin)=59.087 temperature=4.104 | | Etotal =86.081 grad(E)=0.229 E(BOND)=43.304 E(ANGL)=25.696 | | E(DIHE)=10.341 E(IMPR)=12.964 E(VDW )=104.898 E(ELEC)=87.330 | | E(HARM)=0.000 E(CDIH)=4.905 E(NCS )=0.000 E(NOE )=5.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1336.097 E(kin)=7211.253 temperature=500.879 | | Etotal =-8547.350 grad(E)=35.876 E(BOND)=2313.572 E(ANGL)=2060.659 | | E(DIHE)=1542.491 E(IMPR)=235.798 E(VDW )=464.588 E(ELEC)=-15213.535 | | E(HARM)=0.000 E(CDIH)=16.223 E(NCS )=0.000 E(NOE )=32.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=502.110 E(kin)=61.223 temperature=4.252 | | Etotal =501.668 grad(E)=0.774 E(BOND)=86.404 E(ANGL)=48.435 | | E(DIHE)=78.209 E(IMPR)=21.931 E(VDW )=88.122 E(ELEC)=389.352 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=5.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1899.447 E(kin)=7281.788 temperature=505.778 | | Etotal =-9181.236 grad(E)=34.502 E(BOND)=2202.387 E(ANGL)=2075.908 | | E(DIHE)=1489.477 E(IMPR)=247.895 E(VDW )=323.581 E(ELEC)=-15569.194 | | E(HARM)=0.000 E(CDIH)=23.115 E(NCS )=0.000 E(NOE )=25.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1933.296 E(kin)=7191.929 temperature=499.537 | | Etotal =-9125.225 grad(E)=34.907 E(BOND)=2220.571 E(ANGL)=2079.381 | | E(DIHE)=1506.743 E(IMPR)=242.130 E(VDW )=344.211 E(ELEC)=-15564.098 | | E(HARM)=0.000 E(CDIH)=17.365 E(NCS )=0.000 E(NOE )=28.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.138 E(kin)=36.650 temperature=2.546 | | Etotal =42.373 grad(E)=0.242 E(BOND)=42.900 E(ANGL)=29.479 | | E(DIHE)=9.769 E(IMPR)=6.092 E(VDW )=34.592 E(ELEC)=40.484 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=2.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1373.422 E(kin)=7210.045 temperature=500.795 | | Etotal =-8583.468 grad(E)=35.815 E(BOND)=2307.759 E(ANGL)=2061.830 | | E(DIHE)=1540.257 E(IMPR)=236.194 E(VDW )=457.064 E(ELEC)=-15235.445 | | E(HARM)=0.000 E(CDIH)=16.294 E(NCS )=0.000 E(NOE )=32.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=507.239 E(kin)=60.165 temperature=4.179 | | Etotal =505.589 grad(E)=0.788 E(BOND)=87.298 E(ANGL)=47.688 | | E(DIHE)=76.258 E(IMPR)=21.344 E(VDW )=90.576 E(ELEC)=386.553 | | E(HARM)=0.000 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=5.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1965.242 E(kin)=7182.457 temperature=498.879 | | Etotal =-9147.699 grad(E)=34.940 E(BOND)=2258.731 E(ANGL)=2048.186 | | E(DIHE)=1467.010 E(IMPR)=245.114 E(VDW )=335.530 E(ELEC)=-15545.567 | | E(HARM)=0.000 E(CDIH)=14.052 E(NCS )=0.000 E(NOE )=29.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1943.946 E(kin)=7205.095 temperature=500.451 | | Etotal =-9149.041 grad(E)=34.968 E(BOND)=2241.410 E(ANGL)=2044.816 | | E(DIHE)=1478.097 E(IMPR)=239.829 E(VDW )=344.056 E(ELEC)=-15538.922 | | E(HARM)=0.000 E(CDIH)=16.937 E(NCS )=0.000 E(NOE )=24.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.915 E(kin)=42.986 temperature=2.986 | | Etotal =49.311 grad(E)=0.274 E(BOND)=28.655 E(ANGL)=28.695 | | E(DIHE)=9.635 E(IMPR)=5.290 E(VDW )=16.093 E(ELEC)=47.015 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=5.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1406.983 E(kin)=7209.754 temperature=500.775 | | Etotal =-8616.737 grad(E)=35.766 E(BOND)=2303.856 E(ANGL)=2060.829 | | E(DIHE)=1536.601 E(IMPR)=236.408 E(VDW )=450.417 E(ELEC)=-15253.297 | | E(HARM)=0.000 E(CDIH)=16.332 E(NCS )=0.000 E(NOE )=32.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=510.134 E(kin)=59.304 temperature=4.119 | | Etotal =508.366 grad(E)=0.792 E(BOND)=86.398 E(ANGL)=46.956 | | E(DIHE)=75.449 E(IMPR)=20.764 E(VDW )=91.890 E(ELEC)=381.920 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=6.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1863.539 E(kin)=7209.054 temperature=500.726 | | Etotal =-9072.594 grad(E)=34.848 E(BOND)=2209.383 E(ANGL)=2104.790 | | E(DIHE)=1499.376 E(IMPR)=252.852 E(VDW )=433.316 E(ELEC)=-15616.939 | | E(HARM)=0.000 E(CDIH)=10.750 E(NCS )=0.000 E(NOE )=33.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1928.431 E(kin)=7186.980 temperature=499.193 | | Etotal =-9115.411 grad(E)=34.962 E(BOND)=2240.748 E(ANGL)=2075.890 | | E(DIHE)=1491.723 E(IMPR)=249.656 E(VDW )=377.547 E(ELEC)=-15594.762 | | E(HARM)=0.000 E(CDIH)=14.704 E(NCS )=0.000 E(NOE )=29.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.285 E(kin)=46.935 temperature=3.260 | | Etotal =56.783 grad(E)=0.247 E(BOND)=36.449 E(ANGL)=32.747 | | E(DIHE)=12.741 E(IMPR)=7.327 E(VDW )=54.038 E(ELEC)=70.649 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=7.090 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1435.952 E(kin)=7208.489 temperature=500.687 | | Etotal =-8644.441 grad(E)=35.721 E(BOND)=2300.350 E(ANGL)=2061.665 | | E(DIHE)=1534.107 E(IMPR)=237.144 E(VDW )=446.369 E(ELEC)=-15272.267 | | E(HARM)=0.000 E(CDIH)=16.242 E(NCS )=0.000 E(NOE )=31.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=510.004 E(kin)=58.916 temperature=4.092 | | Etotal =507.253 grad(E)=0.794 E(BOND)=85.631 E(ANGL)=46.410 | | E(DIHE)=74.101 E(IMPR)=20.479 E(VDW )=91.736 E(ELEC)=379.677 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=6.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2042.536 E(kin)=7206.982 temperature=500.582 | | Etotal =-9249.518 grad(E)=35.039 E(BOND)=2208.972 E(ANGL)=2142.434 | | E(DIHE)=1497.938 E(IMPR)=236.439 E(VDW )=352.263 E(ELEC)=-15746.059 | | E(HARM)=0.000 E(CDIH)=24.151 E(NCS )=0.000 E(NOE )=34.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1967.951 E(kin)=7221.609 temperature=501.598 | | Etotal =-9189.559 grad(E)=34.872 E(BOND)=2231.852 E(ANGL)=2047.710 | | E(DIHE)=1493.202 E(IMPR)=243.868 E(VDW )=398.478 E(ELEC)=-15654.216 | | E(HARM)=0.000 E(CDIH)=18.000 E(NCS )=0.000 E(NOE )=31.547 | | 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)=59.883 E(kin)=37.164 temperature=2.581 | | Etotal =63.531 grad(E)=0.238 E(BOND)=35.536 E(ANGL)=31.663 | | E(DIHE)=7.702 E(IMPR)=7.173 E(VDW )=18.921 E(ELEC)=47.639 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=5.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1463.952 E(kin)=7209.179 temperature=500.735 | | Etotal =-8673.131 grad(E)=35.676 E(BOND)=2296.745 E(ANGL)=2060.931 | | E(DIHE)=1531.955 E(IMPR)=237.498 E(VDW )=443.848 E(ELEC)=-15292.370 | | E(HARM)=0.000 E(CDIH)=16.334 E(NCS )=0.000 E(NOE )=31.928 | | 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 950 steps ----------------------- | E(kin)+E(total)=510.602 E(kin)=58.049 temperature=4.032 | | Etotal =508.716 grad(E)=0.798 E(BOND)=85.131 E(ANGL)=45.858 | | E(DIHE)=72.722 E(IMPR)=20.057 E(VDW )=90.032 E(ELEC)=379.422 | | E(HARM)=0.000 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=6.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2109.607 E(kin)=7124.638 temperature=494.863 | | Etotal =-9234.245 grad(E)=35.058 E(BOND)=2242.332 E(ANGL)=2022.092 | | E(DIHE)=1498.556 E(IMPR)=247.231 E(VDW )=283.605 E(ELEC)=-15582.614 | | E(HARM)=0.000 E(CDIH)=20.026 E(NCS )=0.000 E(NOE )=34.528 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2143.948 E(kin)=7205.212 temperature=500.459 | | Etotal =-9349.160 grad(E)=34.658 E(BOND)=2206.608 E(ANGL)=2012.766 | | E(DIHE)=1497.353 E(IMPR)=237.522 E(VDW )=374.063 E(ELEC)=-15725.088 | | E(HARM)=0.000 E(CDIH)=16.398 E(NCS )=0.000 E(NOE )=31.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.814 E(kin)=58.097 temperature=4.035 | | Etotal =68.736 grad(E)=0.280 E(BOND)=42.567 E(ANGL)=48.928 | | E(DIHE)=4.019 E(IMPR)=6.226 E(VDW )=51.318 E(ELEC)=84.377 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=4.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1497.952 E(kin)=7208.981 temperature=500.721 | | Etotal =-8706.933 grad(E)=35.625 E(BOND)=2292.238 E(ANGL)=2058.523 | | E(DIHE)=1530.224 E(IMPR)=237.499 E(VDW )=440.359 E(ELEC)=-15314.005 | | E(HARM)=0.000 E(CDIH)=16.337 E(NCS )=0.000 E(NOE )=31.892 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=519.411 E(kin)=58.058 temperature=4.033 | | Etotal =517.491 grad(E)=0.811 E(BOND)=85.798 E(ANGL)=47.199 | | E(DIHE)=71.287 E(IMPR)=19.598 E(VDW )=89.797 E(ELEC)=382.116 | | E(HARM)=0.000 E(CDIH)=4.978 E(NCS )=0.000 E(NOE )=6.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2104.154 E(kin)=7196.180 temperature=499.832 | | Etotal =-9300.334 grad(E)=34.980 E(BOND)=2187.562 E(ANGL)=2038.088 | | E(DIHE)=1468.341 E(IMPR)=219.360 E(VDW )=250.509 E(ELEC)=-15521.171 | | E(HARM)=0.000 E(CDIH)=22.307 E(NCS )=0.000 E(NOE )=34.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2054.654 E(kin)=7199.674 temperature=500.075 | | Etotal =-9254.328 grad(E)=34.796 E(BOND)=2215.146 E(ANGL)=2001.033 | | E(DIHE)=1488.974 E(IMPR)=236.061 E(VDW )=316.791 E(ELEC)=-15559.759 | | E(HARM)=0.000 E(CDIH)=13.816 E(NCS )=0.000 E(NOE )=33.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.155 E(kin)=46.084 temperature=3.201 | | Etotal =51.345 grad(E)=0.288 E(BOND)=30.224 E(ANGL)=28.057 | | E(DIHE)=13.132 E(IMPR)=5.989 E(VDW )=32.106 E(ELEC)=22.462 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=3.621 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1524.461 E(kin)=7208.538 temperature=500.690 | | Etotal =-8732.999 grad(E)=35.586 E(BOND)=2288.567 E(ANGL)=2055.785 | | E(DIHE)=1528.260 E(IMPR)=237.430 E(VDW )=434.475 E(ELEC)=-15325.708 | | E(HARM)=0.000 E(CDIH)=16.217 E(NCS )=0.000 E(NOE )=31.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=520.606 E(kin)=57.578 temperature=3.999 | | Etotal =518.420 grad(E)=0.813 E(BOND)=85.580 E(ANGL)=48.052 | | E(DIHE)=70.180 E(IMPR)=19.173 E(VDW )=91.766 E(ELEC)=376.594 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=6.058 | | 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 581540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2086.212 E(kin)=7146.239 temperature=496.363 | | Etotal =-9232.451 grad(E)=34.861 E(BOND)=2181.947 E(ANGL)=2041.340 | | E(DIHE)=1512.227 E(IMPR)=233.675 E(VDW )=388.893 E(ELEC)=-15636.578 | | E(HARM)=0.000 E(CDIH)=11.919 E(NCS )=0.000 E(NOE )=34.127 | | 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)=-2152.492 E(kin)=7194.297 temperature=499.701 | | Etotal =-9346.789 grad(E)=34.766 E(BOND)=2209.734 E(ANGL)=2015.608 | | E(DIHE)=1491.758 E(IMPR)=226.967 E(VDW )=278.659 E(ELEC)=-15616.379 | | E(HARM)=0.000 E(CDIH)=13.585 E(NCS )=0.000 E(NOE )=33.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.087 E(kin)=55.520 temperature=3.856 | | Etotal =74.842 grad(E)=0.201 E(BOND)=37.249 E(ANGL)=30.417 | | E(DIHE)=20.727 E(IMPR)=14.488 E(VDW )=42.115 E(ELEC)=43.579 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=3.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1553.008 E(kin)=7207.890 temperature=500.645 | | Etotal =-8760.899 grad(E)=35.549 E(BOND)=2284.984 E(ANGL)=2053.959 | | E(DIHE)=1526.601 E(IMPR)=236.955 E(VDW )=427.392 E(ELEC)=-15338.920 | | E(HARM)=0.000 E(CDIH)=16.098 E(NCS )=0.000 E(NOE )=32.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=525.308 E(kin)=57.563 temperature=3.998 | | Etotal =522.631 grad(E)=0.814 E(BOND)=85.579 E(ANGL)=48.126 | | E(DIHE)=69.128 E(IMPR)=19.110 E(VDW )=95.772 E(ELEC)=372.999 | | E(HARM)=0.000 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=5.966 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2075.070 E(kin)=7197.499 temperature=499.924 | | Etotal =-9272.569 grad(E)=34.826 E(BOND)=2165.735 E(ANGL)=2072.471 | | E(DIHE)=1487.332 E(IMPR)=235.572 E(VDW )=273.192 E(ELEC)=-15557.947 | | E(HARM)=0.000 E(CDIH)=13.572 E(NCS )=0.000 E(NOE )=37.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2060.702 E(kin)=7198.383 temperature=499.985 | | Etotal =-9259.084 grad(E)=34.909 E(BOND)=2212.570 E(ANGL)=2029.999 | | E(DIHE)=1492.585 E(IMPR)=238.019 E(VDW )=372.993 E(ELEC)=-15652.558 | | E(HARM)=0.000 E(CDIH)=16.908 E(NCS )=0.000 E(NOE )=30.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.119 E(kin)=44.089 temperature=3.062 | | Etotal =42.417 grad(E)=0.211 E(BOND)=39.479 E(ANGL)=28.562 | | E(DIHE)=12.244 E(IMPR)=8.295 E(VDW )=37.109 E(ELEC)=37.622 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=2.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1575.082 E(kin)=7207.477 temperature=500.617 | | Etotal =-8782.559 grad(E)=35.521 E(BOND)=2281.835 E(ANGL)=2052.917 | | E(DIHE)=1525.122 E(IMPR)=237.001 E(VDW )=425.027 E(ELEC)=-15352.557 | | E(HARM)=0.000 E(CDIH)=16.133 E(NCS )=0.000 E(NOE )=31.963 | | 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 1150 steps ----------------------- | E(kin)+E(total)=524.097 E(kin)=57.076 temperature=3.964 | | Etotal =521.217 grad(E)=0.808 E(BOND)=85.388 E(ANGL)=47.695 | | E(DIHE)=68.011 E(IMPR)=18.771 E(VDW )=94.638 E(ELEC)=370.448 | | E(HARM)=0.000 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=5.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2089.669 E(kin)=7166.811 temperature=497.792 | | Etotal =-9256.480 grad(E)=35.028 E(BOND)=2216.968 E(ANGL)=2034.130 | | E(DIHE)=1474.060 E(IMPR)=224.048 E(VDW )=262.671 E(ELEC)=-15519.924 | | E(HARM)=0.000 E(CDIH)=12.272 E(NCS )=0.000 E(NOE )=39.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2046.703 E(kin)=7200.215 temperature=500.112 | | Etotal =-9246.919 grad(E)=35.004 E(BOND)=2220.523 E(ANGL)=2021.669 | | E(DIHE)=1476.617 E(IMPR)=228.732 E(VDW )=284.528 E(ELEC)=-15527.515 | | E(HARM)=0.000 E(CDIH)=16.830 E(NCS )=0.000 E(NOE )=31.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.989 E(kin)=41.322 temperature=2.870 | | Etotal =46.771 grad(E)=0.155 E(BOND)=37.126 E(ANGL)=32.839 | | E(DIHE)=5.016 E(IMPR)=7.060 E(VDW )=32.753 E(ELEC)=37.473 | | E(HARM)=0.000 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=5.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1594.733 E(kin)=7207.174 temperature=500.596 | | Etotal =-8801.907 grad(E)=35.499 E(BOND)=2279.281 E(ANGL)=2051.615 | | E(DIHE)=1523.101 E(IMPR)=236.657 E(VDW )=419.173 E(ELEC)=-15359.847 | | E(HARM)=0.000 E(CDIH)=16.162 E(NCS )=0.000 E(NOE )=31.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=521.675 E(kin)=56.526 temperature=3.926 | | Etotal =518.700 grad(E)=0.798 E(BOND)=84.822 E(ANGL)=47.581 | | E(DIHE)=67.289 E(IMPR)=18.506 E(VDW )=97.037 E(ELEC)=364.410 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=5.853 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1960.722 E(kin)=7191.088 temperature=499.478 | | Etotal =-9151.810 grad(E)=35.294 E(BOND)=2219.637 E(ANGL)=2048.843 | | E(DIHE)=1517.206 E(IMPR)=237.713 E(VDW )=242.373 E(ELEC)=-15469.498 | | E(HARM)=0.000 E(CDIH)=14.768 E(NCS )=0.000 E(NOE )=37.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2027.926 E(kin)=7183.813 temperature=498.973 | | Etotal =-9211.739 grad(E)=35.034 E(BOND)=2222.383 E(ANGL)=2054.659 | | E(DIHE)=1494.553 E(IMPR)=234.990 E(VDW )=199.437 E(ELEC)=-15454.655 | | E(HARM)=0.000 E(CDIH)=15.735 E(NCS )=0.000 E(NOE )=21.158 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.791 E(kin)=39.807 temperature=2.765 | | Etotal =56.646 grad(E)=0.337 E(BOND)=32.440 E(ANGL)=34.824 | | E(DIHE)=17.052 E(IMPR)=5.939 E(VDW )=34.995 E(ELEC)=35.274 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=6.862 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1612.060 E(kin)=7206.240 temperature=500.531 | | Etotal =-8818.300 grad(E)=35.481 E(BOND)=2277.005 E(ANGL)=2051.737 | | E(DIHE)=1521.959 E(IMPR)=236.590 E(VDW )=410.383 E(ELEC)=-15363.639 | | E(HARM)=0.000 E(CDIH)=16.145 E(NCS )=0.000 E(NOE )=31.520 | | 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 1250 steps ----------------------- | E(kin)+E(total)=518.194 E(kin)=56.140 temperature=3.899 | | Etotal =514.651 grad(E)=0.790 E(BOND)=84.104 E(ANGL)=47.141 | | E(DIHE)=66.254 E(IMPR)=18.174 E(VDW )=104.607 E(ELEC)=357.600 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=6.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2000.537 E(kin)=7155.254 temperature=496.989 | | Etotal =-9155.790 grad(E)=35.370 E(BOND)=2265.165 E(ANGL)=2045.666 | | E(DIHE)=1475.329 E(IMPR)=225.384 E(VDW )=256.951 E(ELEC)=-15466.690 | | E(HARM)=0.000 E(CDIH)=10.635 E(NCS )=0.000 E(NOE )=31.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2019.091 E(kin)=7203.555 temperature=500.344 | | Etotal =-9222.647 grad(E)=35.033 E(BOND)=2221.842 E(ANGL)=2045.256 | | E(DIHE)=1481.766 E(IMPR)=239.672 E(VDW )=242.799 E(ELEC)=-15498.227 | | E(HARM)=0.000 E(CDIH)=13.665 E(NCS )=0.000 E(NOE )=30.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.221 E(kin)=43.839 temperature=3.045 | | Etotal =47.017 grad(E)=0.346 E(BOND)=30.735 E(ANGL)=31.199 | | E(DIHE)=14.681 E(IMPR)=8.755 E(VDW )=12.144 E(ELEC)=41.929 | | E(HARM)=0.000 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=4.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1627.715 E(kin)=7206.137 temperature=500.524 | | Etotal =-8833.852 grad(E)=35.463 E(BOND)=2274.883 E(ANGL)=2051.488 | | E(DIHE)=1520.413 E(IMPR)=236.708 E(VDW )=403.938 E(ELEC)=-15368.815 | | E(HARM)=0.000 E(CDIH)=16.049 E(NCS )=0.000 E(NOE )=31.484 | | 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 1300 steps ----------------------- | E(kin)+E(total)=514.150 E(kin)=55.720 temperature=3.870 | | Etotal =510.696 grad(E)=0.782 E(BOND)=83.368 E(ANGL)=46.645 | | E(DIHE)=65.489 E(IMPR)=17.913 E(VDW )=107.546 E(ELEC)=351.706 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=6.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1912.377 E(kin)=7233.173 temperature=502.401 | | Etotal =-9145.550 grad(E)=35.087 E(BOND)=2194.113 E(ANGL)=2119.200 | | E(DIHE)=1494.923 E(IMPR)=232.361 E(VDW )=279.773 E(ELEC)=-15508.646 | | E(HARM)=0.000 E(CDIH)=10.935 E(NCS )=0.000 E(NOE )=31.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1952.746 E(kin)=7188.825 temperature=499.321 | | Etotal =-9141.571 grad(E)=35.113 E(BOND)=2231.811 E(ANGL)=2045.442 | | E(DIHE)=1488.778 E(IMPR)=232.901 E(VDW )=294.645 E(ELEC)=-15484.931 | | E(HARM)=0.000 E(CDIH)=16.791 E(NCS )=0.000 E(NOE )=32.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.003 E(kin)=49.416 temperature=3.432 | | Etotal =55.996 grad(E)=0.363 E(BOND)=40.931 E(ANGL)=42.580 | | E(DIHE)=6.700 E(IMPR)=4.301 E(VDW )=41.032 E(ELEC)=53.448 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=3.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1639.754 E(kin)=7205.496 temperature=500.479 | | Etotal =-8845.249 grad(E)=35.451 E(BOND)=2273.288 E(ANGL)=2051.264 | | E(DIHE)=1519.241 E(IMPR)=236.567 E(VDW )=399.890 E(ELEC)=-15373.116 | | E(HARM)=0.000 E(CDIH)=16.077 E(NCS )=0.000 E(NOE )=31.540 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=508.292 E(kin)=55.595 temperature=3.862 | | Etotal =504.622 grad(E)=0.774 E(BOND)=82.590 E(ANGL)=46.515 | | E(DIHE)=64.555 E(IMPR)=17.613 E(VDW )=107.824 E(ELEC)=345.980 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=6.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1902.492 E(kin)=7209.931 temperature=500.787 | | Etotal =-9112.422 grad(E)=34.962 E(BOND)=2229.593 E(ANGL)=2039.293 | | E(DIHE)=1471.188 E(IMPR)=238.387 E(VDW )=275.540 E(ELEC)=-15411.900 | | E(HARM)=0.000 E(CDIH)=16.546 E(NCS )=0.000 E(NOE )=28.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1911.358 E(kin)=7196.349 temperature=499.844 | | Etotal =-9107.707 grad(E)=35.214 E(BOND)=2238.331 E(ANGL)=2062.813 | | E(DIHE)=1485.736 E(IMPR)=228.605 E(VDW )=248.248 E(ELEC)=-15413.237 | | E(HARM)=0.000 E(CDIH)=12.451 E(NCS )=0.000 E(NOE )=29.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.164 E(kin)=42.444 temperature=2.948 | | Etotal =43.337 grad(E)=0.299 E(BOND)=43.053 E(ANGL)=28.558 | | E(DIHE)=9.782 E(IMPR)=8.816 E(VDW )=18.602 E(ELEC)=34.810 | | E(HARM)=0.000 E(CDIH)=3.379 E(NCS )=0.000 E(NOE )=7.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1649.454 E(kin)=7205.169 temperature=500.456 | | Etotal =-8854.623 grad(E)=35.442 E(BOND)=2272.040 E(ANGL)=2051.676 | | E(DIHE)=1518.045 E(IMPR)=236.283 E(VDW )=394.474 E(ELEC)=-15374.549 | | E(HARM)=0.000 E(CDIH)=15.947 E(NCS )=0.000 E(NOE )=31.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=501.676 E(kin)=55.206 temperature=3.834 | | Etotal =497.984 grad(E)=0.763 E(BOND)=81.766 E(ANGL)=46.044 | | E(DIHE)=63.723 E(IMPR)=17.438 E(VDW )=109.613 E(ELEC)=339.891 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=6.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1952.918 E(kin)=7247.311 temperature=503.383 | | Etotal =-9200.229 grad(E)=34.871 E(BOND)=2176.683 E(ANGL)=2078.444 | | E(DIHE)=1460.720 E(IMPR)=233.096 E(VDW )=224.195 E(ELEC)=-15415.399 | | E(HARM)=0.000 E(CDIH)=16.412 E(NCS )=0.000 E(NOE )=25.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1890.707 E(kin)=7206.110 temperature=500.522 | | Etotal =-9096.817 grad(E)=35.293 E(BOND)=2239.539 E(ANGL)=2059.068 | | E(DIHE)=1460.871 E(IMPR)=232.786 E(VDW )=310.468 E(ELEC)=-15446.210 | | E(HARM)=0.000 E(CDIH)=14.838 E(NCS )=0.000 E(NOE )=31.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.535 E(kin)=36.740 temperature=2.552 | | Etotal =48.078 grad(E)=0.224 E(BOND)=35.342 E(ANGL)=31.540 | | E(DIHE)=8.766 E(IMPR)=4.802 E(VDW )=31.219 E(ELEC)=36.972 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=2.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1657.773 E(kin)=7205.201 temperature=500.459 | | Etotal =-8862.974 grad(E)=35.437 E(BOND)=2270.919 E(ANGL)=2051.931 | | E(DIHE)=1516.073 E(IMPR)=236.162 E(VDW )=391.577 E(ELEC)=-15377.020 | | E(HARM)=0.000 E(CDIH)=15.909 E(NCS )=0.000 E(NOE )=31.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=494.931 E(kin)=54.673 temperature=3.797 | | Etotal =491.396 grad(E)=0.752 E(BOND)=80.830 E(ANGL)=45.641 | | E(DIHE)=63.498 E(IMPR)=17.170 E(VDW )=108.947 E(ELEC)=334.306 | | E(HARM)=0.000 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=6.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1904.984 E(kin)=7215.517 temperature=501.175 | | Etotal =-9120.501 grad(E)=35.114 E(BOND)=2220.717 E(ANGL)=2056.607 | | E(DIHE)=1489.555 E(IMPR)=263.941 E(VDW )=229.435 E(ELEC)=-15426.634 | | E(HARM)=0.000 E(CDIH)=8.532 E(NCS )=0.000 E(NOE )=37.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1962.917 E(kin)=7192.067 temperature=499.546 | | Etotal =-9154.983 grad(E)=35.221 E(BOND)=2231.147 E(ANGL)=2070.384 | | E(DIHE)=1479.390 E(IMPR)=243.485 E(VDW )=226.953 E(ELEC)=-15448.120 | | E(HARM)=0.000 E(CDIH)=12.278 E(NCS )=0.000 E(NOE )=29.499 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.973 E(kin)=36.467 temperature=2.533 | | Etotal =49.155 grad(E)=0.288 E(BOND)=38.123 E(ANGL)=30.443 | | E(DIHE)=12.702 E(IMPR)=9.876 E(VDW )=31.026 E(ELEC)=27.962 | | E(HARM)=0.000 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=6.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1667.944 E(kin)=7204.764 temperature=500.428 | | Etotal =-8872.708 grad(E)=35.430 E(BOND)=2269.593 E(ANGL)=2052.546 | | E(DIHE)=1514.851 E(IMPR)=236.407 E(VDW )=386.090 E(ELEC)=-15379.390 | | E(HARM)=0.000 E(CDIH)=15.788 E(NCS )=0.000 E(NOE )=31.408 | | 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 1500 steps ----------------------- | E(kin)+E(total)=489.710 E(kin)=54.216 temperature=3.766 | | Etotal =486.054 grad(E)=0.742 E(BOND)=80.094 E(ANGL)=45.338 | | E(DIHE)=62.820 E(IMPR)=17.028 E(VDW )=111.261 E(ELEC)=328.974 | | E(HARM)=0.000 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=6.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1896.815 E(kin)=7156.823 temperature=497.098 | | Etotal =-9053.638 grad(E)=35.206 E(BOND)=2301.748 E(ANGL)=2068.740 | | E(DIHE)=1490.327 E(IMPR)=233.411 E(VDW )=267.581 E(ELEC)=-15462.920 | | E(HARM)=0.000 E(CDIH)=20.536 E(NCS )=0.000 E(NOE )=26.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1934.703 E(kin)=7196.061 temperature=499.824 | | Etotal =-9130.764 grad(E)=35.304 E(BOND)=2241.276 E(ANGL)=2076.825 | | E(DIHE)=1497.836 E(IMPR)=245.128 E(VDW )=228.733 E(ELEC)=-15471.277 | | E(HARM)=0.000 E(CDIH)=15.234 E(NCS )=0.000 E(NOE )=35.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.196 E(kin)=41.820 temperature=2.905 | | Etotal =48.693 grad(E)=0.347 E(BOND)=32.164 E(ANGL)=31.749 | | E(DIHE)=11.196 E(IMPR)=15.823 E(VDW )=42.807 E(ELEC)=22.612 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=6.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1676.549 E(kin)=7204.483 temperature=500.409 | | Etotal =-8881.032 grad(E)=35.426 E(BOND)=2268.680 E(ANGL)=2053.329 | | E(DIHE)=1514.302 E(IMPR)=236.688 E(VDW )=381.014 E(ELEC)=-15382.354 | | E(HARM)=0.000 E(CDIH)=15.770 E(NCS )=0.000 E(NOE )=31.539 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=484.061 E(kin)=53.883 temperature=3.743 | | Etotal =480.399 grad(E)=0.733 E(BOND)=79.161 E(ANGL)=45.168 | | E(DIHE)=61.904 E(IMPR)=17.060 E(VDW )=113.189 E(ELEC)=324.057 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=6.176 | | 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 577328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1857.962 E(kin)=7233.949 temperature=502.455 | | Etotal =-9091.911 grad(E)=35.133 E(BOND)=2281.175 E(ANGL)=2002.792 | | E(DIHE)=1498.251 E(IMPR)=237.330 E(VDW )=302.675 E(ELEC)=-15459.004 | | E(HARM)=0.000 E(CDIH)=19.407 E(NCS )=0.000 E(NOE )=25.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1867.801 E(kin)=7196.167 temperature=499.831 | | Etotal =-9063.967 grad(E)=35.351 E(BOND)=2249.368 E(ANGL)=2050.711 | | E(DIHE)=1502.976 E(IMPR)=234.089 E(VDW )=285.159 E(ELEC)=-15430.177 | | E(HARM)=0.000 E(CDIH)=15.594 E(NCS )=0.000 E(NOE )=28.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.683 E(kin)=33.729 temperature=2.343 | | Etotal =36.168 grad(E)=0.232 E(BOND)=30.785 E(ANGL)=48.528 | | E(DIHE)=11.012 E(IMPR)=4.685 E(VDW )=17.138 E(ELEC)=20.989 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=5.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1682.526 E(kin)=7204.223 temperature=500.391 | | Etotal =-8886.749 grad(E)=35.423 E(BOND)=2268.076 E(ANGL)=2053.248 | | E(DIHE)=1513.948 E(IMPR)=236.607 E(VDW )=378.018 E(ELEC)=-15383.849 | | E(HARM)=0.000 E(CDIH)=15.765 E(NCS )=0.000 E(NOE )=31.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=477.607 E(kin)=53.388 temperature=3.708 | | Etotal =473.947 grad(E)=0.723 E(BOND)=78.177 E(ANGL)=45.279 | | E(DIHE)=60.992 E(IMPR)=16.818 E(VDW )=112.689 E(ELEC)=319.084 | | E(HARM)=0.000 E(CDIH)=4.839 E(NCS )=0.000 E(NOE )=6.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1922.866 E(kin)=7209.183 temperature=500.735 | | Etotal =-9132.049 grad(E)=35.082 E(BOND)=2236.097 E(ANGL)=1994.875 | | E(DIHE)=1462.920 E(IMPR)=215.452 E(VDW )=96.464 E(ELEC)=-15181.207 | | E(HARM)=0.000 E(CDIH)=17.599 E(NCS )=0.000 E(NOE )=25.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1937.356 E(kin)=7205.117 temperature=500.453 | | Etotal =-9142.473 grad(E)=35.296 E(BOND)=2241.981 E(ANGL)=2021.087 | | E(DIHE)=1473.285 E(IMPR)=225.874 E(VDW )=195.562 E(ELEC)=-15341.018 | | E(HARM)=0.000 E(CDIH)=17.229 E(NCS )=0.000 E(NOE )=23.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.556 E(kin)=55.773 temperature=3.874 | | Etotal =57.942 grad(E)=0.409 E(BOND)=30.710 E(ANGL)=49.059 | | E(DIHE)=12.048 E(IMPR)=12.983 E(VDW )=48.964 E(ELEC)=88.063 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=2.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1690.248 E(kin)=7204.250 temperature=500.392 | | Etotal =-8894.498 grad(E)=35.419 E(BOND)=2267.285 E(ANGL)=2052.273 | | E(DIHE)=1512.716 E(IMPR)=236.281 E(VDW )=372.489 E(ELEC)=-15382.551 | | E(HARM)=0.000 E(CDIH)=15.809 E(NCS )=0.000 E(NOE )=31.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=472.375 E(kin)=53.462 temperature=3.713 | | Etotal =468.873 grad(E)=0.715 E(BOND)=77.298 E(ANGL)=45.732 | | E(DIHE)=60.501 E(IMPR)=16.816 E(VDW )=115.607 E(ELEC)=314.671 | | E(HARM)=0.000 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=6.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1701.226 E(kin)=7213.735 temperature=501.051 | | Etotal =-8914.961 grad(E)=35.940 E(BOND)=2265.097 E(ANGL)=2057.652 | | E(DIHE)=1485.661 E(IMPR)=229.495 E(VDW )=173.810 E(ELEC)=-15170.871 | | E(HARM)=0.000 E(CDIH)=13.292 E(NCS )=0.000 E(NOE )=30.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1791.619 E(kin)=7173.916 temperature=498.286 | | Etotal =-8965.534 grad(E)=35.533 E(BOND)=2264.556 E(ANGL)=2026.058 | | E(DIHE)=1475.593 E(IMPR)=215.831 E(VDW )=160.765 E(ELEC)=-15145.597 | | E(HARM)=0.000 E(CDIH)=14.155 E(NCS )=0.000 E(NOE )=23.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.092 E(kin)=44.076 temperature=3.061 | | Etotal =77.106 grad(E)=0.380 E(BOND)=29.957 E(ANGL)=36.085 | | E(DIHE)=6.645 E(IMPR)=9.098 E(VDW )=40.586 E(ELEC)=18.970 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=3.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1693.230 E(kin)=7203.358 temperature=500.331 | | Etotal =-8896.587 grad(E)=35.423 E(BOND)=2267.205 E(ANGL)=2051.502 | | E(DIHE)=1511.624 E(IMPR)=235.680 E(VDW )=366.262 E(ELEC)=-15375.581 | | E(HARM)=0.000 E(CDIH)=15.760 E(NCS )=0.000 E(NOE )=30.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=465.856 E(kin)=53.456 temperature=3.713 | | Etotal =462.271 grad(E)=0.708 E(BOND)=76.327 E(ANGL)=45.692 | | E(DIHE)=59.944 E(IMPR)=16.995 E(VDW )=119.582 E(ELEC)=312.601 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=6.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1733.991 E(kin)=7276.522 temperature=505.412 | | Etotal =-9010.513 grad(E)=35.699 E(BOND)=2251.995 E(ANGL)=2064.925 | | E(DIHE)=1465.351 E(IMPR)=225.224 E(VDW )=170.155 E(ELEC)=-15236.607 | | E(HARM)=0.000 E(CDIH)=8.848 E(NCS )=0.000 E(NOE )=39.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1719.817 E(kin)=7204.127 temperature=500.384 | | Etotal =-8923.944 grad(E)=35.646 E(BOND)=2284.416 E(ANGL)=2044.031 | | E(DIHE)=1479.473 E(IMPR)=217.245 E(VDW )=162.341 E(ELEC)=-15158.546 | | E(HARM)=0.000 E(CDIH)=11.412 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.191 E(kin)=34.143 temperature=2.371 | | Etotal =36.085 grad(E)=0.235 E(BOND)=28.189 E(ANGL)=31.483 | | E(DIHE)=8.857 E(IMPR)=4.643 E(VDW )=16.118 E(ELEC)=22.751 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=9.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1693.989 E(kin)=7203.380 temperature=500.332 | | Etotal =-8897.369 grad(E)=35.429 E(BOND)=2267.697 E(ANGL)=2051.288 | | E(DIHE)=1510.705 E(IMPR)=235.153 E(VDW )=360.436 E(ELEC)=-15369.380 | | E(HARM)=0.000 E(CDIH)=15.636 E(NCS )=0.000 E(NOE )=31.095 | | 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 1750 steps ----------------------- | E(kin)+E(total)=459.177 E(kin)=53.002 temperature=3.681 | | Etotal =455.683 grad(E)=0.700 E(BOND)=75.434 E(ANGL)=45.365 | | E(DIHE)=59.343 E(IMPR)=17.048 E(VDW )=122.690 E(ELEC)=310.241 | | E(HARM)=0.000 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=6.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1787.459 E(kin)=7230.072 temperature=502.186 | | Etotal =-9017.530 grad(E)=35.616 E(BOND)=2229.478 E(ANGL)=2047.424 | | E(DIHE)=1467.397 E(IMPR)=227.708 E(VDW )=73.539 E(ELEC)=-15113.132 | | E(HARM)=0.000 E(CDIH)=28.928 E(NCS )=0.000 E(NOE )=21.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1806.628 E(kin)=7204.047 temperature=500.378 | | Etotal =-9010.675 grad(E)=35.572 E(BOND)=2276.540 E(ANGL)=2026.085 | | E(DIHE)=1476.167 E(IMPR)=221.221 E(VDW )=155.956 E(ELEC)=-15207.921 | | E(HARM)=0.000 E(CDIH)=17.038 E(NCS )=0.000 E(NOE )=24.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.592 E(kin)=37.993 temperature=2.639 | | Etotal =38.604 grad(E)=0.215 E(BOND)=26.424 E(ANGL)=28.920 | | E(DIHE)=5.679 E(IMPR)=10.430 E(VDW )=38.549 E(ELEC)=67.196 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=7.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1697.118 E(kin)=7203.398 temperature=500.333 | | Etotal =-8900.517 grad(E)=35.433 E(BOND)=2267.943 E(ANGL)=2050.588 | | E(DIHE)=1509.746 E(IMPR)=234.766 E(VDW )=354.756 E(ELEC)=-15364.895 | | E(HARM)=0.000 E(CDIH)=15.675 E(NCS )=0.000 E(NOE )=30.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=453.152 E(kin)=52.643 temperature=3.656 | | Etotal =449.741 grad(E)=0.692 E(BOND)=74.524 E(ANGL)=45.180 | | E(DIHE)=58.795 E(IMPR)=17.053 E(VDW )=125.719 E(ELEC)=307.254 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=6.612 | | 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 579050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1931.331 E(kin)=7117.561 temperature=494.371 | | Etotal =-9048.892 grad(E)=35.679 E(BOND)=2297.753 E(ANGL)=2018.217 | | E(DIHE)=1478.908 E(IMPR)=208.121 E(VDW )=162.470 E(ELEC)=-15255.955 | | E(HARM)=0.000 E(CDIH)=16.985 E(NCS )=0.000 E(NOE )=24.608 | | 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)=-1869.442 E(kin)=7213.193 temperature=501.014 | | Etotal =-9082.635 grad(E)=35.525 E(BOND)=2275.311 E(ANGL)=2023.147 | | E(DIHE)=1486.252 E(IMPR)=221.672 E(VDW )=151.385 E(ELEC)=-15283.851 | | E(HARM)=0.000 E(CDIH)=14.502 E(NCS )=0.000 E(NOE )=28.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.275 E(kin)=42.317 temperature=2.939 | | Etotal =63.349 grad(E)=0.282 E(BOND)=31.898 E(ANGL)=46.974 | | E(DIHE)=8.767 E(IMPR)=10.312 E(VDW )=30.568 E(ELEC)=94.529 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=6.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1701.776 E(kin)=7203.663 temperature=500.352 | | Etotal =-8905.439 grad(E)=35.436 E(BOND)=2268.142 E(ANGL)=2049.847 | | E(DIHE)=1509.111 E(IMPR)=234.412 E(VDW )=349.259 E(ELEC)=-15362.705 | | E(HARM)=0.000 E(CDIH)=15.643 E(NCS )=0.000 E(NOE )=30.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=447.944 E(kin)=52.415 temperature=3.641 | | Etotal =444.726 grad(E)=0.684 E(BOND)=73.706 E(ANGL)=45.448 | | E(DIHE)=58.138 E(IMPR)=17.039 E(VDW )=128.417 E(ELEC)=303.756 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=6.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1820.506 E(kin)=7195.785 temperature=499.805 | | Etotal =-9016.292 grad(E)=35.771 E(BOND)=2304.289 E(ANGL)=2002.842 | | E(DIHE)=1466.116 E(IMPR)=223.183 E(VDW )=228.352 E(ELEC)=-15275.687 | | E(HARM)=0.000 E(CDIH)=6.712 E(NCS )=0.000 E(NOE )=27.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1821.850 E(kin)=7187.782 temperature=499.249 | | Etotal =-9009.632 grad(E)=35.539 E(BOND)=2268.008 E(ANGL)=2009.451 | | E(DIHE)=1477.976 E(IMPR)=215.135 E(VDW )=221.153 E(ELEC)=-15243.048 | | E(HARM)=0.000 E(CDIH)=14.103 E(NCS )=0.000 E(NOE )=27.590 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.755 E(kin)=32.559 temperature=2.262 | | Etotal =36.358 grad(E)=0.235 E(BOND)=26.929 E(ANGL)=28.806 | | E(DIHE)=6.892 E(IMPR)=10.212 E(VDW )=26.522 E(ELEC)=41.281 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=4.668 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-1704.935 E(kin)=7203.245 temperature=500.323 | | Etotal =-8908.181 grad(E)=35.438 E(BOND)=2268.138 E(ANGL)=2048.784 | | E(DIHE)=1508.291 E(IMPR)=233.905 E(VDW )=345.888 E(ELEC)=-15359.556 | | E(HARM)=0.000 E(CDIH)=15.603 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=442.473 E(kin)=52.052 temperature=3.615 | | Etotal =439.192 grad(E)=0.676 E(BOND)=72.861 E(ANGL)=45.550 | | E(DIHE)=57.595 E(IMPR)=17.174 E(VDW )=128.437 E(ELEC)=300.419 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=6.605 | | 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 581360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1936.554 E(kin)=7230.327 temperature=502.204 | | Etotal =-9166.881 grad(E)=35.586 E(BOND)=2274.347 E(ANGL)=2011.526 | | E(DIHE)=1455.793 E(IMPR)=227.992 E(VDW )=245.464 E(ELEC)=-15451.219 | | E(HARM)=0.000 E(CDIH)=28.073 E(NCS )=0.000 E(NOE )=41.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1886.585 E(kin)=7214.007 temperature=501.070 | | Etotal =-9100.592 grad(E)=35.451 E(BOND)=2262.752 E(ANGL)=2021.576 | | E(DIHE)=1463.364 E(IMPR)=218.239 E(VDW )=250.128 E(ELEC)=-15362.608 | | E(HARM)=0.000 E(CDIH)=13.769 E(NCS )=0.000 E(NOE )=32.189 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.596 E(kin)=48.207 temperature=3.348 | | Etotal =55.883 grad(E)=0.428 E(BOND)=37.353 E(ANGL)=43.286 | | E(DIHE)=8.996 E(IMPR)=5.769 E(VDW )=32.110 E(ELEC)=64.797 | | E(HARM)=0.000 E(CDIH)=4.790 E(NCS )=0.000 E(NOE )=6.317 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-1709.593 E(kin)=7203.521 temperature=500.342 | | Etotal =-8913.114 grad(E)=35.439 E(BOND)=2268.000 E(ANGL)=2048.086 | | E(DIHE)=1507.139 E(IMPR)=233.503 E(VDW )=343.433 E(ELEC)=-15359.634 | | E(HARM)=0.000 E(CDIH)=15.556 E(NCS )=0.000 E(NOE )=30.803 | | 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 1950 steps ----------------------- | E(kin)+E(total)=437.729 E(kin)=51.985 temperature=3.611 | | Etotal =434.682 grad(E)=0.671 E(BOND)=72.174 E(ANGL)=45.696 | | E(DIHE)=57.311 E(IMPR)=17.158 E(VDW )=127.783 E(ELEC)=296.724 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=6.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1823.898 E(kin)=7147.062 temperature=496.420 | | Etotal =-8970.960 grad(E)=36.213 E(BOND)=2286.736 E(ANGL)=2054.220 | | E(DIHE)=1471.544 E(IMPR)=222.191 E(VDW )=156.758 E(ELEC)=-15201.193 | | E(HARM)=0.000 E(CDIH)=18.089 E(NCS )=0.000 E(NOE )=20.694 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1894.650 E(kin)=7184.529 temperature=499.023 | | Etotal =-9079.179 grad(E)=35.442 E(BOND)=2253.187 E(ANGL)=2029.296 | | E(DIHE)=1474.466 E(IMPR)=221.423 E(VDW )=229.407 E(ELEC)=-15331.604 | | E(HARM)=0.000 E(CDIH)=15.222 E(NCS )=0.000 E(NOE )=29.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.077 E(kin)=49.010 temperature=3.404 | | Etotal =66.339 grad(E)=0.416 E(BOND)=34.086 E(ANGL)=40.723 | | E(DIHE)=5.816 E(IMPR)=5.507 E(VDW )=55.008 E(ELEC)=91.592 | | E(HARM)=0.000 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=7.136 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-1714.220 E(kin)=7203.046 temperature=500.309 | | Etotal =-8917.266 grad(E)=35.439 E(BOND)=2267.630 E(ANGL)=2047.616 | | E(DIHE)=1506.323 E(IMPR)=233.201 E(VDW )=340.582 E(ELEC)=-15358.934 | | E(HARM)=0.000 E(CDIH)=15.548 E(NCS )=0.000 E(NOE )=30.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=433.243 E(kin)=51.997 temperature=3.612 | | Etotal =430.125 grad(E)=0.666 E(BOND)=71.507 E(ANGL)=45.673 | | E(DIHE)=56.827 E(IMPR)=17.069 E(VDW )=127.722 E(ELEC)=293.382 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=6.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4830 SELRPN: 0 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/ps] : 0.00212 -0.03135 0.00639 ang. mom. [amu A/ps] : 21332.44137-212358.89647 -92294.75039 kin. ener. [Kcal/mol] : 0.29673 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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 12550 exclusions, 4287 interactions(1-4) and 8263 GB exclusions NBONDS: found 582118 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)=-652.518 E(kin)=7242.731 temperature=503.065 | | Etotal =-7895.249 grad(E)=35.594 E(BOND)=2237.971 E(ANGL)=2108.791 | | E(DIHE)=2452.574 E(IMPR)=311.067 E(VDW )=156.758 E(ELEC)=-15201.193 | | E(HARM)=0.000 E(CDIH)=18.089 E(NCS )=0.000 E(NOE )=20.694 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-874.826 E(kin)=7173.525 temperature=498.258 | | Etotal =-8048.351 grad(E)=35.923 E(BOND)=2325.882 E(ANGL)=2106.265 | | E(DIHE)=2304.293 E(IMPR)=255.928 E(VDW )=190.263 E(ELEC)=-15279.945 | | E(HARM)=0.000 E(CDIH)=8.593 E(NCS )=0.000 E(NOE )=40.371 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-792.363 E(kin)=7225.378 temperature=501.860 | | Etotal =-8017.741 grad(E)=35.900 E(BOND)=2295.384 E(ANGL)=2082.294 | | E(DIHE)=2343.477 E(IMPR)=281.276 E(VDW )=201.653 E(ELEC)=-15269.936 | | E(HARM)=0.000 E(CDIH)=15.012 E(NCS )=0.000 E(NOE )=33.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.348 E(kin)=57.756 temperature=4.012 | | Etotal =74.551 grad(E)=0.329 E(BOND)=48.444 E(ANGL)=33.638 | | E(DIHE)=38.622 E(IMPR)=11.896 E(VDW )=23.475 E(ELEC)=43.079 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=8.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-934.489 E(kin)=7212.528 temperature=500.967 | | Etotal =-8147.017 grad(E)=35.983 E(BOND)=2256.489 E(ANGL)=2041.577 | | E(DIHE)=2315.711 E(IMPR)=275.346 E(VDW )=163.287 E(ELEC)=-15242.860 | | E(HARM)=0.000 E(CDIH)=10.954 E(NCS )=0.000 E(NOE )=32.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-910.599 E(kin)=7207.890 temperature=500.645 | | Etotal =-8118.490 grad(E)=35.766 E(BOND)=2276.610 E(ANGL)=2058.157 | | E(DIHE)=2314.970 E(IMPR)=262.477 E(VDW )=159.664 E(ELEC)=-15237.992 | | E(HARM)=0.000 E(CDIH)=14.067 E(NCS )=0.000 E(NOE )=33.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.051 E(kin)=48.300 temperature=3.355 | | Etotal =50.893 grad(E)=0.317 E(BOND)=46.724 E(ANGL)=34.827 | | E(DIHE)=10.296 E(IMPR)=9.079 E(VDW )=32.829 E(ELEC)=50.174 | | E(HARM)=0.000 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=5.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-851.481 E(kin)=7216.634 temperature=501.253 | | Etotal =-8068.115 grad(E)=35.833 E(BOND)=2285.997 E(ANGL)=2070.225 | | E(DIHE)=2329.224 E(IMPR)=271.876 E(VDW )=180.659 E(ELEC)=-15253.964 | | E(HARM)=0.000 E(CDIH)=14.539 E(NCS )=0.000 E(NOE )=33.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=77.498 E(kin)=53.951 temperature=3.747 | | Etotal =81.312 grad(E)=0.330 E(BOND)=48.509 E(ANGL)=36.302 | | E(DIHE)=31.654 E(IMPR)=14.154 E(VDW )=35.429 E(ELEC)=49.414 | | E(HARM)=0.000 E(CDIH)=3.125 E(NCS )=0.000 E(NOE )=7.059 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1015.088 E(kin)=7235.723 temperature=502.579 | | Etotal =-8250.811 grad(E)=35.747 E(BOND)=2293.872 E(ANGL)=2008.238 | | E(DIHE)=2296.441 E(IMPR)=272.361 E(VDW )=154.435 E(ELEC)=-15310.028 | | E(HARM)=0.000 E(CDIH)=11.058 E(NCS )=0.000 E(NOE )=22.811 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-899.596 E(kin)=7209.163 temperature=500.734 | | Etotal =-8108.759 grad(E)=35.829 E(BOND)=2292.397 E(ANGL)=2067.609 | | E(DIHE)=2297.557 E(IMPR)=273.514 E(VDW )=167.107 E(ELEC)=-15250.046 | | E(HARM)=0.000 E(CDIH)=14.085 E(NCS )=0.000 E(NOE )=29.019 | | 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)=46.332 E(kin)=67.813 temperature=4.710 | | Etotal =86.775 grad(E)=0.258 E(BOND)=48.377 E(ANGL)=35.268 | | E(DIHE)=11.589 E(IMPR)=10.892 E(VDW )=21.799 E(ELEC)=39.014 | | E(HARM)=0.000 E(CDIH)=3.165 E(NCS )=0.000 E(NOE )=4.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-867.519 E(kin)=7214.144 temperature=501.080 | | Etotal =-8081.663 grad(E)=35.832 E(BOND)=2288.130 E(ANGL)=2069.353 | | E(DIHE)=2318.668 E(IMPR)=272.422 E(VDW )=176.142 E(ELEC)=-15252.658 | | E(HARM)=0.000 E(CDIH)=14.388 E(NCS )=0.000 E(NOE )=31.892 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=72.346 E(kin)=59.040 temperature=4.101 | | Etotal =85.351 grad(E)=0.308 E(BOND)=48.559 E(ANGL)=35.982 | | E(DIHE)=30.587 E(IMPR)=13.179 E(VDW )=32.187 E(ELEC)=46.245 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=6.611 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1006.429 E(kin)=7249.524 temperature=503.537 | | Etotal =-8255.952 grad(E)=35.527 E(BOND)=2264.615 E(ANGL)=2019.610 | | E(DIHE)=2301.801 E(IMPR)=258.319 E(VDW )=279.933 E(ELEC)=-15444.194 | | E(HARM)=0.000 E(CDIH)=19.852 E(NCS )=0.000 E(NOE )=44.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-985.675 E(kin)=7197.494 temperature=499.923 | | Etotal =-8183.169 grad(E)=35.728 E(BOND)=2274.557 E(ANGL)=2058.269 | | E(DIHE)=2295.025 E(IMPR)=273.441 E(VDW )=220.131 E(ELEC)=-15357.663 | | E(HARM)=0.000 E(CDIH)=13.616 E(NCS )=0.000 E(NOE )=39.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.061 E(kin)=41.071 temperature=2.853 | | Etotal =48.566 grad(E)=0.175 E(BOND)=45.340 E(ANGL)=26.916 | | E(DIHE)=10.326 E(IMPR)=8.017 E(VDW )=27.138 E(ELEC)=43.292 | | E(HARM)=0.000 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=4.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-897.058 E(kin)=7209.982 temperature=500.791 | | Etotal =-8107.040 grad(E)=35.806 E(BOND)=2284.737 E(ANGL)=2066.582 | | E(DIHE)=2312.757 E(IMPR)=272.677 E(VDW )=187.139 E(ELEC)=-15278.909 | | E(HARM)=0.000 E(CDIH)=14.195 E(NCS )=0.000 E(NOE )=33.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=82.463 E(kin)=55.570 temperature=3.860 | | Etotal =89.360 grad(E)=0.284 E(BOND)=48.134 E(ANGL)=34.281 | | E(DIHE)=28.865 E(IMPR)=12.105 E(VDW )=36.386 E(ELEC)=64.342 | | E(HARM)=0.000 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=7.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/ps] : -0.01598 0.04459 -0.03606 ang. mom. [amu A/ps] : 91975.37260 52066.28157-102303.76206 kin. ener. [Kcal/mol] : 1.02276 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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)=-1340.620 E(kin)=6798.061 temperature=472.179 | | Etotal =-8138.681 grad(E)=35.009 E(BOND)=2219.731 E(ANGL)=2078.438 | | E(DIHE)=2301.801 E(IMPR)=361.646 E(VDW )=279.933 E(ELEC)=-15444.194 | | E(HARM)=0.000 E(CDIH)=19.852 E(NCS )=0.000 E(NOE )=44.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1644.407 E(kin)=6861.831 temperature=476.609 | | Etotal =-8506.238 grad(E)=34.865 E(BOND)=2217.582 E(ANGL)=1934.763 | | E(DIHE)=2303.115 E(IMPR)=293.713 E(VDW )=193.113 E(ELEC)=-15483.522 | | E(HARM)=0.000 E(CDIH)=8.541 E(NCS )=0.000 E(NOE )=26.456 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1505.253 E(kin)=6878.253 temperature=477.749 | | Etotal =-8383.506 grad(E)=35.037 E(BOND)=2215.655 E(ANGL)=1976.093 | | E(DIHE)=2292.548 E(IMPR)=322.111 E(VDW )=183.123 E(ELEC)=-15422.323 | | E(HARM)=0.000 E(CDIH)=13.878 E(NCS )=0.000 E(NOE )=35.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.882 E(kin)=51.859 temperature=3.602 | | Etotal =105.436 grad(E)=0.308 E(BOND)=52.392 E(ANGL)=38.490 | | E(DIHE)=8.766 E(IMPR)=15.806 E(VDW )=36.913 E(ELEC)=31.271 | | E(HARM)=0.000 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=7.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1670.993 E(kin)=6761.517 temperature=469.641 | | Etotal =-8432.509 grad(E)=35.487 E(BOND)=2152.808 E(ANGL)=2056.034 | | E(DIHE)=2308.458 E(IMPR)=309.467 E(VDW )=240.175 E(ELEC)=-15548.759 | | E(HARM)=0.000 E(CDIH)=17.799 E(NCS )=0.000 E(NOE )=31.509 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1657.566 E(kin)=6840.961 temperature=475.159 | | Etotal =-8498.528 grad(E)=34.795 E(BOND)=2197.473 E(ANGL)=1955.249 | | E(DIHE)=2288.308 E(IMPR)=304.465 E(VDW )=210.293 E(ELEC)=-15497.004 | | E(HARM)=0.000 E(CDIH)=13.695 E(NCS )=0.000 E(NOE )=28.994 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.974 E(kin)=46.227 temperature=3.211 | | Etotal =50.309 grad(E)=0.389 E(BOND)=38.599 E(ANGL)=38.349 | | E(DIHE)=9.609 E(IMPR)=7.042 E(VDW )=26.293 E(ELEC)=26.533 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=3.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1581.410 E(kin)=6859.607 temperature=476.454 | | Etotal =-8441.017 grad(E)=34.916 E(BOND)=2206.564 E(ANGL)=1965.671 | | E(DIHE)=2290.428 E(IMPR)=313.288 E(VDW )=196.708 E(ELEC)=-15459.664 | | E(HARM)=0.000 E(CDIH)=13.786 E(NCS )=0.000 E(NOE )=32.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=106.171 E(kin)=52.543 temperature=3.650 | | Etotal =100.655 grad(E)=0.371 E(BOND)=46.905 E(ANGL)=39.808 | | E(DIHE)=9.438 E(IMPR)=15.085 E(VDW )=34.806 E(ELEC)=47.279 | | E(HARM)=0.000 E(CDIH)=4.550 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 579211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1725.813 E(kin)=6786.816 temperature=471.398 | | Etotal =-8512.629 grad(E)=35.204 E(BOND)=2236.004 E(ANGL)=2000.783 | | E(DIHE)=2290.816 E(IMPR)=281.061 E(VDW )=188.996 E(ELEC)=-15554.782 | | E(HARM)=0.000 E(CDIH)=10.374 E(NCS )=0.000 E(NOE )=34.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1675.698 E(kin)=6846.341 temperature=475.533 | | Etotal =-8522.038 grad(E)=34.723 E(BOND)=2188.771 E(ANGL)=1945.611 | | E(DIHE)=2293.368 E(IMPR)=293.973 E(VDW )=194.625 E(ELEC)=-15490.070 | | E(HARM)=0.000 E(CDIH)=15.009 E(NCS )=0.000 E(NOE )=36.675 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.674 E(kin)=54.890 temperature=3.813 | | Etotal =69.413 grad(E)=0.480 E(BOND)=39.054 E(ANGL)=39.146 | | E(DIHE)=12.324 E(IMPR)=9.144 E(VDW )=24.962 E(ELEC)=30.722 | | E(HARM)=0.000 E(CDIH)=3.299 E(NCS )=0.000 E(NOE )=7.869 | | 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)=-1612.839 E(kin)=6855.185 temperature=476.147 | | Etotal =-8468.024 grad(E)=34.852 E(BOND)=2200.633 E(ANGL)=1958.984 | | E(DIHE)=2291.408 E(IMPR)=306.850 E(VDW )=196.014 E(ELEC)=-15469.799 | | E(HARM)=0.000 E(CDIH)=14.194 E(NCS )=0.000 E(NOE )=33.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=99.817 E(kin)=53.703 temperature=3.730 | | Etotal =99.091 grad(E)=0.421 E(BOND)=45.227 E(ANGL)=40.702 | | E(DIHE)=10.580 E(IMPR)=16.201 E(VDW )=31.880 E(ELEC)=44.836 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=7.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1737.763 E(kin)=6882.281 temperature=478.029 | | Etotal =-8620.045 grad(E)=34.664 E(BOND)=2222.065 E(ANGL)=1881.734 | | E(DIHE)=2317.733 E(IMPR)=302.152 E(VDW )=319.608 E(ELEC)=-15706.886 | | E(HARM)=0.000 E(CDIH)=16.024 E(NCS )=0.000 E(NOE )=27.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1734.938 E(kin)=6842.026 temperature=475.233 | | Etotal =-8576.964 grad(E)=34.658 E(BOND)=2184.146 E(ANGL)=1931.057 | | E(DIHE)=2301.591 E(IMPR)=296.180 E(VDW )=254.131 E(ELEC)=-15586.306 | | E(HARM)=0.000 E(CDIH)=14.677 E(NCS )=0.000 E(NOE )=27.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.620 E(kin)=46.329 temperature=3.218 | | Etotal =49.902 grad(E)=0.367 E(BOND)=35.786 E(ANGL)=40.314 | | E(DIHE)=15.522 E(IMPR)=9.898 E(VDW )=48.818 E(ELEC)=41.612 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=5.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1643.364 E(kin)=6851.895 temperature=475.919 | | Etotal =-8495.259 grad(E)=34.803 E(BOND)=2196.511 E(ANGL)=1952.002 | | E(DIHE)=2293.954 E(IMPR)=304.182 E(VDW )=210.543 E(ELEC)=-15498.926 | | E(HARM)=0.000 E(CDIH)=14.315 E(NCS )=0.000 E(NOE )=32.160 | | 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 200 steps ----------------------- | E(kin)+E(total)=101.758 E(kin)=52.269 temperature=3.630 | | Etotal =101.055 grad(E)=0.417 E(BOND)=43.649 E(ANGL)=42.368 | | E(DIHE)=12.792 E(IMPR)=15.579 E(VDW )=44.624 E(ELEC)=66.975 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=7.556 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/ps] : -0.01165 0.07860 -0.02452 ang. mom. [amu A/ps] : 145565.76928-304936.24016 69306.38468 kin. ener. [Kcal/mol] : 1.99569 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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)=-2004.301 E(kin)=6486.913 temperature=450.568 | | Etotal =-8491.214 grad(E)=34.192 E(BOND)=2177.670 E(ANGL)=1934.098 | | E(DIHE)=2317.733 E(IMPR)=423.012 E(VDW )=319.608 E(ELEC)=-15706.886 | | E(HARM)=0.000 E(CDIH)=16.024 E(NCS )=0.000 E(NOE )=27.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2353.244 E(kin)=6496.250 temperature=451.216 | | Etotal =-8849.494 grad(E)=33.646 E(BOND)=2083.526 E(ANGL)=1834.413 | | E(DIHE)=2312.710 E(IMPR)=315.400 E(VDW )=205.741 E(ELEC)=-15644.234 | | E(HARM)=0.000 E(CDIH)=12.163 E(NCS )=0.000 E(NOE )=30.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2199.144 E(kin)=6521.234 temperature=452.952 | | Etotal =-8720.378 grad(E)=33.930 E(BOND)=2105.806 E(ANGL)=1861.379 | | E(DIHE)=2300.011 E(IMPR)=364.320 E(VDW )=201.492 E(ELEC)=-15591.941 | | E(HARM)=0.000 E(CDIH)=12.522 E(NCS )=0.000 E(NOE )=26.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.237 E(kin)=46.410 temperature=3.224 | | Etotal =119.890 grad(E)=0.224 E(BOND)=42.776 E(ANGL)=45.109 | | E(DIHE)=14.087 E(IMPR)=22.696 E(VDW )=52.009 E(ELEC)=43.489 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=5.084 | | 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 582155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2523.104 E(kin)=6507.265 temperature=451.981 | | Etotal =-9030.369 grad(E)=33.460 E(BOND)=2012.360 E(ANGL)=1882.243 | | E(DIHE)=2293.023 E(IMPR)=327.777 E(VDW )=316.131 E(ELEC)=-15901.441 | | E(HARM)=0.000 E(CDIH)=10.393 E(NCS )=0.000 E(NOE )=29.146 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2454.460 E(kin)=6499.988 temperature=451.476 | | Etotal =-8954.448 grad(E)=33.613 E(BOND)=2079.182 E(ANGL)=1856.541 | | E(DIHE)=2297.753 E(IMPR)=329.469 E(VDW )=241.810 E(ELEC)=-15801.851 | | E(HARM)=0.000 E(CDIH)=14.112 E(NCS )=0.000 E(NOE )=28.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.975 E(kin)=34.252 temperature=2.379 | | Etotal =63.200 grad(E)=0.216 E(BOND)=38.713 E(ANGL)=29.939 | | E(DIHE)=9.400 E(IMPR)=9.872 E(VDW )=49.403 E(ELEC)=103.011 | | E(HARM)=0.000 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=1.954 | | 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)=-2326.802 E(kin)=6510.611 temperature=452.214 | | Etotal =-8837.413 grad(E)=33.772 E(BOND)=2092.494 E(ANGL)=1858.960 | | E(DIHE)=2298.882 E(IMPR)=346.894 E(VDW )=221.651 E(ELEC)=-15696.896 | | E(HARM)=0.000 E(CDIH)=13.317 E(NCS )=0.000 E(NOE )=27.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.083 E(kin)=42.147 temperature=2.927 | | Etotal =151.265 grad(E)=0.271 E(BOND)=42.912 E(ANGL)=38.360 | | E(DIHE)=12.028 E(IMPR)=24.697 E(VDW )=54.582 E(ELEC)=131.403 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=4.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2668.571 E(kin)=6449.650 temperature=447.980 | | Etotal =-9118.221 grad(E)=33.583 E(BOND)=2076.743 E(ANGL)=1821.975 | | E(DIHE)=2304.392 E(IMPR)=323.314 E(VDW )=360.472 E(ELEC)=-16041.443 | | E(HARM)=0.000 E(CDIH)=7.134 E(NCS )=0.000 E(NOE )=29.192 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2603.324 E(kin)=6496.173 temperature=451.211 | | Etotal =-9099.497 grad(E)=33.412 E(BOND)=2070.991 E(ANGL)=1855.978 | | E(DIHE)=2297.635 E(IMPR)=324.933 E(VDW )=311.634 E(ELEC)=-15999.064 | | E(HARM)=0.000 E(CDIH)=11.402 E(NCS )=0.000 E(NOE )=26.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.791 E(kin)=30.983 temperature=2.152 | | Etotal =51.909 grad(E)=0.174 E(BOND)=29.192 E(ANGL)=35.111 | | E(DIHE)=9.481 E(IMPR)=11.685 E(VDW )=39.389 E(ELEC)=68.451 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=3.512 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2418.976 E(kin)=6505.798 temperature=451.879 | | Etotal =-8924.775 grad(E)=33.652 E(BOND)=2085.327 E(ANGL)=1857.966 | | E(DIHE)=2298.466 E(IMPR)=339.574 E(VDW )=251.645 E(ELEC)=-15797.619 | | E(HARM)=0.000 E(CDIH)=12.679 E(NCS )=0.000 E(NOE )=27.187 | | 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 150 steps ----------------------- | E(kin)+E(total)=186.564 E(kin)=39.377 temperature=2.735 | | Etotal =177.246 grad(E)=0.296 E(BOND)=40.180 E(ANGL)=37.335 | | E(DIHE)=11.259 E(IMPR)=23.650 E(VDW )=65.594 E(ELEC)=182.656 | | E(HARM)=0.000 E(CDIH)=3.735 E(NCS )=0.000 E(NOE )=3.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2580.514 E(kin)=6478.108 temperature=449.956 | | Etotal =-9058.622 grad(E)=33.466 E(BOND)=2103.456 E(ANGL)=1864.673 | | E(DIHE)=2278.802 E(IMPR)=339.130 E(VDW )=410.045 E(ELEC)=-16104.569 | | E(HARM)=0.000 E(CDIH)=11.386 E(NCS )=0.000 E(NOE )=38.456 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2606.248 E(kin)=6468.021 temperature=449.256 | | Etotal =-9074.269 grad(E)=33.454 E(BOND)=2077.001 E(ANGL)=1868.285 | | E(DIHE)=2294.377 E(IMPR)=324.291 E(VDW )=405.494 E(ELEC)=-16086.327 | | E(HARM)=0.000 E(CDIH)=12.762 E(NCS )=0.000 E(NOE )=29.849 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.792 E(kin)=30.831 temperature=2.141 | | Etotal =36.623 grad(E)=0.215 E(BOND)=42.587 E(ANGL)=27.545 | | E(DIHE)=7.334 E(IMPR)=9.459 E(VDW )=35.399 E(ELEC)=43.712 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=2.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2465.794 E(kin)=6496.354 temperature=451.223 | | Etotal =-8962.148 grad(E)=33.602 E(BOND)=2083.245 E(ANGL)=1860.546 | | E(DIHE)=2297.444 E(IMPR)=335.753 E(VDW )=290.107 E(ELEC)=-15869.796 | | E(HARM)=0.000 E(CDIH)=12.699 E(NCS )=0.000 E(NOE )=27.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=181.390 E(kin)=40.843 temperature=2.837 | | Etotal =167.594 grad(E)=0.291 E(BOND)=40.954 E(ANGL)=35.427 | | E(DIHE)=10.567 E(IMPR)=22.037 E(VDW )=89.321 E(ELEC)=202.802 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=3.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/ps] : 0.09551 0.01714 -0.03634 ang. mom. [amu A/ps] : -62367.70497 165023.24577 114133.00731 kin. ener. [Kcal/mol] : 3.09874 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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)=-2820.336 E(kin)=6085.566 temperature=422.691 | | Etotal =-8905.902 grad(E)=33.193 E(BOND)=2067.435 E(ANGL)=1917.762 | | E(DIHE)=2278.802 E(IMPR)=474.782 E(VDW )=410.045 E(ELEC)=-16104.569 | | E(HARM)=0.000 E(CDIH)=11.386 E(NCS )=0.000 E(NOE )=38.456 | | 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 585631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3184.122 E(kin)=6165.672 temperature=428.255 | | Etotal =-9349.794 grad(E)=32.906 E(BOND)=2051.435 E(ANGL)=1815.627 | | E(DIHE)=2289.111 E(IMPR)=360.899 E(VDW )=319.246 E(ELEC)=-16223.354 | | E(HARM)=0.000 E(CDIH)=15.690 E(NCS )=0.000 E(NOE )=21.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3004.936 E(kin)=6166.299 temperature=428.299 | | Etotal =-9171.235 grad(E)=33.092 E(BOND)=2052.056 E(ANGL)=1845.381 | | E(DIHE)=2288.470 E(IMPR)=382.286 E(VDW )=377.564 E(ELEC)=-16157.665 | | E(HARM)=0.000 E(CDIH)=12.780 E(NCS )=0.000 E(NOE )=27.892 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.458 E(kin)=51.640 temperature=3.587 | | Etotal =138.346 grad(E)=0.286 E(BOND)=46.409 E(ANGL)=38.013 | | E(DIHE)=8.697 E(IMPR)=31.137 E(VDW )=23.353 E(ELEC)=49.088 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=5.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3264.212 E(kin)=6165.706 temperature=428.257 | | Etotal =-9429.919 grad(E)=32.108 E(BOND)=1955.528 E(ANGL)=1772.782 | | E(DIHE)=2297.262 E(IMPR)=352.044 E(VDW )=422.227 E(ELEC)=-16275.628 | | E(HARM)=0.000 E(CDIH)=14.190 E(NCS )=0.000 E(NOE )=31.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3251.593 E(kin)=6126.649 temperature=425.545 | | Etotal =-9378.243 grad(E)=32.668 E(BOND)=2016.964 E(ANGL)=1782.883 | | E(DIHE)=2291.440 E(IMPR)=347.602 E(VDW )=357.948 E(ELEC)=-16215.875 | | E(HARM)=0.000 E(CDIH)=11.497 E(NCS )=0.000 E(NOE )=29.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.436 E(kin)=50.384 temperature=3.500 | | Etotal =48.080 grad(E)=0.282 E(BOND)=30.484 E(ANGL)=29.557 | | E(DIHE)=9.230 E(IMPR)=11.814 E(VDW )=45.359 E(ELEC)=64.287 | | E(HARM)=0.000 E(CDIH)=2.718 E(NCS )=0.000 E(NOE )=2.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3128.265 E(kin)=6146.474 temperature=426.922 | | Etotal =-9274.739 grad(E)=32.880 E(BOND)=2034.510 E(ANGL)=1814.132 | | E(DIHE)=2289.955 E(IMPR)=364.944 E(VDW )=367.756 E(ELEC)=-16186.770 | | E(HARM)=0.000 E(CDIH)=12.138 E(NCS )=0.000 E(NOE )=28.595 | | 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 100 steps ----------------------- | E(kin)+E(total)=156.250 E(kin)=54.733 temperature=3.802 | | Etotal =146.420 grad(E)=0.355 E(BOND)=43.005 E(ANGL)=46.215 | | E(DIHE)=9.090 E(IMPR)=29.245 E(VDW )=37.384 E(ELEC)=64.174 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=4.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3323.890 E(kin)=6168.434 temperature=428.447 | | Etotal =-9492.325 grad(E)=32.200 E(BOND)=2007.023 E(ANGL)=1701.010 | | E(DIHE)=2299.929 E(IMPR)=345.594 E(VDW )=346.737 E(ELEC)=-16227.486 | | E(HARM)=0.000 E(CDIH)=8.168 E(NCS )=0.000 E(NOE )=26.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3268.954 E(kin)=6126.611 temperature=425.542 | | Etotal =-9395.565 grad(E)=32.677 E(BOND)=2013.366 E(ANGL)=1769.208 | | E(DIHE)=2293.223 E(IMPR)=346.959 E(VDW )=368.582 E(ELEC)=-16231.671 | | E(HARM)=0.000 E(CDIH)=12.976 E(NCS )=0.000 E(NOE )=31.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.754 E(kin)=40.423 temperature=2.808 | | Etotal =49.320 grad(E)=0.297 E(BOND)=35.645 E(ANGL)=30.904 | | E(DIHE)=8.989 E(IMPR)=12.589 E(VDW )=28.622 E(ELEC)=31.245 | | E(HARM)=0.000 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=3.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3175.161 E(kin)=6139.853 temperature=426.462 | | Etotal =-9315.014 grad(E)=32.812 E(BOND)=2027.462 E(ANGL)=1799.158 | | E(DIHE)=2291.045 E(IMPR)=358.949 E(VDW )=368.032 E(ELEC)=-16201.737 | | E(HARM)=0.000 E(CDIH)=12.418 E(NCS )=0.000 E(NOE )=29.661 | | 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 150 steps ----------------------- | E(kin)+E(total)=144.495 E(kin)=51.278 temperature=3.562 | | Etotal =135.453 grad(E)=0.350 E(BOND)=41.902 E(ANGL)=46.805 | | E(DIHE)=9.186 E(IMPR)=26.361 E(VDW )=34.712 E(ELEC)=59.321 | | E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=4.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3355.287 E(kin)=6150.902 temperature=427.229 | | Etotal =-9506.189 grad(E)=32.359 E(BOND)=2024.470 E(ANGL)=1699.893 | | E(DIHE)=2300.535 E(IMPR)=342.127 E(VDW )=381.039 E(ELEC)=-16312.939 | | E(HARM)=0.000 E(CDIH)=13.450 E(NCS )=0.000 E(NOE )=45.236 | | 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)=-3298.873 E(kin)=6123.079 temperature=425.297 | | Etotal =-9421.953 grad(E)=32.657 E(BOND)=2015.800 E(ANGL)=1768.216 | | E(DIHE)=2288.749 E(IMPR)=352.349 E(VDW )=349.335 E(ELEC)=-16238.485 | | E(HARM)=0.000 E(CDIH)=11.704 E(NCS )=0.000 E(NOE )=30.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.855 E(kin)=42.557 temperature=2.956 | | Etotal =52.230 grad(E)=0.277 E(BOND)=34.260 E(ANGL)=37.482 | | E(DIHE)=9.162 E(IMPR)=7.370 E(VDW )=19.117 E(ELEC)=30.995 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=6.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3206.089 E(kin)=6135.660 temperature=426.170 | | Etotal =-9341.749 grad(E)=32.774 E(BOND)=2024.546 E(ANGL)=1791.422 | | E(DIHE)=2290.471 E(IMPR)=357.299 E(VDW )=363.358 E(ELEC)=-16210.924 | | E(HARM)=0.000 E(CDIH)=12.239 E(NCS )=0.000 E(NOE )=29.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.883 E(kin)=49.776 temperature=3.457 | | Etotal =128.790 grad(E)=0.340 E(BOND)=40.445 E(ANGL)=46.624 | | E(DIHE)=9.234 E(IMPR)=23.301 E(VDW )=32.567 E(ELEC)=55.970 | | E(HARM)=0.000 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=5.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/ps] : -0.04388 -0.00541 0.02647 ang. mom. [amu A/ps] : -85589.77673 60022.99922-211119.46812 kin. ener. [Kcal/mol] : 0.76638 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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)=-3557.303 E(kin)=5798.748 temperature=402.769 | | Etotal =-9356.051 grad(E)=32.112 E(BOND)=1988.428 E(ANGL)=1749.222 | | E(DIHE)=2300.535 E(IMPR)=478.977 E(VDW )=381.039 E(ELEC)=-16312.939 | | E(HARM)=0.000 E(CDIH)=13.450 E(NCS )=0.000 E(NOE )=45.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4028.644 E(kin)=5774.832 temperature=401.108 | | Etotal =-9803.476 grad(E)=31.001 E(BOND)=1919.961 E(ANGL)=1608.632 | | E(DIHE)=2304.890 E(IMPR)=359.077 E(VDW )=448.721 E(ELEC)=-16488.791 | | E(HARM)=0.000 E(CDIH)=14.403 E(NCS )=0.000 E(NOE )=29.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3848.831 E(kin)=5815.998 temperature=403.967 | | Etotal =-9664.829 grad(E)=31.390 E(BOND)=1942.013 E(ANGL)=1651.060 | | E(DIHE)=2298.734 E(IMPR)=391.396 E(VDW )=371.664 E(ELEC)=-16362.395 | | E(HARM)=0.000 E(CDIH)=11.568 E(NCS )=0.000 E(NOE )=31.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.821 E(kin)=46.294 temperature=3.216 | | Etotal =120.675 grad(E)=0.322 E(BOND)=38.575 E(ANGL)=48.261 | | E(DIHE)=10.539 E(IMPR)=27.409 E(VDW )=34.741 E(ELEC)=58.020 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=6.504 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4198.703 E(kin)=5781.496 temperature=401.571 | | Etotal =-9980.199 grad(E)=30.718 E(BOND)=1922.602 E(ANGL)=1597.370 | | E(DIHE)=2276.422 E(IMPR)=349.026 E(VDW )=493.621 E(ELEC)=-16663.030 | | E(HARM)=0.000 E(CDIH)=13.520 E(NCS )=0.000 E(NOE )=30.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4103.605 E(kin)=5779.175 temperature=401.410 | | Etotal =-9882.780 grad(E)=31.045 E(BOND)=1919.647 E(ANGL)=1638.530 | | E(DIHE)=2281.452 E(IMPR)=339.973 E(VDW )=446.620 E(ELEC)=-16551.735 | | E(HARM)=0.000 E(CDIH)=11.917 E(NCS )=0.000 E(NOE )=30.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.831 E(kin)=37.526 temperature=2.607 | | Etotal =57.998 grad(E)=0.253 E(BOND)=24.592 E(ANGL)=23.951 | | E(DIHE)=8.764 E(IMPR)=8.200 E(VDW )=22.464 E(ELEC)=63.080 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=2.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3976.218 E(kin)=5797.586 temperature=402.688 | | Etotal =-9773.805 grad(E)=31.217 E(BOND)=1930.830 E(ANGL)=1644.795 | | E(DIHE)=2290.093 E(IMPR)=365.684 E(VDW )=409.142 E(ELEC)=-16457.065 | | E(HARM)=0.000 E(CDIH)=11.742 E(NCS )=0.000 E(NOE )=30.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.518 E(kin)=45.986 temperature=3.194 | | Etotal =144.356 grad(E)=0.337 E(BOND)=34.226 E(ANGL)=38.609 | | E(DIHE)=12.985 E(IMPR)=32.716 E(VDW )=47.544 E(ELEC)=112.406 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=5.061 | | 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 590623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4174.397 E(kin)=5716.308 temperature=397.043 | | Etotal =-9890.705 grad(E)=31.105 E(BOND)=1882.881 E(ANGL)=1664.390 | | E(DIHE)=2267.112 E(IMPR)=367.310 E(VDW )=431.037 E(ELEC)=-16536.180 | | E(HARM)=0.000 E(CDIH)=10.643 E(NCS )=0.000 E(NOE )=22.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4183.205 E(kin)=5755.053 temperature=399.734 | | Etotal =-9938.259 grad(E)=30.939 E(BOND)=1908.583 E(ANGL)=1626.234 | | E(DIHE)=2279.597 E(IMPR)=348.359 E(VDW )=467.862 E(ELEC)=-16608.338 | | E(HARM)=0.000 E(CDIH)=12.375 E(NCS )=0.000 E(NOE )=27.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.080 E(kin)=37.254 temperature=2.588 | | Etotal =38.816 grad(E)=0.277 E(BOND)=39.141 E(ANGL)=27.679 | | E(DIHE)=8.303 E(IMPR)=9.422 E(VDW )=27.661 E(ELEC)=46.345 | | E(HARM)=0.000 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=4.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4045.214 E(kin)=5783.409 temperature=401.704 | | Etotal =-9828.623 grad(E)=31.125 E(BOND)=1923.415 E(ANGL)=1638.608 | | E(DIHE)=2286.595 E(IMPR)=359.909 E(VDW )=428.715 E(ELEC)=-16507.490 | | E(HARM)=0.000 E(CDIH)=11.953 E(NCS )=0.000 E(NOE )=29.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.566 E(kin)=47.691 temperature=3.313 | | Etotal =142.845 grad(E)=0.344 E(BOND)=37.438 E(ANGL)=36.410 | | E(DIHE)=12.644 E(IMPR)=28.458 E(VDW )=50.281 E(ELEC)=119.267 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=5.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4218.290 E(kin)=5717.057 temperature=397.095 | | Etotal =-9935.346 grad(E)=31.279 E(BOND)=1912.981 E(ANGL)=1619.941 | | E(DIHE)=2294.391 E(IMPR)=339.172 E(VDW )=417.013 E(ELEC)=-16567.152 | | E(HARM)=0.000 E(CDIH)=8.212 E(NCS )=0.000 E(NOE )=40.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4197.428 E(kin)=5765.201 temperature=400.439 | | Etotal =-9962.629 grad(E)=30.962 E(BOND)=1904.553 E(ANGL)=1611.472 | | E(DIHE)=2286.061 E(IMPR)=349.094 E(VDW )=447.538 E(ELEC)=-16607.688 | | E(HARM)=0.000 E(CDIH)=13.501 E(NCS )=0.000 E(NOE )=32.839 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.991 E(kin)=34.629 temperature=2.405 | | Etotal =38.509 grad(E)=0.242 E(BOND)=26.939 E(ANGL)=26.533 | | E(DIHE)=8.434 E(IMPR)=15.714 E(VDW )=19.308 E(ELEC)=36.874 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=6.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4083.268 E(kin)=5778.857 temperature=401.388 | | Etotal =-9862.124 grad(E)=31.084 E(BOND)=1918.699 E(ANGL)=1631.824 | | E(DIHE)=2286.461 E(IMPR)=357.206 E(VDW )=433.421 E(ELEC)=-16532.539 | | E(HARM)=0.000 E(CDIH)=12.340 E(NCS )=0.000 E(NOE )=30.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.191 E(kin)=45.473 temperature=3.158 | | Etotal =137.991 grad(E)=0.329 E(BOND)=36.046 E(ANGL)=36.171 | | E(DIHE)=11.736 E(IMPR)=26.288 E(VDW )=45.341 E(ELEC)=113.538 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=5.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/ps] : -0.05974 0.07111 0.01966 ang. mom. [amu A/ps] :-180637.72641 102313.84628 62073.65718 kin. ener. [Kcal/mol] : 2.60086 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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)=-4337.152 E(kin)=5453.376 temperature=378.780 | | Etotal =-9790.528 grad(E)=31.100 E(BOND)=1875.975 E(ANGL)=1666.095 | | E(DIHE)=2294.391 E(IMPR)=474.842 E(VDW )=417.013 E(ELEC)=-16567.152 | | E(HARM)=0.000 E(CDIH)=8.212 E(NCS )=0.000 E(NOE )=40.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4810.440 E(kin)=5403.493 temperature=375.316 | | Etotal =-10213.933 grad(E)=30.129 E(BOND)=1786.407 E(ANGL)=1594.555 | | E(DIHE)=2282.426 E(IMPR)=380.767 E(VDW )=455.367 E(ELEC)=-16758.286 | | E(HARM)=0.000 E(CDIH)=12.684 E(NCS )=0.000 E(NOE )=32.146 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4629.982 E(kin)=5455.699 temperature=378.942 | | Etotal =-10085.681 grad(E)=30.376 E(BOND)=1825.666 E(ANGL)=1599.791 | | E(DIHE)=2299.068 E(IMPR)=387.462 E(VDW )=433.836 E(ELEC)=-16683.329 | | E(HARM)=0.000 E(CDIH)=14.303 E(NCS )=0.000 E(NOE )=37.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.002 E(kin)=39.516 temperature=2.745 | | Etotal =123.430 grad(E)=0.220 E(BOND)=30.771 E(ANGL)=31.772 | | E(DIHE)=8.931 E(IMPR)=28.224 E(VDW )=23.745 E(ELEC)=81.320 | | E(HARM)=0.000 E(CDIH)=3.328 E(NCS )=0.000 E(NOE )=6.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5030.156 E(kin)=5422.815 temperature=376.658 | | Etotal =-10452.971 grad(E)=29.778 E(BOND)=1793.375 E(ANGL)=1522.169 | | E(DIHE)=2295.234 E(IMPR)=355.316 E(VDW )=524.799 E(ELEC)=-16989.399 | | E(HARM)=0.000 E(CDIH)=14.790 E(NCS )=0.000 E(NOE )=30.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4920.260 E(kin)=5426.027 temperature=376.881 | | Etotal =-10346.287 grad(E)=30.001 E(BOND)=1800.484 E(ANGL)=1548.277 | | E(DIHE)=2292.298 E(IMPR)=347.860 E(VDW )=473.113 E(ELEC)=-16850.204 | | E(HARM)=0.000 E(CDIH)=11.942 E(NCS )=0.000 E(NOE )=29.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.731 E(kin)=31.595 temperature=2.195 | | Etotal =64.684 grad(E)=0.248 E(BOND)=30.632 E(ANGL)=26.973 | | E(DIHE)=8.763 E(IMPR)=9.929 E(VDW )=30.992 E(ELEC)=85.434 | | E(HARM)=0.000 E(CDIH)=3.106 E(NCS )=0.000 E(NOE )=2.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4775.121 E(kin)=5440.863 temperature=377.911 | | Etotal =-10215.984 grad(E)=30.189 E(BOND)=1813.075 E(ANGL)=1574.034 | | E(DIHE)=2295.683 E(IMPR)=367.661 E(VDW )=453.474 E(ELEC)=-16766.767 | | E(HARM)=0.000 E(CDIH)=13.123 E(NCS )=0.000 E(NOE )=33.733 | | 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 100 steps ----------------------- | E(kin)+E(total)=181.539 E(kin)=38.730 temperature=2.690 | | Etotal =163.366 grad(E)=0.300 E(BOND)=33.183 E(ANGL)=39.140 | | E(DIHE)=9.473 E(IMPR)=28.977 E(VDW )=33.880 E(ELEC)=117.974 | | E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=6.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5025.350 E(kin)=5393.476 temperature=374.620 | | Etotal =-10418.826 grad(E)=29.878 E(BOND)=1797.380 E(ANGL)=1532.531 | | E(DIHE)=2299.884 E(IMPR)=335.401 E(VDW )=522.258 E(ELEC)=-16954.916 | | E(HARM)=0.000 E(CDIH)=15.266 E(NCS )=0.000 E(NOE )=33.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5030.423 E(kin)=5397.884 temperature=374.926 | | Etotal =-10428.307 grad(E)=29.787 E(BOND)=1784.769 E(ANGL)=1541.884 | | E(DIHE)=2289.631 E(IMPR)=343.496 E(VDW )=488.334 E(ELEC)=-16919.329 | | E(HARM)=0.000 E(CDIH)=11.053 E(NCS )=0.000 E(NOE )=31.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.910 E(kin)=30.970 temperature=2.151 | | Etotal =31.624 grad(E)=0.184 E(BOND)=25.592 E(ANGL)=29.593 | | E(DIHE)=8.069 E(IMPR)=22.710 E(VDW )=25.376 E(ELEC)=49.847 | | E(HARM)=0.000 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=4.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4860.222 E(kin)=5426.537 temperature=376.916 | | Etotal =-10286.758 grad(E)=30.055 E(BOND)=1803.640 E(ANGL)=1563.317 | | E(DIHE)=2293.666 E(IMPR)=359.606 E(VDW )=465.094 E(ELEC)=-16817.621 | | E(HARM)=0.000 E(CDIH)=12.433 E(NCS )=0.000 E(NOE )=33.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=191.101 E(kin)=41.595 temperature=2.889 | | Etotal =167.760 grad(E)=0.327 E(BOND)=33.622 E(ANGL)=39.280 | | E(DIHE)=9.469 E(IMPR)=29.351 E(VDW )=35.354 E(ELEC)=123.608 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=5.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4986.081 E(kin)=5397.595 temperature=374.906 | | Etotal =-10383.676 grad(E)=30.190 E(BOND)=1822.376 E(ANGL)=1581.380 | | E(DIHE)=2283.941 E(IMPR)=323.114 E(VDW )=468.190 E(ELEC)=-16899.279 | | E(HARM)=0.000 E(CDIH)=12.096 E(NCS )=0.000 E(NOE )=24.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4984.587 E(kin)=5395.066 temperature=374.730 | | Etotal =-10379.654 grad(E)=29.921 E(BOND)=1800.892 E(ANGL)=1547.553 | | E(DIHE)=2284.932 E(IMPR)=353.660 E(VDW )=475.108 E(ELEC)=-16879.290 | | E(HARM)=0.000 E(CDIH)=12.179 E(NCS )=0.000 E(NOE )=25.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.549 E(kin)=39.561 temperature=2.748 | | Etotal =45.979 grad(E)=0.315 E(BOND)=35.076 E(ANGL)=30.266 | | E(DIHE)=13.133 E(IMPR)=15.569 E(VDW )=17.354 E(ELEC)=37.357 | | E(HARM)=0.000 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=5.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4891.313 E(kin)=5418.669 temperature=376.370 | | Etotal =-10309.982 grad(E)=30.021 E(BOND)=1802.953 E(ANGL)=1559.376 | | E(DIHE)=2291.483 E(IMPR)=358.120 E(VDW )=467.597 E(ELEC)=-16833.038 | | E(HARM)=0.000 E(CDIH)=12.369 E(NCS )=0.000 E(NOE )=31.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.666 E(kin)=43.297 temperature=3.007 | | Etotal =152.493 grad(E)=0.330 E(BOND)=34.012 E(ANGL)=37.852 | | E(DIHE)=11.166 E(IMPR)=26.708 E(VDW )=32.117 E(ELEC)=111.898 | | E(HARM)=0.000 E(CDIH)=3.312 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/ps] : 0.03684 0.02159 -0.06528 ang. mom. [amu A/ps] : 108115.98365 -11072.65099-227384.52217 kin. ener. [Kcal/mol] : 1.75592 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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)=-5213.599 E(kin)=5023.540 temperature=348.925 | | Etotal =-10237.139 grad(E)=30.153 E(BOND)=1790.179 E(ANGL)=1630.868 | | E(DIHE)=2283.941 E(IMPR)=452.360 E(VDW )=468.190 E(ELEC)=-16899.279 | | E(HARM)=0.000 E(CDIH)=12.096 E(NCS )=0.000 E(NOE )=24.505 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5651.897 E(kin)=5145.334 temperature=357.384 | | Etotal =-10797.231 grad(E)=29.152 E(BOND)=1747.372 E(ANGL)=1396.557 | | E(DIHE)=2291.121 E(IMPR)=338.910 E(VDW )=502.894 E(ELEC)=-17125.029 | | E(HARM)=0.000 E(CDIH)=17.343 E(NCS )=0.000 E(NOE )=33.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5468.628 E(kin)=5095.442 temperature=353.919 | | Etotal =-10564.070 grad(E)=29.507 E(BOND)=1762.467 E(ANGL)=1483.762 | | E(DIHE)=2291.113 E(IMPR)=377.320 E(VDW )=483.316 E(ELEC)=-17000.982 | | E(HARM)=0.000 E(CDIH)=10.669 E(NCS )=0.000 E(NOE )=28.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.019 E(kin)=37.879 temperature=2.631 | | Etotal =113.303 grad(E)=0.332 E(BOND)=30.479 E(ANGL)=39.341 | | E(DIHE)=8.895 E(IMPR)=30.282 E(VDW )=28.989 E(ELEC)=73.110 | | E(HARM)=0.000 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=5.135 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5871.755 E(kin)=5084.366 temperature=353.150 | | Etotal =-10956.121 grad(E)=28.584 E(BOND)=1694.786 E(ANGL)=1405.450 | | E(DIHE)=2295.478 E(IMPR)=319.384 E(VDW )=588.697 E(ELEC)=-17307.025 | | E(HARM)=0.000 E(CDIH)=14.771 E(NCS )=0.000 E(NOE )=32.339 | | 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)=-5783.143 E(kin)=5063.874 temperature=351.726 | | Etotal =-10847.017 grad(E)=29.044 E(BOND)=1730.598 E(ANGL)=1425.508 | | E(DIHE)=2283.565 E(IMPR)=335.795 E(VDW )=534.388 E(ELEC)=-17199.396 | | E(HARM)=0.000 E(CDIH)=11.321 E(NCS )=0.000 E(NOE )=31.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.330 E(kin)=37.633 temperature=2.614 | | Etotal =54.225 grad(E)=0.232 E(BOND)=28.205 E(ANGL)=21.624 | | E(DIHE)=5.104 E(IMPR)=13.442 E(VDW )=26.559 E(ELEC)=74.472 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=2.052 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5625.885 E(kin)=5079.658 temperature=352.823 | | Etotal =-10705.543 grad(E)=29.275 E(BOND)=1746.532 E(ANGL)=1454.635 | | E(DIHE)=2287.339 E(IMPR)=356.558 E(VDW )=508.852 E(ELEC)=-17100.189 | | E(HARM)=0.000 E(CDIH)=10.995 E(NCS )=0.000 E(NOE )=29.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=182.934 E(kin)=40.923 temperature=2.842 | | Etotal =167.044 grad(E)=0.368 E(BOND)=33.409 E(ANGL)=43.082 | | E(DIHE)=8.175 E(IMPR)=31.304 E(VDW )=37.749 E(ELEC)=123.643 | | E(HARM)=0.000 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=4.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5892.782 E(kin)=5078.076 temperature=352.713 | | Etotal =-10970.858 grad(E)=28.757 E(BOND)=1672.438 E(ANGL)=1448.526 | | E(DIHE)=2286.540 E(IMPR)=334.817 E(VDW )=514.549 E(ELEC)=-17273.638 | | E(HARM)=0.000 E(CDIH)=10.722 E(NCS )=0.000 E(NOE )=35.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5831.867 E(kin)=5041.952 temperature=350.204 | | Etotal =-10873.819 grad(E)=29.023 E(BOND)=1733.368 E(ANGL)=1443.300 | | E(DIHE)=2283.852 E(IMPR)=336.891 E(VDW )=553.214 E(ELEC)=-17267.832 | | E(HARM)=0.000 E(CDIH)=11.284 E(NCS )=0.000 E(NOE )=32.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.984 E(kin)=32.273 temperature=2.242 | | Etotal =47.288 grad(E)=0.169 E(BOND)=32.516 E(ANGL)=17.987 | | E(DIHE)=5.388 E(IMPR)=10.096 E(VDW )=23.342 E(ELEC)=29.314 | | E(HARM)=0.000 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=6.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5694.546 E(kin)=5067.089 temperature=351.950 | | Etotal =-10761.635 grad(E)=29.191 E(BOND)=1742.144 E(ANGL)=1450.857 | | E(DIHE)=2286.176 E(IMPR)=350.002 E(VDW )=523.639 E(ELEC)=-17156.070 | | E(HARM)=0.000 E(CDIH)=11.091 E(NCS )=0.000 E(NOE )=30.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.168 E(kin)=42.185 temperature=2.930 | | Etotal =160.126 grad(E)=0.338 E(BOND)=33.690 E(ANGL)=37.064 | | E(DIHE)=7.545 E(IMPR)=27.807 E(VDW )=39.610 E(ELEC)=129.319 | | E(HARM)=0.000 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=5.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5911.920 E(kin)=5062.492 temperature=351.630 | | Etotal =-10974.412 grad(E)=28.526 E(BOND)=1702.412 E(ANGL)=1388.958 | | E(DIHE)=2279.817 E(IMPR)=346.168 E(VDW )=499.853 E(ELEC)=-17231.912 | | E(HARM)=0.000 E(CDIH)=15.839 E(NCS )=0.000 E(NOE )=24.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5898.165 E(kin)=5039.792 temperature=350.054 | | Etotal =-10937.957 grad(E)=28.943 E(BOND)=1723.624 E(ANGL)=1427.150 | | E(DIHE)=2276.989 E(IMPR)=341.647 E(VDW )=500.043 E(ELEC)=-17250.043 | | E(HARM)=0.000 E(CDIH)=12.584 E(NCS )=0.000 E(NOE )=30.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.553 E(kin)=30.777 temperature=2.138 | | Etotal =32.430 grad(E)=0.230 E(BOND)=22.259 E(ANGL)=29.288 | | E(DIHE)=4.554 E(IMPR)=13.085 E(VDW )=26.614 E(ELEC)=43.764 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=4.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5745.451 E(kin)=5060.265 temperature=351.476 | | Etotal =-10805.716 grad(E)=29.129 E(BOND)=1737.514 E(ANGL)=1444.930 | | E(DIHE)=2283.880 E(IMPR)=347.913 E(VDW )=517.740 E(ELEC)=-17179.563 | | E(HARM)=0.000 E(CDIH)=11.464 E(NCS )=0.000 E(NOE )=30.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.593 E(kin)=41.366 temperature=2.873 | | Etotal =159.130 grad(E)=0.332 E(BOND)=32.240 E(ANGL)=36.744 | | E(DIHE)=7.982 E(IMPR)=25.215 E(VDW )=38.186 E(ELEC)=121.150 | | E(HARM)=0.000 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=4.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/ps] : 0.01184 -0.03201 -0.01886 ang. mom. [amu A/ps] :-200021.99806 82255.81738 179721.02043 kin. ener. [Kcal/mol] : 0.43872 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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)=-6148.719 E(kin)=4673.355 temperature=324.602 | | Etotal =-10822.074 grad(E)=28.604 E(BOND)=1672.148 E(ANGL)=1433.093 | | E(DIHE)=2279.817 E(IMPR)=484.635 E(VDW )=499.853 E(ELEC)=-17231.912 | | E(HARM)=0.000 E(CDIH)=15.839 E(NCS )=0.000 E(NOE )=24.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6487.552 E(kin)=4690.226 temperature=325.774 | | Etotal =-11177.778 grad(E)=28.094 E(BOND)=1651.017 E(ANGL)=1361.922 | | E(DIHE)=2301.154 E(IMPR)=326.290 E(VDW )=519.979 E(ELEC)=-17373.916 | | E(HARM)=0.000 E(CDIH)=12.170 E(NCS )=0.000 E(NOE )=23.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6356.332 E(kin)=4721.136 temperature=327.920 | | Etotal =-11077.468 grad(E)=28.157 E(BOND)=1643.817 E(ANGL)=1397.434 | | E(DIHE)=2291.627 E(IMPR)=352.486 E(VDW )=497.168 E(ELEC)=-17300.159 | | E(HARM)=0.000 E(CDIH)=12.876 E(NCS )=0.000 E(NOE )=27.283 | | 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 50 steps ----------------------- | E(kin)+E(total)=98.288 E(kin)=36.391 temperature=2.528 | | Etotal =84.843 grad(E)=0.194 E(BOND)=27.958 E(ANGL)=20.156 | | E(DIHE)=7.010 E(IMPR)=30.698 E(VDW )=14.271 E(ELEC)=45.088 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=1.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6629.924 E(kin)=4667.660 temperature=324.206 | | Etotal =-11297.584 grad(E)=27.878 E(BOND)=1667.864 E(ANGL)=1358.565 | | E(DIHE)=2302.423 E(IMPR)=317.719 E(VDW )=585.287 E(ELEC)=-17564.699 | | E(HARM)=0.000 E(CDIH)=9.394 E(NCS )=0.000 E(NOE )=25.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6577.168 E(kin)=4696.028 temperature=326.177 | | Etotal =-11273.196 grad(E)=27.855 E(BOND)=1637.428 E(ANGL)=1359.474 | | E(DIHE)=2298.842 E(IMPR)=317.714 E(VDW )=553.024 E(ELEC)=-17479.791 | | E(HARM)=0.000 E(CDIH)=10.629 E(NCS )=0.000 E(NOE )=29.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.169 E(kin)=25.714 temperature=1.786 | | Etotal =37.389 grad(E)=0.149 E(BOND)=20.417 E(ANGL)=25.850 | | E(DIHE)=5.163 E(IMPR)=11.241 E(VDW )=20.155 E(ELEC)=57.243 | | E(HARM)=0.000 E(CDIH)=2.847 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6466.750 E(kin)=4708.582 temperature=327.048 | | Etotal =-11175.332 grad(E)=28.006 E(BOND)=1640.622 E(ANGL)=1378.454 | | E(DIHE)=2295.234 E(IMPR)=335.100 E(VDW )=525.096 E(ELEC)=-17389.975 | | E(HARM)=0.000 E(CDIH)=11.753 E(NCS )=0.000 E(NOE )=28.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.232 E(kin)=33.917 temperature=2.356 | | Etotal =117.794 grad(E)=0.229 E(BOND)=24.687 E(ANGL)=29.958 | | E(DIHE)=7.136 E(IMPR)=28.925 E(VDW )=32.938 E(ELEC)=103.546 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=4.139 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 604025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6784.186 E(kin)=4681.639 temperature=325.177 | | Etotal =-11465.826 grad(E)=27.531 E(BOND)=1599.338 E(ANGL)=1313.281 | | E(DIHE)=2280.721 E(IMPR)=332.419 E(VDW )=647.989 E(ELEC)=-17680.595 | | E(HARM)=0.000 E(CDIH)=10.432 E(NCS )=0.000 E(NOE )=30.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6699.304 E(kin)=4697.822 temperature=326.301 | | Etotal =-11397.125 grad(E)=27.726 E(BOND)=1623.512 E(ANGL)=1319.509 | | E(DIHE)=2287.132 E(IMPR)=322.982 E(VDW )=626.395 E(ELEC)=-17620.000 | | E(HARM)=0.000 E(CDIH)=10.924 E(NCS )=0.000 E(NOE )=32.421 | | 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)=42.027 E(kin)=16.416 temperature=1.140 | | Etotal =46.888 grad(E)=0.142 E(BOND)=28.966 E(ANGL)=19.662 | | E(DIHE)=6.578 E(IMPR)=13.405 E(VDW )=18.332 E(ELEC)=52.527 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=4.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6544.268 E(kin)=4704.995 temperature=326.799 | | Etotal =-11249.263 grad(E)=27.913 E(BOND)=1634.919 E(ANGL)=1358.806 | | E(DIHE)=2292.533 E(IMPR)=331.061 E(VDW )=558.862 E(ELEC)=-17466.650 | | E(HARM)=0.000 E(CDIH)=11.477 E(NCS )=0.000 E(NOE )=29.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.335 E(kin)=29.706 temperature=2.063 | | Etotal =144.620 grad(E)=0.244 E(BOND)=27.405 E(ANGL)=38.721 | | E(DIHE)=7.935 E(IMPR)=25.501 E(VDW )=55.818 E(ELEC)=140.803 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=4.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6713.045 E(kin)=4611.336 temperature=320.294 | | Etotal =-11324.380 grad(E)=27.865 E(BOND)=1665.582 E(ANGL)=1319.806 | | E(DIHE)=2298.558 E(IMPR)=331.524 E(VDW )=666.644 E(ELEC)=-17643.086 | | E(HARM)=0.000 E(CDIH)=12.613 E(NCS )=0.000 E(NOE )=23.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6777.369 E(kin)=4669.028 temperature=324.301 | | Etotal =-11446.397 grad(E)=27.613 E(BOND)=1613.725 E(ANGL)=1321.468 | | E(DIHE)=2289.828 E(IMPR)=336.736 E(VDW )=620.839 E(ELEC)=-17663.521 | | E(HARM)=0.000 E(CDIH)=10.529 E(NCS )=0.000 E(NOE )=23.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.435 E(kin)=28.019 temperature=1.946 | | Etotal =43.323 grad(E)=0.172 E(BOND)=18.767 E(ANGL)=19.675 | | E(DIHE)=6.817 E(IMPR)=19.596 E(VDW )=28.565 E(ELEC)=34.928 | | E(HARM)=0.000 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=4.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6602.543 E(kin)=4696.003 temperature=326.175 | | Etotal =-11298.546 grad(E)=27.838 E(BOND)=1629.620 E(ANGL)=1349.471 | | E(DIHE)=2291.857 E(IMPR)=332.479 E(VDW )=574.357 E(ELEC)=-17515.868 | | E(HARM)=0.000 E(CDIH)=11.240 E(NCS )=0.000 E(NOE )=28.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.281 E(kin)=33.176 temperature=2.304 | | Etotal =153.108 grad(E)=0.262 E(BOND)=27.121 E(ANGL)=38.505 | | E(DIHE)=7.759 E(IMPR)=24.285 E(VDW )=57.104 E(ELEC)=149.804 | | E(HARM)=0.000 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=5.202 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/ps] : -0.00602 0.02061 -0.02923 ang. mom. [amu A/ps] :-186619.93757 73564.26526 41264.12472 kin. ener. [Kcal/mol] : 0.37960 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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)=-6889.276 E(kin)=4291.606 temperature=298.086 | | Etotal =-11180.881 grad(E)=28.016 E(BOND)=1636.750 E(ANGL)=1362.763 | | E(DIHE)=2298.558 E(IMPR)=460.898 E(VDW )=666.644 E(ELEC)=-17643.086 | | E(HARM)=0.000 E(CDIH)=12.613 E(NCS )=0.000 E(NOE )=23.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7382.928 E(kin)=4375.351 temperature=303.903 | | Etotal =-11758.279 grad(E)=27.253 E(BOND)=1577.980 E(ANGL)=1247.757 | | E(DIHE)=2284.706 E(IMPR)=308.595 E(VDW )=655.089 E(ELEC)=-17878.860 | | E(HARM)=0.000 E(CDIH)=11.901 E(NCS )=0.000 E(NOE )=34.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7169.210 E(kin)=4381.801 temperature=304.351 | | Etotal =-11551.011 grad(E)=27.374 E(BOND)=1578.502 E(ANGL)=1295.836 | | E(DIHE)=2294.596 E(IMPR)=352.962 E(VDW )=642.299 E(ELEC)=-17755.858 | | E(HARM)=0.000 E(CDIH)=11.006 E(NCS )=0.000 E(NOE )=29.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=169.035 E(kin)=38.228 temperature=2.655 | | Etotal =158.887 grad(E)=0.293 E(BOND)=30.776 E(ANGL)=35.503 | | E(DIHE)=8.016 E(IMPR)=43.424 E(VDW )=20.580 E(ELEC)=83.063 | | E(HARM)=0.000 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=3.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7488.225 E(kin)=4276.185 temperature=297.015 | | Etotal =-11764.410 grad(E)=27.040 E(BOND)=1579.762 E(ANGL)=1273.728 | | E(DIHE)=2286.859 E(IMPR)=298.637 E(VDW )=674.702 E(ELEC)=-17915.194 | | E(HARM)=0.000 E(CDIH)=6.858 E(NCS )=0.000 E(NOE )=30.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7466.512 E(kin)=4329.537 temperature=300.721 | | Etotal =-11796.049 grad(E)=26.896 E(BOND)=1549.109 E(ANGL)=1240.489 | | E(DIHE)=2300.233 E(IMPR)=306.661 E(VDW )=668.013 E(ELEC)=-17904.546 | | E(HARM)=0.000 E(CDIH)=9.733 E(NCS )=0.000 E(NOE )=34.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.796 E(kin)=33.950 temperature=2.358 | | Etotal =28.058 grad(E)=0.207 E(BOND)=27.260 E(ANGL)=19.507 | | E(DIHE)=5.695 E(IMPR)=17.300 E(VDW )=15.990 E(ELEC)=25.492 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=7.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7317.861 E(kin)=4355.669 temperature=302.536 | | Etotal =-11673.530 grad(E)=27.135 E(BOND)=1563.806 E(ANGL)=1268.163 | | E(DIHE)=2297.414 E(IMPR)=329.811 E(VDW )=655.156 E(ELEC)=-17830.202 | | E(HARM)=0.000 E(CDIH)=10.370 E(NCS )=0.000 E(NOE )=31.953 | | 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 100 steps ----------------------- | E(kin)+E(total)=191.258 E(kin)=44.608 temperature=3.098 | | Etotal =167.413 grad(E)=0.348 E(BOND)=32.575 E(ANGL)=39.829 | | E(DIHE)=7.503 E(IMPR)=40.354 E(VDW )=22.470 E(ELEC)=96.445 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=6.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7547.492 E(kin)=4322.601 temperature=300.239 | | Etotal =-11870.093 grad(E)=26.855 E(BOND)=1537.358 E(ANGL)=1247.870 | | E(DIHE)=2300.538 E(IMPR)=304.776 E(VDW )=797.391 E(ELEC)=-18094.118 | | E(HARM)=0.000 E(CDIH)=11.441 E(NCS )=0.000 E(NOE )=24.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7509.527 E(kin)=4327.093 temperature=300.551 | | Etotal =-11836.620 grad(E)=26.868 E(BOND)=1554.519 E(ANGL)=1253.196 | | E(DIHE)=2292.385 E(IMPR)=291.504 E(VDW )=702.334 E(ELEC)=-17969.442 | | E(HARM)=0.000 E(CDIH)=8.074 E(NCS )=0.000 E(NOE )=30.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.785 E(kin)=27.982 temperature=1.944 | | Etotal =37.444 grad(E)=0.169 E(BOND)=26.454 E(ANGL)=20.264 | | E(DIHE)=7.056 E(IMPR)=11.911 E(VDW )=45.112 E(ELEC)=52.116 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=6.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7381.750 E(kin)=4346.144 temperature=301.874 | | Etotal =-11727.893 grad(E)=27.046 E(BOND)=1560.710 E(ANGL)=1263.174 | | E(DIHE)=2295.738 E(IMPR)=317.042 E(VDW )=670.882 E(ELEC)=-17876.616 | | E(HARM)=0.000 E(CDIH)=9.605 E(NCS )=0.000 E(NOE )=31.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.029 E(kin)=42.060 temperature=2.921 | | Etotal =158.312 grad(E)=0.326 E(BOND)=30.982 E(ANGL)=35.273 | | E(DIHE)=7.729 E(IMPR)=38.197 E(VDW )=38.853 E(ELEC)=106.841 | | E(HARM)=0.000 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=6.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7623.270 E(kin)=4351.052 temperature=302.215 | | Etotal =-11974.322 grad(E)=26.496 E(BOND)=1562.416 E(ANGL)=1248.132 | | E(DIHE)=2270.543 E(IMPR)=312.835 E(VDW )=758.447 E(ELEC)=-18163.068 | | E(HARM)=0.000 E(CDIH)=10.323 E(NCS )=0.000 E(NOE )=26.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7578.393 E(kin)=4329.112 temperature=300.691 | | Etotal =-11907.505 grad(E)=26.751 E(BOND)=1544.120 E(ANGL)=1255.011 | | E(DIHE)=2285.929 E(IMPR)=301.940 E(VDW )=795.930 E(ELEC)=-18133.035 | | E(HARM)=0.000 E(CDIH)=12.166 E(NCS )=0.000 E(NOE )=30.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.031 E(kin)=29.710 temperature=2.064 | | Etotal =37.586 grad(E)=0.128 E(BOND)=28.650 E(ANGL)=22.443 | | E(DIHE)=8.489 E(IMPR)=10.146 E(VDW )=25.736 E(ELEC)=32.485 | | E(HARM)=0.000 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=5.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7430.910 E(kin)=4341.886 temperature=301.579 | | Etotal =-11772.796 grad(E)=26.972 E(BOND)=1556.563 E(ANGL)=1261.133 | | E(DIHE)=2293.286 E(IMPR)=313.267 E(VDW )=702.144 E(ELEC)=-17940.720 | | E(HARM)=0.000 E(CDIH)=10.245 E(NCS )=0.000 E(NOE )=31.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.811 E(kin)=40.023 temperature=2.780 | | Etotal =158.742 grad(E)=0.316 E(BOND)=31.252 E(ANGL)=32.735 | | E(DIHE)=8.993 E(IMPR)=34.099 E(VDW )=65.036 E(ELEC)=145.442 | | E(HARM)=0.000 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=6.204 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/ps] : -0.00356 0.06553 0.04234 ang. mom. [amu A/ps] : -42286.91837 -63152.99203 -40588.05166 kin. ener. [Kcal/mol] : 1.76020 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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)=-7896.638 E(kin)=3966.453 temperature=275.502 | | Etotal =-11863.091 grad(E)=26.845 E(BOND)=1536.021 E(ANGL)=1290.432 | | E(DIHE)=2270.543 E(IMPR)=408.161 E(VDW )=758.447 E(ELEC)=-18163.068 | | E(HARM)=0.000 E(CDIH)=10.323 E(NCS )=0.000 E(NOE )=26.051 | | 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 610597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8228.458 E(kin)=3945.509 temperature=274.047 | | Etotal =-12173.966 grad(E)=26.615 E(BOND)=1555.588 E(ANGL)=1194.369 | | E(DIHE)=2287.432 E(IMPR)=287.728 E(VDW )=791.504 E(ELEC)=-18325.239 | | E(HARM)=0.000 E(CDIH)=8.193 E(NCS )=0.000 E(NOE )=26.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8096.584 E(kin)=4000.250 temperature=277.849 | | Etotal =-12096.834 grad(E)=26.362 E(BOND)=1523.213 E(ANGL)=1195.064 | | E(DIHE)=2284.568 E(IMPR)=304.962 E(VDW )=752.975 E(ELEC)=-18201.133 | | E(HARM)=0.000 E(CDIH)=9.782 E(NCS )=0.000 E(NOE )=33.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.257 E(kin)=32.651 temperature=2.268 | | Etotal =96.410 grad(E)=0.288 E(BOND)=42.299 E(ANGL)=31.116 | | E(DIHE)=9.478 E(IMPR)=23.795 E(VDW )=21.174 E(ELEC)=50.468 | | E(HARM)=0.000 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=3.528 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8387.834 E(kin)=3957.091 temperature=274.851 | | Etotal =-12344.925 grad(E)=26.055 E(BOND)=1535.500 E(ANGL)=1182.866 | | E(DIHE)=2301.372 E(IMPR)=276.212 E(VDW )=784.199 E(ELEC)=-18462.209 | | E(HARM)=0.000 E(CDIH)=8.796 E(NCS )=0.000 E(NOE )=28.339 | | 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)=-8327.254 E(kin)=3978.724 temperature=276.354 | | Etotal =-12305.978 grad(E)=25.985 E(BOND)=1508.607 E(ANGL)=1175.345 | | E(DIHE)=2295.610 E(IMPR)=265.760 E(VDW )=781.407 E(ELEC)=-18375.276 | | E(HARM)=0.000 E(CDIH)=9.135 E(NCS )=0.000 E(NOE )=33.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.187 E(kin)=28.367 temperature=1.970 | | Etotal =49.018 grad(E)=0.262 E(BOND)=35.356 E(ANGL)=21.988 | | E(DIHE)=7.872 E(IMPR)=8.980 E(VDW )=7.550 E(ELEC)=44.559 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=3.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8211.919 E(kin)=3989.487 temperature=277.102 | | Etotal =-12201.406 grad(E)=26.174 E(BOND)=1515.910 E(ANGL)=1185.205 | | E(DIHE)=2290.089 E(IMPR)=285.361 E(VDW )=767.191 E(ELEC)=-18288.204 | | E(HARM)=0.000 E(CDIH)=9.458 E(NCS )=0.000 E(NOE )=33.584 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.804 E(kin)=32.423 temperature=2.252 | | Etotal =129.554 grad(E)=0.334 E(BOND)=39.660 E(ANGL)=28.689 | | E(DIHE)=10.314 E(IMPR)=26.601 E(VDW )=21.325 E(ELEC)=99.236 | | E(HARM)=0.000 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=3.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8422.379 E(kin)=3947.752 temperature=274.203 | | Etotal =-12370.131 grad(E)=25.962 E(BOND)=1556.966 E(ANGL)=1129.246 | | E(DIHE)=2310.735 E(IMPR)=288.752 E(VDW )=849.220 E(ELEC)=-18540.406 | | E(HARM)=0.000 E(CDIH)=8.162 E(NCS )=0.000 E(NOE )=27.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8405.014 E(kin)=3963.320 temperature=275.284 | | Etotal =-12368.334 grad(E)=25.863 E(BOND)=1490.363 E(ANGL)=1148.292 | | E(DIHE)=2306.045 E(IMPR)=281.661 E(VDW )=823.540 E(ELEC)=-18458.090 | | E(HARM)=0.000 E(CDIH)=7.995 E(NCS )=0.000 E(NOE )=31.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.240 E(kin)=30.086 temperature=2.090 | | Etotal =31.407 grad(E)=0.312 E(BOND)=32.966 E(ANGL)=25.753 | | E(DIHE)=5.838 E(IMPR)=9.251 E(VDW )=24.654 E(ELEC)=32.649 | | E(HARM)=0.000 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=5.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8276.284 E(kin)=3980.764 temperature=276.496 | | Etotal =-12257.049 grad(E)=26.070 E(BOND)=1507.394 E(ANGL)=1172.901 | | E(DIHE)=2295.408 E(IMPR)=284.128 E(VDW )=785.974 E(ELEC)=-18344.833 | | E(HARM)=0.000 E(CDIH)=8.970 E(NCS )=0.000 E(NOE )=33.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.357 E(kin)=33.981 temperature=2.360 | | Etotal =133.080 grad(E)=0.358 E(BOND)=39.445 E(ANGL)=32.750 | | E(DIHE)=11.784 E(IMPR)=22.435 E(VDW )=34.805 E(ELEC)=115.473 | | E(HARM)=0.000 E(CDIH)=2.278 E(NCS )=0.000 E(NOE )=4.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8512.277 E(kin)=3977.568 temperature=276.274 | | Etotal =-12489.845 grad(E)=25.575 E(BOND)=1528.290 E(ANGL)=1123.019 | | E(DIHE)=2302.868 E(IMPR)=271.828 E(VDW )=843.428 E(ELEC)=-18612.059 | | E(HARM)=0.000 E(CDIH)=12.715 E(NCS )=0.000 E(NOE )=40.065 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8473.522 E(kin)=3970.329 temperature=275.771 | | Etotal =-12443.851 grad(E)=25.750 E(BOND)=1497.857 E(ANGL)=1141.835 | | E(DIHE)=2303.740 E(IMPR)=287.630 E(VDW )=862.855 E(ELEC)=-18579.084 | | E(HARM)=0.000 E(CDIH)=9.347 E(NCS )=0.000 E(NOE )=31.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.257 E(kin)=25.878 temperature=1.797 | | Etotal =39.897 grad(E)=0.160 E(BOND)=37.414 E(ANGL)=21.392 | | E(DIHE)=7.884 E(IMPR)=8.368 E(VDW )=21.351 E(ELEC)=27.117 | | E(HARM)=0.000 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=4.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8325.594 E(kin)=3978.155 temperature=276.315 | | Etotal =-12303.749 grad(E)=25.990 E(BOND)=1505.010 E(ANGL)=1165.134 | | E(DIHE)=2297.491 E(IMPR)=285.003 E(VDW )=805.194 E(ELEC)=-18403.396 | | E(HARM)=0.000 E(CDIH)=9.065 E(NCS )=0.000 E(NOE )=32.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.509 E(kin)=32.463 temperature=2.255 | | Etotal =142.210 grad(E)=0.349 E(BOND)=39.166 E(ANGL)=33.163 | | E(DIHE)=11.520 E(IMPR)=19.932 E(VDW )=46.160 E(ELEC)=143.084 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=4.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/ps] : -0.00455 -0.00069 0.01495 ang. mom. [amu A/ps] : 22713.59285 -70980.12813-140362.70362 kin. ener. [Kcal/mol] : 0.07065 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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)=-8792.638 E(kin)=3595.405 temperature=249.729 | | Etotal =-12388.043 grad(E)=26.118 E(BOND)=1505.336 E(ANGL)=1163.959 | | E(DIHE)=2302.868 E(IMPR)=355.645 E(VDW )=843.428 E(ELEC)=-18612.059 | | E(HARM)=0.000 E(CDIH)=12.715 E(NCS )=0.000 E(NOE )=40.065 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 612735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9220.856 E(kin)=3599.089 temperature=249.985 | | Etotal =-12819.946 grad(E)=24.891 E(BOND)=1462.367 E(ANGL)=1043.989 | | E(DIHE)=2298.609 E(IMPR)=253.032 E(VDW )=859.086 E(ELEC)=-18772.742 | | E(HARM)=0.000 E(CDIH)=10.245 E(NCS )=0.000 E(NOE )=25.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9052.084 E(kin)=3650.954 temperature=253.588 | | Etotal =-12703.038 grad(E)=25.222 E(BOND)=1426.266 E(ANGL)=1094.085 | | E(DIHE)=2289.573 E(IMPR)=279.020 E(VDW )=854.602 E(ELEC)=-18688.528 | | E(HARM)=0.000 E(CDIH)=10.790 E(NCS )=0.000 E(NOE )=31.153 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.027 E(kin)=31.782 temperature=2.208 | | Etotal =110.160 grad(E)=0.252 E(BOND)=43.430 E(ANGL)=35.224 | | E(DIHE)=6.750 E(IMPR)=18.862 E(VDW )=19.780 E(ELEC)=49.424 | | E(HARM)=0.000 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=3.810 | | 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 614655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9240.256 E(kin)=3573.229 temperature=248.189 | | Etotal =-12813.485 grad(E)=24.910 E(BOND)=1446.193 E(ANGL)=1083.650 | | E(DIHE)=2303.762 E(IMPR)=264.108 E(VDW )=854.327 E(ELEC)=-18803.075 | | E(HARM)=0.000 E(CDIH)=9.605 E(NCS )=0.000 E(NOE )=27.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9239.392 E(kin)=3601.034 temperature=250.120 | | Etotal =-12840.426 grad(E)=24.871 E(BOND)=1403.651 E(ANGL)=1065.002 | | E(DIHE)=2302.749 E(IMPR)=259.158 E(VDW )=909.072 E(ELEC)=-18815.605 | | E(HARM)=0.000 E(CDIH)=6.837 E(NCS )=0.000 E(NOE )=28.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.837 E(kin)=24.367 temperature=1.693 | | Etotal =25.334 grad(E)=0.188 E(BOND)=33.252 E(ANGL)=18.672 | | E(DIHE)=5.391 E(IMPR)=8.507 E(VDW )=31.931 E(ELEC)=36.432 | | E(HARM)=0.000 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=5.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9145.738 E(kin)=3625.994 temperature=251.854 | | Etotal =-12771.732 grad(E)=25.046 E(BOND)=1414.958 E(ANGL)=1079.544 | | E(DIHE)=2296.161 E(IMPR)=269.089 E(VDW )=881.837 E(ELEC)=-18752.066 | | E(HARM)=0.000 E(CDIH)=8.814 E(NCS )=0.000 E(NOE )=29.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.063 E(kin)=37.748 temperature=2.622 | | Etotal =105.392 grad(E)=0.284 E(BOND)=40.297 E(ANGL)=31.720 | | E(DIHE)=8.984 E(IMPR)=17.683 E(VDW )=38.042 E(ELEC)=76.956 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=4.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9279.498 E(kin)=3637.368 temperature=252.644 | | Etotal =-12916.865 grad(E)=24.693 E(BOND)=1418.288 E(ANGL)=1044.098 | | E(DIHE)=2303.271 E(IMPR)=245.648 E(VDW )=869.035 E(ELEC)=-18839.985 | | E(HARM)=0.000 E(CDIH)=13.015 E(NCS )=0.000 E(NOE )=29.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9252.512 E(kin)=3606.262 temperature=250.484 | | Etotal =-12858.774 grad(E)=24.817 E(BOND)=1400.706 E(ANGL)=1071.499 | | E(DIHE)=2299.902 E(IMPR)=253.055 E(VDW )=852.863 E(ELEC)=-18776.609 | | E(HARM)=0.000 E(CDIH)=8.918 E(NCS )=0.000 E(NOE )=30.892 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.430 E(kin)=29.481 temperature=2.048 | | Etotal =37.182 grad(E)=0.275 E(BOND)=34.965 E(ANGL)=25.920 | | E(DIHE)=4.057 E(IMPR)=10.332 E(VDW )=12.527 E(ELEC)=36.292 | | E(HARM)=0.000 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=3.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9181.330 E(kin)=3619.417 temperature=251.397 | | Etotal =-12800.746 grad(E)=24.970 E(BOND)=1410.207 E(ANGL)=1076.862 | | E(DIHE)=2297.408 E(IMPR)=263.744 E(VDW )=872.179 E(ELEC)=-18760.247 | | E(HARM)=0.000 E(CDIH)=8.849 E(NCS )=0.000 E(NOE )=30.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.966 E(kin)=36.417 temperature=2.529 | | Etotal =97.721 grad(E)=0.301 E(BOND)=39.181 E(ANGL)=30.151 | | E(DIHE)=7.900 E(IMPR)=17.354 E(VDW )=34.694 E(ELEC)=67.239 | | E(HARM)=0.000 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=4.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9320.869 E(kin)=3645.381 temperature=253.201 | | Etotal =-12966.249 grad(E)=24.368 E(BOND)=1402.854 E(ANGL)=1041.175 | | E(DIHE)=2289.109 E(IMPR)=269.173 E(VDW )=893.259 E(ELEC)=-18911.305 | | E(HARM)=0.000 E(CDIH)=14.181 E(NCS )=0.000 E(NOE )=35.305 | | 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)=-9300.967 E(kin)=3604.124 temperature=250.335 | | Etotal =-12905.091 grad(E)=24.728 E(BOND)=1399.447 E(ANGL)=1062.974 | | E(DIHE)=2293.894 E(IMPR)=261.854 E(VDW )=909.003 E(ELEC)=-18878.332 | | E(HARM)=0.000 E(CDIH)=10.608 E(NCS )=0.000 E(NOE )=35.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.170 E(kin)=20.239 temperature=1.406 | | Etotal =22.829 grad(E)=0.198 E(BOND)=34.696 E(ANGL)=17.425 | | E(DIHE)=5.872 E(IMPR)=13.884 E(VDW )=28.910 E(ELEC)=51.097 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=3.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9211.239 E(kin)=3615.593 temperature=251.132 | | Etotal =-12826.832 grad(E)=24.909 E(BOND)=1407.517 E(ANGL)=1073.390 | | E(DIHE)=2296.530 E(IMPR)=263.272 E(VDW )=881.385 E(ELEC)=-18789.769 | | E(HARM)=0.000 E(CDIH)=9.288 E(NCS )=0.000 E(NOE )=31.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.409 E(kin)=33.777 temperature=2.346 | | Etotal =96.612 grad(E)=0.298 E(BOND)=38.393 E(ANGL)=28.176 | | E(DIHE)=7.599 E(IMPR)=16.575 E(VDW )=36.959 E(ELEC)=81.597 | | E(HARM)=0.000 E(CDIH)=2.538 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/ps] : -0.01323 -0.01037 0.01097 ang. mom. [amu A/ps] : 143551.20503 32340.43666-247294.40320 kin. ener. [Kcal/mol] : 0.11632 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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)=-9607.365 E(kin)=3259.066 temperature=226.368 | | Etotal =-12866.431 grad(E)=25.101 E(BOND)=1381.697 E(ANGL)=1078.475 | | E(DIHE)=2289.109 E(IMPR)=352.848 E(VDW )=893.259 E(ELEC)=-18911.305 | | E(HARM)=0.000 E(CDIH)=14.181 E(NCS )=0.000 E(NOE )=35.305 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9966.135 E(kin)=3290.993 temperature=228.586 | | Etotal =-13257.128 grad(E)=23.836 E(BOND)=1300.910 E(ANGL)=984.669 | | E(DIHE)=2294.147 E(IMPR)=252.026 E(VDW )=893.548 E(ELEC)=-19026.217 | | E(HARM)=0.000 E(CDIH)=14.532 E(NCS )=0.000 E(NOE )=29.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9868.835 E(kin)=3283.480 temperature=228.064 | | Etotal =-13152.315 grad(E)=24.234 E(BOND)=1336.188 E(ANGL)=1003.263 | | E(DIHE)=2297.120 E(IMPR)=269.662 E(VDW )=907.285 E(ELEC)=-19009.818 | | E(HARM)=0.000 E(CDIH)=10.404 E(NCS )=0.000 E(NOE )=33.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.505 E(kin)=43.499 temperature=3.021 | | Etotal =99.926 grad(E)=0.283 E(BOND)=29.261 E(ANGL)=26.208 | | E(DIHE)=5.849 E(IMPR)=16.767 E(VDW )=12.320 E(ELEC)=64.754 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=4.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10075.913 E(kin)=3235.981 temperature=224.765 | | Etotal =-13311.893 grad(E)=23.894 E(BOND)=1339.442 E(ANGL)=992.164 | | E(DIHE)=2313.613 E(IMPR)=261.753 E(VDW )=969.676 E(ELEC)=-19228.264 | | E(HARM)=0.000 E(CDIH)=11.191 E(NCS )=0.000 E(NOE )=28.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10013.205 E(kin)=3251.740 temperature=225.859 | | Etotal =-13264.945 grad(E)=23.928 E(BOND)=1317.593 E(ANGL)=989.871 | | E(DIHE)=2305.162 E(IMPR)=251.771 E(VDW )=905.845 E(ELEC)=-19081.507 | | E(HARM)=0.000 E(CDIH)=11.476 E(NCS )=0.000 E(NOE )=34.843 | | 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)=33.944 E(kin)=20.407 temperature=1.417 | | Etotal =41.820 grad(E)=0.142 E(BOND)=31.655 E(ANGL)=19.665 | | E(DIHE)=8.793 E(IMPR)=7.452 E(VDW )=46.670 E(ELEC)=93.296 | | E(HARM)=0.000 E(CDIH)=1.873 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)=-9941.020 E(kin)=3267.610 temperature=226.962 | | Etotal =-13208.630 grad(E)=24.081 E(BOND)=1326.891 E(ANGL)=996.567 | | E(DIHE)=2301.141 E(IMPR)=260.716 E(VDW )=906.565 E(ELEC)=-19045.662 | | E(HARM)=0.000 E(CDIH)=10.940 E(NCS )=0.000 E(NOE )=34.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.887 E(kin)=37.499 temperature=2.605 | | Etotal =95.071 grad(E)=0.271 E(BOND)=31.868 E(ANGL)=24.117 | | E(DIHE)=8.481 E(IMPR)=15.759 E(VDW )=34.139 E(ELEC)=87.940 | | E(HARM)=0.000 E(CDIH)=2.483 E(NCS )=0.000 E(NOE )=3.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10092.347 E(kin)=3216.981 temperature=223.445 | | Etotal =-13309.328 grad(E)=24.076 E(BOND)=1331.845 E(ANGL)=951.371 | | E(DIHE)=2313.086 E(IMPR)=268.500 E(VDW )=978.633 E(ELEC)=-19200.446 | | E(HARM)=0.000 E(CDIH)=10.672 E(NCS )=0.000 E(NOE )=37.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10077.697 E(kin)=3241.538 temperature=225.151 | | Etotal =-13319.235 grad(E)=23.834 E(BOND)=1310.828 E(ANGL)=977.622 | | E(DIHE)=2310.644 E(IMPR)=249.878 E(VDW )=953.523 E(ELEC)=-19159.752 | | E(HARM)=0.000 E(CDIH)=7.943 E(NCS )=0.000 E(NOE )=30.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.103 E(kin)=15.814 temperature=1.098 | | Etotal =17.828 grad(E)=0.187 E(BOND)=31.880 E(ANGL)=21.642 | | E(DIHE)=5.918 E(IMPR)=7.457 E(VDW )=18.000 E(ELEC)=31.815 | | E(HARM)=0.000 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=6.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9986.579 E(kin)=3258.919 temperature=226.358 | | Etotal =-13245.498 grad(E)=23.998 E(BOND)=1321.537 E(ANGL)=990.252 | | E(DIHE)=2304.309 E(IMPR)=257.104 E(VDW )=922.218 E(ELEC)=-19083.692 | | E(HARM)=0.000 E(CDIH)=9.941 E(NCS )=0.000 E(NOE )=32.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.223 E(kin)=34.233 temperature=2.378 | | Etotal =94.075 grad(E)=0.272 E(BOND)=32.759 E(ANGL)=24.973 | | E(DIHE)=8.927 E(IMPR)=14.499 E(VDW )=37.081 E(ELEC)=91.572 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=5.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10144.373 E(kin)=3250.945 temperature=225.804 | | Etotal =-13395.318 grad(E)=23.682 E(BOND)=1322.364 E(ANGL)=990.416 | | E(DIHE)=2284.997 E(IMPR)=250.389 E(VDW )=942.142 E(ELEC)=-19227.502 | | E(HARM)=0.000 E(CDIH)=11.890 E(NCS )=0.000 E(NOE )=29.986 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10122.108 E(kin)=3246.133 temperature=225.470 | | Etotal =-13368.241 grad(E)=23.791 E(BOND)=1312.403 E(ANGL)=985.866 | | E(DIHE)=2290.484 E(IMPR)=258.020 E(VDW )=992.812 E(ELEC)=-19249.145 | | E(HARM)=0.000 E(CDIH)=11.261 E(NCS )=0.000 E(NOE )=30.059 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.756 E(kin)=17.954 temperature=1.247 | | Etotal =25.314 grad(E)=0.231 E(BOND)=29.006 E(ANGL)=21.512 | | E(DIHE)=8.506 E(IMPR)=10.564 E(VDW )=24.085 E(ELEC)=36.132 | | E(HARM)=0.000 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=4.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10020.461 E(kin)=3255.723 temperature=226.136 | | Etotal =-13276.184 grad(E)=23.947 E(BOND)=1319.253 E(ANGL)=989.155 | | E(DIHE)=2300.853 E(IMPR)=257.333 E(VDW )=939.866 E(ELEC)=-19125.055 | | E(HARM)=0.000 E(CDIH)=10.271 E(NCS )=0.000 E(NOE )=32.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.143 E(kin)=31.467 temperature=2.186 | | Etotal =98.095 grad(E)=0.278 E(BOND)=32.107 E(ANGL)=24.229 | | E(DIHE)=10.663 E(IMPR)=13.628 E(VDW )=45.942 E(ELEC)=108.389 | | E(HARM)=0.000 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=5.352 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/ps] : -0.01451 -0.00970 0.01733 ang. mom. [amu A/ps] : -15909.95007 -39815.41932 -44132.95174 kin. ener. [Kcal/mol] : 0.17460 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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)=-10505.233 E(kin)=2857.668 temperature=198.488 | | Etotal =-13362.901 grad(E)=23.836 E(BOND)=1300.759 E(ANGL)=1027.304 | | E(DIHE)=2284.997 E(IMPR)=267.523 E(VDW )=942.142 E(ELEC)=-19227.502 | | E(HARM)=0.000 E(CDIH)=11.890 E(NCS )=0.000 E(NOE )=29.986 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10883.515 E(kin)=2873.535 temperature=199.590 | | Etotal =-13757.050 grad(E)=22.814 E(BOND)=1247.466 E(ANGL)=897.894 | | E(DIHE)=2299.780 E(IMPR)=228.751 E(VDW )=921.288 E(ELEC)=-19394.008 | | E(HARM)=0.000 E(CDIH)=10.978 E(NCS )=0.000 E(NOE )=30.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10719.930 E(kin)=2925.662 temperature=203.211 | | Etotal =-13645.592 grad(E)=22.983 E(BOND)=1235.718 E(ANGL)=931.015 | | E(DIHE)=2287.173 E(IMPR)=241.347 E(VDW )=929.289 E(ELEC)=-19313.301 | | E(HARM)=0.000 E(CDIH)=12.406 E(NCS )=0.000 E(NOE )=30.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.558 E(kin)=33.459 temperature=2.324 | | Etotal =112.494 grad(E)=0.303 E(BOND)=32.095 E(ANGL)=31.193 | | E(DIHE)=5.564 E(IMPR)=10.173 E(VDW )=9.588 E(ELEC)=65.053 | | E(HARM)=0.000 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=5.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10942.975 E(kin)=2873.773 temperature=199.606 | | Etotal =-13816.748 grad(E)=22.529 E(BOND)=1218.147 E(ANGL)=906.402 | | E(DIHE)=2304.367 E(IMPR)=246.812 E(VDW )=1022.772 E(ELEC)=-19554.373 | | E(HARM)=0.000 E(CDIH)=6.605 E(NCS )=0.000 E(NOE )=32.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10913.924 E(kin)=2886.555 temperature=200.494 | | Etotal =-13800.479 grad(E)=22.627 E(BOND)=1209.284 E(ANGL)=900.862 | | E(DIHE)=2300.547 E(IMPR)=229.545 E(VDW )=964.822 E(ELEC)=-19444.494 | | E(HARM)=0.000 E(CDIH)=9.595 E(NCS )=0.000 E(NOE )=29.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.124 E(kin)=20.357 temperature=1.414 | | Etotal =28.413 grad(E)=0.189 E(BOND)=23.101 E(ANGL)=17.352 | | E(DIHE)=3.818 E(IMPR)=11.358 E(VDW )=26.521 E(ELEC)=47.060 | | E(HARM)=0.000 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=2.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10816.927 E(kin)=2906.109 temperature=201.852 | | Etotal =-13723.036 grad(E)=22.805 E(BOND)=1222.501 E(ANGL)=915.938 | | E(DIHE)=2293.860 E(IMPR)=235.446 E(VDW )=947.056 E(ELEC)=-19378.898 | | E(HARM)=0.000 E(CDIH)=11.000 E(NCS )=0.000 E(NOE )=30.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.542 E(kin)=33.901 temperature=2.355 | | Etotal =112.821 grad(E)=0.309 E(BOND)=30.928 E(ANGL)=29.399 | | E(DIHE)=8.215 E(IMPR)=12.291 E(VDW )=26.707 E(ELEC)=86.754 | | E(HARM)=0.000 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=4.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11049.507 E(kin)=2898.408 temperature=201.318 | | Etotal =-13947.915 grad(E)=22.449 E(BOND)=1198.560 E(ANGL)=878.546 | | E(DIHE)=2282.631 E(IMPR)=227.949 E(VDW )=1016.160 E(ELEC)=-19587.826 | | E(HARM)=0.000 E(CDIH)=10.541 E(NCS )=0.000 E(NOE )=25.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10994.659 E(kin)=2893.623 temperature=200.985 | | Etotal =-13888.282 grad(E)=22.477 E(BOND)=1204.159 E(ANGL)=897.447 | | E(DIHE)=2292.502 E(IMPR)=229.880 E(VDW )=993.236 E(ELEC)=-19543.093 | | E(HARM)=0.000 E(CDIH)=9.002 E(NCS )=0.000 E(NOE )=28.587 | | 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)=31.071 E(kin)=18.134 temperature=1.260 | | Etotal =35.980 grad(E)=0.189 E(BOND)=24.173 E(ANGL)=21.197 | | E(DIHE)=6.394 E(IMPR)=7.977 E(VDW )=13.086 E(ELEC)=19.691 | | E(HARM)=0.000 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=4.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10876.171 E(kin)=2901.947 temperature=201.563 | | Etotal =-13778.118 grad(E)=22.696 E(BOND)=1216.387 E(ANGL)=909.774 | | E(DIHE)=2293.407 E(IMPR)=233.591 E(VDW )=962.449 E(ELEC)=-19433.629 | | E(HARM)=0.000 E(CDIH)=10.334 E(NCS )=0.000 E(NOE )=29.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.757 E(kin)=30.174 temperature=2.096 | | Etotal =122.415 grad(E)=0.316 E(BOND)=30.121 E(ANGL)=28.319 | | E(DIHE)=7.683 E(IMPR)=11.350 E(VDW )=31.726 E(ELEC)=105.536 | | E(HARM)=0.000 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=4.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11048.952 E(kin)=2916.156 temperature=202.550 | | Etotal =-13965.108 grad(E)=22.068 E(BOND)=1225.002 E(ANGL)=858.804 | | E(DIHE)=2283.682 E(IMPR)=221.362 E(VDW )=1061.767 E(ELEC)=-19657.638 | | E(HARM)=0.000 E(CDIH)=12.571 E(NCS )=0.000 E(NOE )=29.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11054.840 E(kin)=2879.366 temperature=199.995 | | Etotal =-13934.206 grad(E)=22.372 E(BOND)=1212.019 E(ANGL)=883.155 | | E(DIHE)=2282.160 E(IMPR)=225.157 E(VDW )=1016.511 E(ELEC)=-19591.695 | | E(HARM)=0.000 E(CDIH)=9.322 E(NCS )=0.000 E(NOE )=29.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.353 E(kin)=21.919 temperature=1.522 | | Etotal =22.309 grad(E)=0.264 E(BOND)=18.541 E(ANGL)=18.258 | | E(DIHE)=5.312 E(IMPR)=8.113 E(VDW )=21.514 E(ELEC)=30.210 | | E(HARM)=0.000 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=2.864 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10920.838 E(kin)=2896.302 temperature=201.171 | | Etotal =-13817.140 grad(E)=22.615 E(BOND)=1215.295 E(ANGL)=903.120 | | E(DIHE)=2290.595 E(IMPR)=231.482 E(VDW )=975.965 E(ELEC)=-19473.146 | | E(HARM)=0.000 E(CDIH)=10.081 E(NCS )=0.000 E(NOE )=29.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.500 E(kin)=29.976 temperature=2.082 | | Etotal =126.220 grad(E)=0.334 E(BOND)=27.748 E(ANGL)=28.595 | | E(DIHE)=8.663 E(IMPR)=11.243 E(VDW )=37.664 E(ELEC)=115.179 | | E(HARM)=0.000 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=4.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/ps] : 0.02065 0.00625 -0.01077 ang. mom. [amu A/ps] : 172426.92023 9057.72698 -5551.56780 kin. ener. [Kcal/mol] : 0.16783 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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)=-11457.690 E(kin)=2484.730 temperature=172.584 | | Etotal =-13942.420 grad(E)=22.147 E(BOND)=1205.688 E(ANGL)=892.773 | | E(DIHE)=2283.682 E(IMPR)=229.394 E(VDW )=1061.767 E(ELEC)=-19657.638 | | E(HARM)=0.000 E(CDIH)=12.571 E(NCS )=0.000 E(NOE )=29.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11715.282 E(kin)=2548.381 temperature=177.005 | | Etotal =-14263.663 grad(E)=21.121 E(BOND)=1146.899 E(ANGL)=818.854 | | E(DIHE)=2282.893 E(IMPR)=210.443 E(VDW )=1025.678 E(ELEC)=-19781.843 | | E(HARM)=0.000 E(CDIH)=7.357 E(NCS )=0.000 E(NOE )=26.058 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11609.107 E(kin)=2551.924 temperature=177.251 | | Etotal =-14161.031 grad(E)=21.391 E(BOND)=1162.752 E(ANGL)=821.963 | | E(DIHE)=2280.176 E(IMPR)=214.058 E(VDW )=994.333 E(ELEC)=-19673.991 | | E(HARM)=0.000 E(CDIH)=8.752 E(NCS )=0.000 E(NOE )=30.924 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.212 E(kin)=22.551 temperature=1.566 | | Etotal =77.546 grad(E)=0.299 E(BOND)=22.161 E(ANGL)=27.812 | | E(DIHE)=3.479 E(IMPR)=8.095 E(VDW )=27.903 E(ELEC)=53.957 | | E(HARM)=0.000 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=3.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11802.724 E(kin)=2501.876 temperature=173.775 | | Etotal =-14304.600 grad(E)=21.115 E(BOND)=1167.604 E(ANGL)=790.134 | | E(DIHE)=2292.821 E(IMPR)=208.736 E(VDW )=1084.241 E(ELEC)=-19882.846 | | E(HARM)=0.000 E(CDIH)=8.493 E(NCS )=0.000 E(NOE )=26.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11765.870 E(kin)=2529.441 temperature=175.690 | | Etotal =-14295.310 grad(E)=21.085 E(BOND)=1141.984 E(ANGL)=806.766 | | E(DIHE)=2290.232 E(IMPR)=204.733 E(VDW )=1044.459 E(ELEC)=-19818.446 | | E(HARM)=0.000 E(CDIH)=9.315 E(NCS )=0.000 E(NOE )=25.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.644 E(kin)=20.141 temperature=1.399 | | Etotal =35.717 grad(E)=0.191 E(BOND)=16.819 E(ANGL)=13.114 | | E(DIHE)=4.431 E(IMPR)=6.691 E(VDW )=26.832 E(ELEC)=60.463 | | E(HARM)=0.000 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=2.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11687.488 E(kin)=2540.682 temperature=176.471 | | Etotal =-14228.171 grad(E)=21.238 E(BOND)=1152.368 E(ANGL)=814.365 | | E(DIHE)=2285.204 E(IMPR)=209.396 E(VDW )=1019.396 E(ELEC)=-19746.218 | | E(HARM)=0.000 E(CDIH)=9.033 E(NCS )=0.000 E(NOE )=28.286 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=101.523 E(kin)=24.156 temperature=1.678 | | Etotal =90.290 grad(E)=0.294 E(BOND)=22.245 E(ANGL)=23.032 | | E(DIHE)=6.415 E(IMPR)=8.768 E(VDW )=37.114 E(ELEC)=92.197 | | E(HARM)=0.000 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=3.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11850.172 E(kin)=2533.367 temperature=175.963 | | Etotal =-14383.540 grad(E)=20.767 E(BOND)=1167.419 E(ANGL)=771.897 | | E(DIHE)=2287.881 E(IMPR)=195.566 E(VDW )=1107.461 E(ELEC)=-19952.314 | | E(HARM)=0.000 E(CDIH)=8.220 E(NCS )=0.000 E(NOE )=30.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11823.198 E(kin)=2525.826 temperature=175.439 | | Etotal =-14349.024 grad(E)=20.964 E(BOND)=1139.582 E(ANGL)=793.190 | | E(DIHE)=2294.511 E(IMPR)=205.033 E(VDW )=1104.588 E(ELEC)=-19924.520 | | E(HARM)=0.000 E(CDIH)=9.566 E(NCS )=0.000 E(NOE )=29.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.456 E(kin)=20.151 temperature=1.400 | | Etotal =32.267 grad(E)=0.150 E(BOND)=17.893 E(ANGL)=17.840 | | E(DIHE)=2.419 E(IMPR)=6.324 E(VDW )=12.096 E(ELEC)=30.789 | | E(HARM)=0.000 E(CDIH)=2.101 E(NCS )=0.000 E(NOE )=2.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11732.725 E(kin)=2535.730 temperature=176.127 | | Etotal =-14268.455 grad(E)=21.147 E(BOND)=1148.106 E(ANGL)=807.306 | | E(DIHE)=2288.306 E(IMPR)=207.942 E(VDW )=1047.793 E(ELEC)=-19805.652 | | E(HARM)=0.000 E(CDIH)=9.211 E(NCS )=0.000 E(NOE )=28.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.817 E(kin)=23.946 temperature=1.663 | | Etotal =95.013 grad(E)=0.286 E(BOND)=21.747 E(ANGL)=23.651 | | E(DIHE)=6.974 E(IMPR)=8.296 E(VDW )=50.792 E(ELEC)=114.226 | | E(HARM)=0.000 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=3.420 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11861.669 E(kin)=2499.202 temperature=173.589 | | Etotal =-14360.870 grad(E)=20.776 E(BOND)=1151.445 E(ANGL)=805.944 | | E(DIHE)=2284.625 E(IMPR)=216.396 E(VDW )=1092.833 E(ELEC)=-19951.427 | | E(HARM)=0.000 E(CDIH)=11.238 E(NCS )=0.000 E(NOE )=28.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11881.023 E(kin)=2519.889 temperature=175.026 | | Etotal =-14400.912 grad(E)=20.792 E(BOND)=1140.290 E(ANGL)=788.410 | | E(DIHE)=2289.099 E(IMPR)=208.736 E(VDW )=1080.399 E(ELEC)=-19948.093 | | E(HARM)=0.000 E(CDIH)=9.337 E(NCS )=0.000 E(NOE )=30.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.222 E(kin)=19.263 temperature=1.338 | | Etotal =20.796 grad(E)=0.159 E(BOND)=16.635 E(ANGL)=13.031 | | E(DIHE)=6.136 E(IMPR)=5.870 E(VDW )=8.310 E(ELEC)=15.515 | | E(HARM)=0.000 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=3.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11769.799 E(kin)=2531.770 temperature=175.852 | | Etotal =-14301.569 grad(E)=21.058 E(BOND)=1146.152 E(ANGL)=802.582 | | E(DIHE)=2288.504 E(IMPR)=208.140 E(VDW )=1055.945 E(ELEC)=-19841.262 | | E(HARM)=0.000 E(CDIH)=9.242 E(NCS )=0.000 E(NOE )=29.127 | | 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 200 steps ----------------------- | E(kin)+E(total)=112.066 E(kin)=23.872 temperature=1.658 | | Etotal =100.839 grad(E)=0.302 E(BOND)=20.865 E(ANGL)=22.999 | | E(DIHE)=6.783 E(IMPR)=7.768 E(VDW )=46.384 E(ELEC)=116.834 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=3.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/ps] : 0.02638 -0.00426 0.03623 ang. mom. [amu A/ps] : 33675.50812 3041.07857 16912.37894 kin. ener. [Kcal/mol] : 0.58485 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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)=-12153.865 E(kin)=2178.116 temperature=151.287 | | Etotal =-14331.981 grad(E)=20.914 E(BOND)=1142.110 E(ANGL)=837.061 | | E(DIHE)=2284.625 E(IMPR)=223.504 E(VDW )=1092.833 E(ELEC)=-19951.427 | | E(HARM)=0.000 E(CDIH)=11.238 E(NCS )=0.000 E(NOE )=28.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12565.521 E(kin)=2207.402 temperature=153.322 | | Etotal =-14772.923 grad(E)=19.953 E(BOND)=1097.488 E(ANGL)=721.030 | | E(DIHE)=2285.831 E(IMPR)=193.535 E(VDW )=1122.418 E(ELEC)=-20233.780 | | E(HARM)=0.000 E(CDIH)=8.904 E(NCS )=0.000 E(NOE )=31.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12396.919 E(kin)=2210.943 temperature=153.568 | | Etotal =-14607.862 grad(E)=20.053 E(BOND)=1102.684 E(ANGL)=744.903 | | E(DIHE)=2290.971 E(IMPR)=204.118 E(VDW )=1077.752 E(ELEC)=-20064.998 | | E(HARM)=0.000 E(CDIH)=9.081 E(NCS )=0.000 E(NOE )=27.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.326 E(kin)=22.654 temperature=1.573 | | Etotal =112.826 grad(E)=0.343 E(BOND)=18.505 E(ANGL)=28.842 | | E(DIHE)=4.394 E(IMPR)=8.403 E(VDW )=27.243 E(ELEC)=92.230 | | E(HARM)=0.000 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=1.540 | | 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 627529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12672.589 E(kin)=2151.300 temperature=149.425 | | Etotal =-14823.889 grad(E)=19.425 E(BOND)=1135.642 E(ANGL)=700.992 | | E(DIHE)=2291.228 E(IMPR)=188.315 E(VDW )=1142.482 E(ELEC)=-20316.882 | | E(HARM)=0.000 E(CDIH)=10.677 E(NCS )=0.000 E(NOE )=23.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12629.916 E(kin)=2170.952 temperature=150.790 | | Etotal =-14800.868 grad(E)=19.526 E(BOND)=1074.515 E(ANGL)=704.109 | | E(DIHE)=2287.796 E(IMPR)=192.989 E(VDW )=1130.511 E(ELEC)=-20228.291 | | E(HARM)=0.000 E(CDIH)=10.112 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.007 E(kin)=15.434 temperature=1.072 | | Etotal =22.729 grad(E)=0.219 E(BOND)=22.538 E(ANGL)=15.852 | | E(DIHE)=4.281 E(IMPR)=9.167 E(VDW )=10.358 E(ELEC)=33.556 | | E(HARM)=0.000 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=4.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12513.418 E(kin)=2190.948 temperature=152.179 | | Etotal =-14704.365 grad(E)=19.789 E(BOND)=1088.600 E(ANGL)=724.506 | | E(DIHE)=2289.384 E(IMPR)=198.553 E(VDW )=1104.131 E(ELEC)=-20146.644 | | E(HARM)=0.000 E(CDIH)=9.596 E(NCS )=0.000 E(NOE )=27.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.552 E(kin)=27.848 temperature=1.934 | | Etotal =126.238 grad(E)=0.390 E(BOND)=24.971 E(ANGL)=30.945 | | E(DIHE)=4.619 E(IMPR)=10.406 E(VDW )=33.476 E(ELEC)=107.155 | | E(HARM)=0.000 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=3.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12682.981 E(kin)=2155.964 temperature=149.749 | | Etotal =-14838.944 grad(E)=19.330 E(BOND)=1074.929 E(ANGL)=701.563 | | E(DIHE)=2265.855 E(IMPR)=187.424 E(VDW )=1141.989 E(ELEC)=-20257.653 | | E(HARM)=0.000 E(CDIH)=13.054 E(NCS )=0.000 E(NOE )=33.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12681.344 E(kin)=2160.615 temperature=150.072 | | Etotal =-14841.959 grad(E)=19.427 E(BOND)=1071.487 E(ANGL)=697.719 | | E(DIHE)=2272.402 E(IMPR)=189.458 E(VDW )=1130.838 E(ELEC)=-20245.078 | | E(HARM)=0.000 E(CDIH)=11.133 E(NCS )=0.000 E(NOE )=30.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.472 E(kin)=16.324 temperature=1.134 | | Etotal =17.107 grad(E)=0.228 E(BOND)=19.343 E(ANGL)=9.378 | | E(DIHE)=9.406 E(IMPR)=6.830 E(VDW )=15.863 E(ELEC)=26.105 | | E(HARM)=0.000 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=2.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12569.393 E(kin)=2180.837 temperature=151.476 | | Etotal =-14750.230 grad(E)=19.669 E(BOND)=1082.895 E(ANGL)=715.577 | | E(DIHE)=2283.723 E(IMPR)=195.521 E(VDW )=1113.033 E(ELEC)=-20179.456 | | E(HARM)=0.000 E(CDIH)=10.109 E(NCS )=0.000 E(NOE )=28.367 | | 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 150 steps ----------------------- | E(kin)+E(total)=144.220 E(kin)=28.465 temperature=1.977 | | Etotal =122.183 grad(E)=0.385 E(BOND)=24.607 E(ANGL)=28.761 | | E(DIHE)=10.382 E(IMPR)=10.302 E(VDW )=31.456 E(ELEC)=100.176 | | E(HARM)=0.000 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=3.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12685.267 E(kin)=2147.985 temperature=149.195 | | Etotal =-14833.252 grad(E)=19.471 E(BOND)=1094.345 E(ANGL)=673.429 | | E(DIHE)=2273.196 E(IMPR)=195.140 E(VDW )=1146.906 E(ELEC)=-20253.507 | | E(HARM)=0.000 E(CDIH)=11.644 E(NCS )=0.000 E(NOE )=25.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12674.483 E(kin)=2160.014 temperature=150.030 | | Etotal =-14834.497 grad(E)=19.444 E(BOND)=1082.495 E(ANGL)=701.121 | | E(DIHE)=2275.768 E(IMPR)=185.060 E(VDW )=1160.741 E(ELEC)=-20278.599 | | E(HARM)=0.000 E(CDIH)=9.170 E(NCS )=0.000 E(NOE )=29.748 | | 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)=8.243 E(kin)=15.919 temperature=1.106 | | Etotal =17.154 grad(E)=0.179 E(BOND)=23.814 E(ANGL)=14.643 | | E(DIHE)=3.863 E(IMPR)=4.893 E(VDW )=20.243 E(ELEC)=29.651 | | E(HARM)=0.000 E(CDIH)=1.521 E(NCS )=0.000 E(NOE )=3.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12595.665 E(kin)=2175.631 temperature=151.115 | | Etotal =-14771.297 grad(E)=19.612 E(BOND)=1082.795 E(ANGL)=711.963 | | E(DIHE)=2281.734 E(IMPR)=192.906 E(VDW )=1124.960 E(ELEC)=-20204.241 | | E(HARM)=0.000 E(CDIH)=9.874 E(NCS )=0.000 E(NOE )=28.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.994 E(kin)=27.429 temperature=1.905 | | Etotal =112.256 grad(E)=0.359 E(BOND)=24.412 E(ANGL)=26.705 | | E(DIHE)=9.821 E(IMPR)=10.300 E(VDW )=35.655 E(ELEC)=97.924 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=3.541 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/ps] : -0.01513 0.01028 -0.00558 ang. mom. [amu A/ps] : -11699.07921 9752.12710 185088.94847 kin. ener. [Kcal/mol] : 0.10552 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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)=-12977.748 E(kin)=1822.488 temperature=126.586 | | Etotal =-14800.236 grad(E)=19.664 E(BOND)=1094.345 E(ANGL)=700.449 | | E(DIHE)=2273.196 E(IMPR)=201.136 E(VDW )=1146.906 E(ELEC)=-20253.507 | | E(HARM)=0.000 E(CDIH)=11.644 E(NCS )=0.000 E(NOE )=25.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13397.977 E(kin)=1836.197 temperature=127.538 | | Etotal =-15234.173 grad(E)=18.146 E(BOND)=998.926 E(ANGL)=603.635 | | E(DIHE)=2269.850 E(IMPR)=175.069 E(VDW )=1174.336 E(ELEC)=-20494.505 | | E(HARM)=0.000 E(CDIH)=9.474 E(NCS )=0.000 E(NOE )=29.042 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13238.376 E(kin)=1851.015 temperature=128.568 | | Etotal =-15089.392 grad(E)=18.523 E(BOND)=1023.597 E(ANGL)=650.838 | | E(DIHE)=2275.288 E(IMPR)=178.682 E(VDW )=1129.231 E(ELEC)=-20383.835 | | E(HARM)=0.000 E(CDIH)=9.519 E(NCS )=0.000 E(NOE )=27.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.889 E(kin)=27.427 temperature=1.905 | | Etotal =102.480 grad(E)=0.313 E(BOND)=23.964 E(ANGL)=20.861 | | E(DIHE)=4.186 E(IMPR)=8.025 E(VDW )=31.252 E(ELEC)=82.087 | | E(HARM)=0.000 E(CDIH)=1.622 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 | ------------------------------------------------------------------------------- NBONDS: found 631925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13470.473 E(kin)=1793.646 temperature=124.583 | | Etotal =-15264.119 grad(E)=18.134 E(BOND)=1034.044 E(ANGL)=606.026 | | E(DIHE)=2285.522 E(IMPR)=175.508 E(VDW )=1267.245 E(ELEC)=-20664.424 | | E(HARM)=0.000 E(CDIH)=6.574 E(NCS )=0.000 E(NOE )=25.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13436.487 E(kin)=1807.679 temperature=125.558 | | Etotal =-15244.166 grad(E)=18.051 E(BOND)=999.135 E(ANGL)=613.493 | | E(DIHE)=2277.364 E(IMPR)=172.093 E(VDW )=1232.996 E(ELEC)=-20575.904 | | E(HARM)=0.000 E(CDIH)=7.619 E(NCS )=0.000 E(NOE )=29.036 | | 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)=15.069 E(kin)=13.129 temperature=0.912 | | Etotal =19.493 grad(E)=0.121 E(BOND)=19.678 E(ANGL)=11.253 | | E(DIHE)=4.648 E(IMPR)=5.129 E(VDW )=34.581 E(ELEC)=53.939 | | E(HARM)=0.000 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=1.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13337.432 E(kin)=1829.347 temperature=127.063 | | Etotal =-15166.779 grad(E)=18.287 E(BOND)=1011.366 E(ANGL)=632.165 | | E(DIHE)=2276.326 E(IMPR)=175.387 E(VDW )=1181.114 E(ELEC)=-20479.869 | | E(HARM)=0.000 E(CDIH)=8.569 E(NCS )=0.000 E(NOE )=28.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.198 E(kin)=30.525 temperature=2.120 | | Etotal =106.911 grad(E)=0.334 E(BOND)=25.107 E(ANGL)=25.091 | | E(DIHE)=4.543 E(IMPR)=7.497 E(VDW )=61.466 E(ELEC)=118.518 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=2.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13519.917 E(kin)=1794.380 temperature=124.634 | | Etotal =-15314.297 grad(E)=17.908 E(BOND)=1005.542 E(ANGL)=622.189 | | E(DIHE)=2280.869 E(IMPR)=176.046 E(VDW )=1230.413 E(ELEC)=-20661.872 | | E(HARM)=0.000 E(CDIH)=7.623 E(NCS )=0.000 E(NOE )=24.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13505.870 E(kin)=1805.750 temperature=125.424 | | Etotal =-15311.620 grad(E)=17.824 E(BOND)=988.411 E(ANGL)=605.211 | | E(DIHE)=2282.234 E(IMPR)=171.420 E(VDW )=1252.665 E(ELEC)=-20644.099 | | E(HARM)=0.000 E(CDIH)=8.017 E(NCS )=0.000 E(NOE )=24.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.253 E(kin)=9.662 temperature=0.671 | | Etotal =14.585 grad(E)=0.120 E(BOND)=20.426 E(ANGL)=12.249 | | E(DIHE)=5.105 E(IMPR)=4.910 E(VDW )=10.858 E(ELEC)=21.571 | | E(HARM)=0.000 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=2.991 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13393.578 E(kin)=1821.482 temperature=126.516 | | Etotal =-15215.059 grad(E)=18.132 E(BOND)=1003.715 E(ANGL)=623.181 | | E(DIHE)=2278.295 E(IMPR)=174.065 E(VDW )=1204.964 E(ELEC)=-20534.613 | | E(HARM)=0.000 E(CDIH)=8.385 E(NCS )=0.000 E(NOE )=26.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.327 E(kin)=27.858 temperature=1.935 | | Etotal =111.143 grad(E)=0.356 E(BOND)=26.008 E(ANGL)=25.123 | | E(DIHE)=5.496 E(IMPR)=7.000 E(VDW )=60.792 E(ELEC)=124.551 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=3.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13519.916 E(kin)=1800.146 temperature=125.034 | | Etotal =-15320.062 grad(E)=17.686 E(BOND)=1024.269 E(ANGL)=621.851 | | E(DIHE)=2277.406 E(IMPR)=171.596 E(VDW )=1267.729 E(ELEC)=-20715.439 | | E(HARM)=0.000 E(CDIH)=7.022 E(NCS )=0.000 E(NOE )=25.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13514.486 E(kin)=1799.636 temperature=124.999 | | Etotal =-15314.122 grad(E)=17.751 E(BOND)=994.595 E(ANGL)=607.561 | | E(DIHE)=2278.866 E(IMPR)=170.316 E(VDW )=1268.242 E(ELEC)=-20666.250 | | E(HARM)=0.000 E(CDIH)=8.044 E(NCS )=0.000 E(NOE )=24.504 | | 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 50 steps ----------------------- | E(kin)+E(total)=4.271 E(kin)=10.807 temperature=0.751 | | Etotal =11.341 grad(E)=0.174 E(BOND)=18.158 E(ANGL)=14.102 | | E(DIHE)=7.102 E(IMPR)=4.685 E(VDW )=15.933 E(ELEC)=27.855 | | E(HARM)=0.000 E(CDIH)=0.943 E(NCS )=0.000 E(NOE )=3.380 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13423.805 E(kin)=1816.020 temperature=126.137 | | Etotal =-15239.825 grad(E)=18.037 E(BOND)=1001.435 E(ANGL)=619.276 | | E(DIHE)=2278.438 E(IMPR)=173.128 E(VDW )=1220.784 E(ELEC)=-20567.522 | | E(HARM)=0.000 E(CDIH)=8.300 E(NCS )=0.000 E(NOE )=26.337 | | 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 200 steps ----------------------- | E(kin)+E(total)=127.587 E(kin)=26.471 temperature=1.839 | | Etotal =105.531 grad(E)=0.361 E(BOND)=24.604 E(ANGL)=23.850 | | E(DIHE)=5.943 E(IMPR)=6.699 E(VDW )=59.883 E(ELEC)=122.792 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=3.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/ps] : 0.01013 -0.02049 0.00312 ang. mom. [amu A/ps] : 8660.73630 -3522.03149 -22468.01193 kin. ener. [Kcal/mol] : 0.15354 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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)=-13861.772 E(kin)=1435.596 temperature=99.714 | | Etotal =-15297.368 grad(E)=17.813 E(BOND)=1024.269 E(ANGL)=644.545 | | E(DIHE)=2277.406 E(IMPR)=171.596 E(VDW )=1267.729 E(ELEC)=-20715.439 | | E(HARM)=0.000 E(CDIH)=7.022 E(NCS )=0.000 E(NOE )=25.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14215.753 E(kin)=1464.616 temperature=101.729 | | Etotal =-15680.369 grad(E)=16.162 E(BOND)=908.036 E(ANGL)=564.647 | | E(DIHE)=2282.036 E(IMPR)=158.387 E(VDW )=1259.832 E(ELEC)=-20884.842 | | E(HARM)=0.000 E(CDIH)=7.016 E(NCS )=0.000 E(NOE )=24.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14087.408 E(kin)=1483.150 temperature=103.017 | | Etotal =-15570.558 grad(E)=16.573 E(BOND)=932.095 E(ANGL)=569.227 | | E(DIHE)=2281.686 E(IMPR)=160.020 E(VDW )=1284.479 E(ELEC)=-20832.308 | | E(HARM)=0.000 E(CDIH)=7.627 E(NCS )=0.000 E(NOE )=26.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.702 E(kin)=28.192 temperature=1.958 | | Etotal =94.550 grad(E)=0.358 E(BOND)=20.707 E(ANGL)=21.123 | | E(DIHE)=4.354 E(IMPR)=3.498 E(VDW )=16.568 E(ELEC)=71.142 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=2.280 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14289.482 E(kin)=1431.147 temperature=99.405 | | Etotal =-15720.629 grad(E)=16.143 E(BOND)=935.819 E(ANGL)=531.457 | | E(DIHE)=2274.851 E(IMPR)=151.404 E(VDW )=1337.193 E(ELEC)=-20986.425 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=29.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14266.247 E(kin)=1448.055 temperature=100.579 | | Etotal =-15714.302 grad(E)=16.101 E(BOND)=914.820 E(ANGL)=542.504 | | E(DIHE)=2279.980 E(IMPR)=151.113 E(VDW )=1303.499 E(ELEC)=-20941.686 | | E(HARM)=0.000 E(CDIH)=7.249 E(NCS )=0.000 E(NOE )=28.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.188 E(kin)=13.916 temperature=0.967 | | Etotal =21.034 grad(E)=0.140 E(BOND)=16.383 E(ANGL)=13.340 | | E(DIHE)=6.575 E(IMPR)=4.141 E(VDW )=30.472 E(ELEC)=35.663 | | E(HARM)=0.000 E(CDIH)=1.405 E(NCS )=0.000 E(NOE )=2.094 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14176.827 E(kin)=1465.602 temperature=101.798 | | Etotal =-15642.430 grad(E)=16.337 E(BOND)=923.457 E(ANGL)=555.866 | | E(DIHE)=2280.833 E(IMPR)=155.566 E(VDW )=1293.989 E(ELEC)=-20886.997 | | E(HARM)=0.000 E(CDIH)=7.438 E(NCS )=0.000 E(NOE )=27.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.801 E(kin)=28.322 temperature=1.967 | | Etotal =99.281 grad(E)=0.360 E(BOND)=20.572 E(ANGL)=22.150 | | E(DIHE)=5.641 E(IMPR)=5.876 E(VDW )=26.305 E(ELEC)=78.469 | | E(HARM)=0.000 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=2.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14308.735 E(kin)=1440.915 temperature=100.083 | | Etotal =-15749.651 grad(E)=16.035 E(BOND)=921.212 E(ANGL)=537.016 | | E(DIHE)=2267.910 E(IMPR)=153.625 E(VDW )=1319.857 E(ELEC)=-20988.375 | | E(HARM)=0.000 E(CDIH)=9.052 E(NCS )=0.000 E(NOE )=30.052 | | 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)=-14292.243 E(kin)=1442.430 temperature=100.188 | | Etotal =-15734.673 grad(E)=16.004 E(BOND)=913.682 E(ANGL)=536.803 | | E(DIHE)=2275.534 E(IMPR)=148.871 E(VDW )=1332.118 E(ELEC)=-20977.991 | | E(HARM)=0.000 E(CDIH)=6.628 E(NCS )=0.000 E(NOE )=29.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.869 E(kin)=11.759 temperature=0.817 | | Etotal =15.334 grad(E)=0.121 E(BOND)=13.203 E(ANGL)=6.645 | | E(DIHE)=3.472 E(IMPR)=4.452 E(VDW )=7.799 E(ELEC)=15.890 | | E(HARM)=0.000 E(CDIH)=1.229 E(NCS )=0.000 E(NOE )=1.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14215.299 E(kin)=1457.878 temperature=101.261 | | Etotal =-15673.178 grad(E)=16.226 E(BOND)=920.199 E(ANGL)=549.511 | | E(DIHE)=2279.067 E(IMPR)=153.335 E(VDW )=1306.699 E(ELEC)=-20917.328 | | E(HARM)=0.000 E(CDIH)=7.168 E(NCS )=0.000 E(NOE )=28.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.761 E(kin)=26.460 temperature=1.838 | | Etotal =92.414 grad(E)=0.340 E(BOND)=19.012 E(ANGL)=20.556 | | E(DIHE)=5.610 E(IMPR)=6.292 E(VDW )=28.367 E(ELEC)=77.647 | | E(HARM)=0.000 E(CDIH)=1.275 E(NCS )=0.000 E(NOE )=2.280 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14293.275 E(kin)=1437.476 temperature=99.844 | | Etotal =-15730.751 grad(E)=15.951 E(BOND)=926.485 E(ANGL)=552.847 | | E(DIHE)=2269.668 E(IMPR)=158.336 E(VDW )=1303.567 E(ELEC)=-20975.632 | | E(HARM)=0.000 E(CDIH)=8.910 E(NCS )=0.000 E(NOE )=25.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14291.193 E(kin)=1437.446 temperature=99.842 | | Etotal =-15728.639 grad(E)=16.023 E(BOND)=916.558 E(ANGL)=541.969 | | E(DIHE)=2273.008 E(IMPR)=154.288 E(VDW )=1305.189 E(ELEC)=-20955.375 | | E(HARM)=0.000 E(CDIH)=8.555 E(NCS )=0.000 E(NOE )=27.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.178 E(kin)=9.529 temperature=0.662 | | Etotal =10.525 grad(E)=0.107 E(BOND)=13.404 E(ANGL)=9.443 | | E(DIHE)=3.026 E(IMPR)=5.263 E(VDW )=11.084 E(ELEC)=14.942 | | E(HARM)=0.000 E(CDIH)=1.032 E(NCS )=0.000 E(NOE )=2.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14234.273 E(kin)=1452.770 temperature=100.906 | | Etotal =-15687.043 grad(E)=16.175 E(BOND)=919.288 E(ANGL)=547.626 | | E(DIHE)=2277.552 E(IMPR)=153.573 E(VDW )=1306.321 E(ELEC)=-20926.840 | | E(HARM)=0.000 E(CDIH)=7.515 E(NCS )=0.000 E(NOE )=27.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.137 E(kin)=25.022 temperature=1.738 | | Etotal =83.724 grad(E)=0.312 E(BOND)=17.847 E(ANGL)=18.705 | | E(DIHE)=5.725 E(IMPR)=6.065 E(VDW )=25.192 E(ELEC)=69.635 | | E(HARM)=0.000 E(CDIH)=1.359 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/ps] : -0.01992 0.00814 -0.01224 ang. mom. [amu A/ps] : -42245.08610 12179.25098 30011.52862 kin. ener. [Kcal/mol] : 0.17690 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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)=-14674.664 E(kin)=1056.087 temperature=73.354 | | Etotal =-15730.751 grad(E)=15.951 E(BOND)=926.485 E(ANGL)=552.847 | | E(DIHE)=2269.668 E(IMPR)=158.336 E(VDW )=1303.567 E(ELEC)=-20975.632 | | E(HARM)=0.000 E(CDIH)=8.910 E(NCS )=0.000 E(NOE )=25.069 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15026.989 E(kin)=1100.090 temperature=76.410 | | Etotal =-16127.079 grad(E)=13.959 E(BOND)=834.202 E(ANGL)=469.002 | | E(DIHE)=2265.496 E(IMPR)=131.779 E(VDW )=1354.521 E(ELEC)=-21219.190 | | E(HARM)=0.000 E(CDIH)=8.549 E(NCS )=0.000 E(NOE )=28.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14889.219 E(kin)=1123.262 temperature=78.020 | | Etotal =-16012.482 grad(E)=14.414 E(BOND)=844.585 E(ANGL)=484.005 | | E(DIHE)=2268.428 E(IMPR)=140.122 E(VDW )=1309.009 E(ELEC)=-21091.976 | | E(HARM)=0.000 E(CDIH)=7.230 E(NCS )=0.000 E(NOE )=26.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.880 E(kin)=25.371 temperature=1.762 | | Etotal =100.515 grad(E)=0.427 E(BOND)=23.606 E(ANGL)=17.453 | | E(DIHE)=4.007 E(IMPR)=7.943 E(VDW )=26.135 E(ELEC)=80.893 | | E(HARM)=0.000 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=1.489 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15098.471 E(kin)=1075.796 temperature=74.723 | | Etotal =-16174.266 grad(E)=13.635 E(BOND)=837.009 E(ANGL)=445.638 | | E(DIHE)=2279.030 E(IMPR)=129.021 E(VDW )=1442.969 E(ELEC)=-21340.144 | | E(HARM)=0.000 E(CDIH)=6.380 E(NCS )=0.000 E(NOE )=25.830 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15067.106 E(kin)=1087.678 temperature=75.548 | | Etotal =-16154.784 grad(E)=13.878 E(BOND)=827.992 E(ANGL)=459.691 | | E(DIHE)=2270.038 E(IMPR)=131.548 E(VDW )=1411.262 E(ELEC)=-21289.097 | | E(HARM)=0.000 E(CDIH)=7.427 E(NCS )=0.000 E(NOE )=26.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.021 E(kin)=12.405 temperature=0.862 | | Etotal =22.467 grad(E)=0.193 E(BOND)=15.565 E(ANGL)=7.305 | | E(DIHE)=4.235 E(IMPR)=3.963 E(VDW )=26.969 E(ELEC)=45.481 | | E(HARM)=0.000 E(CDIH)=0.650 E(NCS )=0.000 E(NOE )=2.058 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14978.163 E(kin)=1105.470 temperature=76.784 | | Etotal =-16083.633 grad(E)=14.146 E(BOND)=836.289 E(ANGL)=471.848 | | E(DIHE)=2269.233 E(IMPR)=135.835 E(VDW )=1360.135 E(ELEC)=-21190.536 | | E(HARM)=0.000 E(CDIH)=7.328 E(NCS )=0.000 E(NOE )=26.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.370 E(kin)=26.746 temperature=1.858 | | Etotal =101.816 grad(E)=0.426 E(BOND)=21.647 E(ANGL)=18.077 | | E(DIHE)=4.201 E(IMPR)=7.601 E(VDW )=57.612 E(ELEC)=118.407 | | E(HARM)=0.000 E(CDIH)=0.846 E(NCS )=0.000 E(NOE )=1.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15075.053 E(kin)=1083.942 temperature=75.288 | | Etotal =-16158.996 grad(E)=14.008 E(BOND)=826.672 E(ANGL)=468.723 | | E(DIHE)=2270.694 E(IMPR)=132.861 E(VDW )=1352.684 E(ELEC)=-21242.058 | | E(HARM)=0.000 E(CDIH)=6.628 E(NCS )=0.000 E(NOE )=24.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15081.869 E(kin)=1077.529 temperature=74.843 | | Etotal =-16159.397 grad(E)=13.840 E(BOND)=826.520 E(ANGL)=455.573 | | E(DIHE)=2271.972 E(IMPR)=133.169 E(VDW )=1412.807 E(ELEC)=-21293.085 | | E(HARM)=0.000 E(CDIH)=6.338 E(NCS )=0.000 E(NOE )=27.309 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.368 E(kin)=7.620 temperature=0.529 | | Etotal =10.020 grad(E)=0.133 E(BOND)=16.807 E(ANGL)=11.149 | | E(DIHE)=3.506 E(IMPR)=3.041 E(VDW )=28.248 E(ELEC)=25.641 | | E(HARM)=0.000 E(CDIH)=0.889 E(NCS )=0.000 E(NOE )=1.662 | | 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)=-15012.731 E(kin)=1096.156 temperature=76.137 | | Etotal =-16108.888 grad(E)=14.044 E(BOND)=833.032 E(ANGL)=466.423 | | E(DIHE)=2270.146 E(IMPR)=134.946 E(VDW )=1377.692 E(ELEC)=-21224.719 | | E(HARM)=0.000 E(CDIH)=6.998 E(NCS )=0.000 E(NOE )=26.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.606 E(kin)=25.880 temperature=1.798 | | Etotal =90.665 grad(E)=0.384 E(BOND)=20.682 E(ANGL)=17.837 | | E(DIHE)=4.187 E(IMPR)=6.571 E(VDW )=55.635 E(ELEC)=109.100 | | E(HARM)=0.000 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=1.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15066.629 E(kin)=1071.439 temperature=74.420 | | Etotal =-16138.068 grad(E)=14.001 E(BOND)=845.667 E(ANGL)=483.286 | | E(DIHE)=2269.377 E(IMPR)=133.754 E(VDW )=1332.987 E(ELEC)=-21234.990 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=26.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15065.327 E(kin)=1078.487 temperature=74.909 | | Etotal =-16143.814 grad(E)=13.877 E(BOND)=821.951 E(ANGL)=469.799 | | E(DIHE)=2272.070 E(IMPR)=135.696 E(VDW )=1343.893 E(ELEC)=-21221.721 | | E(HARM)=0.000 E(CDIH)=6.962 E(NCS )=0.000 E(NOE )=27.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.349 E(kin)=7.283 temperature=0.506 | | Etotal =8.181 grad(E)=0.107 E(BOND)=14.062 E(ANGL)=6.012 | | E(DIHE)=4.261 E(IMPR)=3.312 E(VDW )=15.858 E(ELEC)=23.071 | | E(HARM)=0.000 E(CDIH)=1.298 E(NCS )=0.000 E(NOE )=1.847 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15025.880 E(kin)=1091.739 temperature=75.830 | | Etotal =-16117.619 grad(E)=14.002 E(BOND)=830.262 E(ANGL)=467.267 | | E(DIHE)=2270.627 E(IMPR)=135.134 E(VDW )=1369.243 E(ELEC)=-21223.969 | | E(HARM)=0.000 E(CDIH)=6.989 E(NCS )=0.000 E(NOE )=26.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.509 E(kin)=23.961 temperature=1.664 | | Etotal =80.066 grad(E)=0.345 E(BOND)=19.831 E(ANGL)=15.804 | | E(DIHE)=4.287 E(IMPR)=5.936 E(VDW )=50.975 E(ELEC)=95.194 | | E(HARM)=0.000 E(CDIH)=1.068 E(NCS )=0.000 E(NOE )=1.877 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/ps] : -0.00592 0.00810 -0.00473 ang. mom. [amu A/ps] : -9317.72389 46020.04911 -58506.11486 kin. ener. [Kcal/mol] : 0.03550 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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)=-15416.363 E(kin)=721.705 temperature=50.128 | | Etotal =-16138.068 grad(E)=14.001 E(BOND)=845.667 E(ANGL)=483.286 | | E(DIHE)=2269.377 E(IMPR)=133.754 E(VDW )=1332.987 E(ELEC)=-21234.990 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=26.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15793.204 E(kin)=740.267 temperature=51.417 | | Etotal =-16533.471 grad(E)=11.454 E(BOND)=745.186 E(ANGL)=385.007 | | E(DIHE)=2264.889 E(IMPR)=118.135 E(VDW )=1368.690 E(ELEC)=-21445.329 | | E(HARM)=0.000 E(CDIH)=7.220 E(NCS )=0.000 E(NOE )=22.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15657.311 E(kin)=765.733 temperature=53.186 | | Etotal =-16423.044 grad(E)=11.988 E(BOND)=752.135 E(ANGL)=406.948 | | E(DIHE)=2265.659 E(IMPR)=120.724 E(VDW )=1339.612 E(ELEC)=-21339.822 | | E(HARM)=0.000 E(CDIH)=6.637 E(NCS )=0.000 E(NOE )=25.062 | | 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 50 steps ----------------------- | E(kin)+E(total)=114.535 E(kin)=27.238 temperature=1.892 | | Etotal =93.730 grad(E)=0.503 E(BOND)=23.265 E(ANGL)=18.553 | | E(DIHE)=1.549 E(IMPR)=3.560 E(VDW )=25.676 E(ELEC)=83.196 | | E(HARM)=0.000 E(CDIH)=0.723 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 642121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15846.789 E(kin)=714.815 temperature=49.650 | | Etotal =-16561.604 grad(E)=11.399 E(BOND)=755.226 E(ANGL)=370.776 | | E(DIHE)=2264.749 E(IMPR)=120.186 E(VDW )=1468.775 E(ELEC)=-21571.631 | | E(HARM)=0.000 E(CDIH)=6.913 E(NCS )=0.000 E(NOE )=23.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15827.385 E(kin)=725.838 temperature=50.415 | | Etotal =-16553.222 grad(E)=11.359 E(BOND)=738.351 E(ANGL)=384.428 | | E(DIHE)=2263.983 E(IMPR)=115.191 E(VDW )=1434.100 E(ELEC)=-21521.098 | | E(HARM)=0.000 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=25.661 | | 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)=14.389 E(kin)=8.615 temperature=0.598 | | Etotal =14.030 grad(E)=0.140 E(BOND)=15.011 E(ANGL)=9.074 | | E(DIHE)=2.695 E(IMPR)=3.522 E(VDW )=29.692 E(ELEC)=40.170 | | E(HARM)=0.000 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=1.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15742.348 E(kin)=745.785 temperature=51.801 | | Etotal =-16488.133 grad(E)=11.674 E(BOND)=745.243 E(ANGL)=395.688 | | E(DIHE)=2264.821 E(IMPR)=117.957 E(VDW )=1386.856 E(ELEC)=-21430.460 | | E(HARM)=0.000 E(CDIH)=6.399 E(NCS )=0.000 E(NOE )=25.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.873 E(kin)=28.389 temperature=1.972 | | Etotal =93.422 grad(E)=0.485 E(BOND)=20.756 E(ANGL)=18.441 | | E(DIHE)=2.352 E(IMPR)=4.493 E(VDW )=54.794 E(ELEC)=111.727 | | E(HARM)=0.000 E(CDIH)=0.745 E(NCS )=0.000 E(NOE )=1.759 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 643216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15853.943 E(kin)=727.975 temperature=50.564 | | Etotal =-16581.918 grad(E)=11.175 E(BOND)=747.084 E(ANGL)=379.325 | | E(DIHE)=2256.586 E(IMPR)=110.944 E(VDW )=1462.675 E(ELEC)=-21570.191 | | E(HARM)=0.000 E(CDIH)=7.452 E(NCS )=0.000 E(NOE )=24.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15852.962 E(kin)=720.934 temperature=50.075 | | Etotal =-16573.896 grad(E)=11.265 E(BOND)=737.473 E(ANGL)=380.515 | | E(DIHE)=2258.624 E(IMPR)=113.646 E(VDW )=1461.102 E(ELEC)=-21556.869 | | E(HARM)=0.000 E(CDIH)=7.164 E(NCS )=0.000 E(NOE )=24.450 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.749 E(kin)=6.460 temperature=0.449 | | Etotal =6.278 grad(E)=0.103 E(BOND)=15.453 E(ANGL)=5.623 | | E(DIHE)=1.766 E(IMPR)=2.915 E(VDW )=9.771 E(ELEC)=15.465 | | E(HARM)=0.000 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=1.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15779.219 E(kin)=737.501 temperature=51.225 | | Etotal =-16516.721 grad(E)=11.537 E(BOND)=742.653 E(ANGL)=390.630 | | E(DIHE)=2262.755 E(IMPR)=116.520 E(VDW )=1411.605 E(ELEC)=-21472.596 | | E(HARM)=0.000 E(CDIH)=6.654 E(NCS )=0.000 E(NOE )=25.058 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.472 E(kin)=26.238 temperature=1.822 | | Etotal =86.407 grad(E)=0.445 E(BOND)=19.499 E(ANGL)=16.983 | | E(DIHE)=3.642 E(IMPR)=4.519 E(VDW )=57.082 E(ELEC)=109.328 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=1.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15828.688 E(kin)=720.544 temperature=50.047 | | Etotal =-16549.232 grad(E)=11.476 E(BOND)=764.734 E(ANGL)=400.866 | | E(DIHE)=2261.775 E(IMPR)=115.366 E(VDW )=1439.470 E(ELEC)=-21567.161 | | E(HARM)=0.000 E(CDIH)=7.964 E(NCS )=0.000 E(NOE )=27.755 | | 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)=-15840.103 E(kin)=716.852 temperature=49.791 | | Etotal =-16556.955 grad(E)=11.306 E(BOND)=741.461 E(ANGL)=386.047 | | E(DIHE)=2260.667 E(IMPR)=117.780 E(VDW )=1452.530 E(ELEC)=-21548.355 | | E(HARM)=0.000 E(CDIH)=6.716 E(NCS )=0.000 E(NOE )=26.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.760 E(kin)=7.016 temperature=0.487 | | Etotal =12.666 grad(E)=0.098 E(BOND)=15.190 E(ANGL)=6.677 | | E(DIHE)=3.178 E(IMPR)=3.932 E(VDW )=4.814 E(ELEC)=13.291 | | E(HARM)=0.000 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=1.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15794.440 E(kin)=732.339 temperature=50.867 | | Etotal =-16526.779 grad(E)=11.480 E(BOND)=742.355 E(ANGL)=389.484 | | E(DIHE)=2262.233 E(IMPR)=116.835 E(VDW )=1421.836 E(ELEC)=-21491.536 | | E(HARM)=0.000 E(CDIH)=6.669 E(NCS )=0.000 E(NOE )=25.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.579 E(kin)=24.670 temperature=1.714 | | Etotal =77.092 grad(E)=0.401 E(BOND)=18.523 E(ANGL)=15.212 | | E(DIHE)=3.646 E(IMPR)=4.414 E(VDW )=52.570 E(ELEC)=100.423 | | E(HARM)=0.000 E(CDIH)=0.970 E(NCS )=0.000 E(NOE )=1.798 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/ps] : 0.00715 -0.01415 -0.00897 ang. mom. [amu A/ps] : 47919.33590 -23146.70490 25799.09590 kin. ener. [Kcal/mol] : 0.09576 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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)=-16190.309 E(kin)=358.923 temperature=24.930 | | Etotal =-16549.232 grad(E)=11.476 E(BOND)=764.734 E(ANGL)=400.866 | | E(DIHE)=2261.775 E(IMPR)=115.366 E(VDW )=1439.470 E(ELEC)=-21567.161 | | E(HARM)=0.000 E(CDIH)=7.964 E(NCS )=0.000 E(NOE )=27.755 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16561.617 E(kin)=372.938 temperature=25.904 | | Etotal =-16934.555 grad(E)=8.089 E(BOND)=668.468 E(ANGL)=309.478 | | E(DIHE)=2256.701 E(IMPR)=101.531 E(VDW )=1473.883 E(ELEC)=-21773.947 | | E(HARM)=0.000 E(CDIH)=6.501 E(NCS )=0.000 E(NOE )=22.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16431.664 E(kin)=405.071 temperature=28.135 | | Etotal =-16836.735 grad(E)=8.735 E(BOND)=665.849 E(ANGL)=324.358 | | E(DIHE)=2261.067 E(IMPR)=102.741 E(VDW )=1435.972 E(ELEC)=-21658.284 | | E(HARM)=0.000 E(CDIH)=6.152 E(NCS )=0.000 E(NOE )=25.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.695 E(kin)=27.379 temperature=1.902 | | Etotal =90.213 grad(E)=0.670 E(BOND)=20.392 E(ANGL)=17.616 | | E(DIHE)=2.198 E(IMPR)=3.030 E(VDW )=16.155 E(ELEC)=68.071 | | E(HARM)=0.000 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=1.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16613.433 E(kin)=361.413 temperature=25.103 | | Etotal =-16974.846 grad(E)=7.718 E(BOND)=664.525 E(ANGL)=286.390 | | E(DIHE)=2260.149 E(IMPR)=93.350 E(VDW )=1546.855 E(ELEC)=-21855.920 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=24.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16594.573 E(kin)=365.865 temperature=25.412 | | Etotal =-16960.438 grad(E)=7.901 E(BOND)=649.991 E(ANGL)=298.851 | | E(DIHE)=2258.747 E(IMPR)=94.913 E(VDW )=1508.548 E(ELEC)=-21801.623 | | E(HARM)=0.000 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=23.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.152 E(kin)=7.236 temperature=0.503 | | Etotal =13.087 grad(E)=0.202 E(BOND)=13.570 E(ANGL)=6.948 | | E(DIHE)=1.286 E(IMPR)=3.100 E(VDW )=23.564 E(ELEC)=32.411 | | E(HARM)=0.000 E(CDIH)=0.639 E(NCS )=0.000 E(NOE )=1.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16513.118 E(kin)=385.468 temperature=26.774 | | Etotal =-16898.586 grad(E)=8.318 E(BOND)=657.920 E(ANGL)=311.604 | | E(DIHE)=2259.907 E(IMPR)=98.827 E(VDW )=1472.260 E(ELEC)=-21729.954 | | E(HARM)=0.000 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=24.703 | | 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 100 steps ----------------------- | E(kin)+E(total)=114.390 E(kin)=28.023 temperature=1.946 | | Etotal =89.333 grad(E)=0.647 E(BOND)=19.049 E(ANGL)=18.492 | | E(DIHE)=2.142 E(IMPR)=4.972 E(VDW )=41.532 E(ELEC)=89.323 | | E(HARM)=0.000 E(CDIH)=0.746 E(NCS )=0.000 E(NOE )=1.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16603.609 E(kin)=362.668 temperature=25.190 | | Etotal =-16966.277 grad(E)=7.855 E(BOND)=651.413 E(ANGL)=300.374 | | E(DIHE)=2255.611 E(IMPR)=95.207 E(VDW )=1496.381 E(ELEC)=-21795.812 | | E(HARM)=0.000 E(CDIH)=6.695 E(NCS )=0.000 E(NOE )=23.853 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16609.907 E(kin)=358.841 temperature=24.924 | | Etotal =-16968.748 grad(E)=7.825 E(BOND)=649.219 E(ANGL)=298.124 | | E(DIHE)=2257.579 E(IMPR)=95.275 E(VDW )=1527.114 E(ELEC)=-21827.251 | | E(HARM)=0.000 E(CDIH)=6.012 E(NCS )=0.000 E(NOE )=25.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.757 E(kin)=4.575 temperature=0.318 | | Etotal =5.445 grad(E)=0.126 E(BOND)=12.420 E(ANGL)=5.505 | | E(DIHE)=1.728 E(IMPR)=2.413 E(VDW )=12.755 E(ELEC)=16.857 | | E(HARM)=0.000 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=1.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16545.381 E(kin)=376.592 temperature=26.157 | | Etotal =-16921.974 grad(E)=8.154 E(BOND)=655.019 E(ANGL)=307.111 | | E(DIHE)=2259.131 E(IMPR)=97.643 E(VDW )=1490.545 E(ELEC)=-21762.386 | | E(HARM)=0.000 E(CDIH)=6.101 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=103.960 E(kin)=26.231 temperature=1.822 | | Etotal =80.150 grad(E)=0.582 E(BOND)=17.611 E(ANGL)=16.687 | | E(DIHE)=2.293 E(IMPR)=4.607 E(VDW )=43.276 E(ELEC)=86.703 | | E(HARM)=0.000 E(CDIH)=0.727 E(NCS )=0.000 E(NOE )=1.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16586.414 E(kin)=352.889 temperature=24.511 | | Etotal =-16939.302 grad(E)=8.180 E(BOND)=666.104 E(ANGL)=316.920 | | E(DIHE)=2253.159 E(IMPR)=98.223 E(VDW )=1460.481 E(ELEC)=-21761.935 | | E(HARM)=0.000 E(CDIH)=5.442 E(NCS )=0.000 E(NOE )=22.305 | | 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)=-16597.451 E(kin)=357.754 temperature=24.849 | | Etotal =-16955.205 grad(E)=7.897 E(BOND)=646.098 E(ANGL)=306.338 | | E(DIHE)=2254.455 E(IMPR)=96.249 E(VDW )=1458.869 E(ELEC)=-21747.355 | | E(HARM)=0.000 E(CDIH)=6.009 E(NCS )=0.000 E(NOE )=24.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.492 E(kin)=3.248 temperature=0.226 | | Etotal =7.030 grad(E)=0.102 E(BOND)=12.146 E(ANGL)=4.444 | | E(DIHE)=1.634 E(IMPR)=2.098 E(VDW )=15.571 E(ELEC)=24.043 | | E(HARM)=0.000 E(CDIH)=0.488 E(NCS )=0.000 E(NOE )=1.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16558.399 E(kin)=371.883 temperature=25.830 | | Etotal =-16930.281 grad(E)=8.089 E(BOND)=652.789 E(ANGL)=306.917 | | E(DIHE)=2257.962 E(IMPR)=97.295 E(VDW )=1482.626 E(ELEC)=-21758.628 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=24.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=92.853 E(kin)=24.191 temperature=1.680 | | Etotal =70.975 grad(E)=0.518 E(BOND)=16.865 E(ANGL)=14.625 | | E(DIHE)=2.951 E(IMPR)=4.169 E(VDW )=40.661 E(ELEC)=76.322 | | E(HARM)=0.000 E(CDIH)=0.677 E(NCS )=0.000 E(NOE )=1.542 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.23973 3.86043 -21.09191 velocity [A/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= 14490 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16939.302 grad(E)=8.180 E(BOND)=666.104 E(ANGL)=316.920 | | E(DIHE)=2253.159 E(IMPR)=98.223 E(VDW )=1460.481 E(ELEC)=-21761.935 | | E(HARM)=0.000 E(CDIH)=5.442 E(NCS )=0.000 E(NOE )=22.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16947.330 grad(E)=7.879 E(BOND)=662.264 E(ANGL)=313.546 | | E(DIHE)=2253.100 E(IMPR)=97.453 E(VDW )=1460.375 E(ELEC)=-21761.808 | | E(HARM)=0.000 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=22.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17005.967 grad(E)=5.430 E(BOND)=632.901 E(ANGL)=289.277 | | E(DIHE)=2252.625 E(IMPR)=92.649 E(VDW )=1459.519 E(ELEC)=-21760.654 | | E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=22.254 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17049.868 grad(E)=4.621 E(BOND)=602.949 E(ANGL)=273.376 | | E(DIHE)=2251.965 E(IMPR)=94.010 E(VDW )=1458.350 E(ELEC)=-21758.456 | | E(HARM)=0.000 E(CDIH)=5.760 E(NCS )=0.000 E(NOE )=22.178 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17067.544 grad(E)=6.654 E(BOND)=581.776 E(ANGL)=267.351 | | E(DIHE)=2251.475 E(IMPR)=102.924 E(VDW )=1456.596 E(ELEC)=-21755.451 | | E(HARM)=0.000 E(CDIH)=5.761 E(NCS )=0.000 E(NOE )=22.025 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17073.405 grad(E)=4.165 E(BOND)=586.960 E(ANGL)=268.698 | | E(DIHE)=2251.607 E(IMPR)=90.822 E(VDW )=1457.137 E(ELEC)=-21756.453 | | E(HARM)=0.000 E(CDIH)=5.749 E(NCS )=0.000 E(NOE )=22.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-17099.640 grad(E)=2.349 E(BOND)=573.248 E(ANGL)=261.599 | | E(DIHE)=2251.741 E(IMPR)=85.394 E(VDW )=1455.537 E(ELEC)=-21754.765 | | E(HARM)=0.000 E(CDIH)=5.665 E(NCS )=0.000 E(NOE )=21.940 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17103.852 grad(E)=2.811 E(BOND)=570.140 E(ANGL)=259.548 | | E(DIHE)=2251.885 E(IMPR)=86.119 E(VDW )=1454.702 E(ELEC)=-21753.766 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=21.868 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17113.846 grad(E)=3.452 E(BOND)=564.845 E(ANGL)=255.860 | | E(DIHE)=2251.399 E(IMPR)=87.507 E(VDW )=1453.085 E(ELEC)=-21753.927 | | E(HARM)=0.000 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=21.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17114.691 grad(E)=2.628 E(BOND)=565.511 E(ANGL)=256.355 | | E(DIHE)=2251.489 E(IMPR)=85.017 E(VDW )=1453.420 E(ELEC)=-21753.892 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=21.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17125.982 grad(E)=2.346 E(BOND)=561.181 E(ANGL)=253.271 | | E(DIHE)=2251.335 E(IMPR)=84.241 E(VDW )=1451.581 E(ELEC)=-21754.937 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=21.840 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17126.413 grad(E)=2.834 E(BOND)=560.699 E(ANGL)=252.846 | | E(DIHE)=2251.309 E(IMPR)=85.405 E(VDW )=1451.168 E(ELEC)=-21755.184 | | E(HARM)=0.000 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=21.846 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17138.985 grad(E)=2.579 E(BOND)=557.886 E(ANGL)=249.992 | | E(DIHE)=2251.571 E(IMPR)=83.831 E(VDW )=1448.707 E(ELEC)=-21758.223 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=21.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17139.052 grad(E)=2.773 E(BOND)=557.871 E(ANGL)=249.898 | | E(DIHE)=2251.596 E(IMPR)=84.266 E(VDW )=1448.529 E(ELEC)=-21758.460 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=21.939 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17148.716 grad(E)=2.809 E(BOND)=557.335 E(ANGL)=247.936 | | E(DIHE)=2251.784 E(IMPR)=85.129 E(VDW )=1445.987 E(ELEC)=-21764.137 | | E(HARM)=0.000 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=22.069 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17149.125 grad(E)=2.291 E(BOND)=557.024 E(ANGL)=248.001 | | E(DIHE)=2251.744 E(IMPR)=83.685 E(VDW )=1446.377 E(ELEC)=-21763.190 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=22.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17159.267 grad(E)=1.662 E(BOND)=557.144 E(ANGL)=245.988 | | E(DIHE)=2251.599 E(IMPR)=82.072 E(VDW )=1444.767 E(ELEC)=-21768.215 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=22.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17162.227 grad(E)=2.395 E(BOND)=559.238 E(ANGL)=245.218 | | E(DIHE)=2251.524 E(IMPR)=83.489 E(VDW )=1443.491 E(ELEC)=-21772.742 | | E(HARM)=0.000 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=22.244 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17177.960 grad(E)=1.974 E(BOND)=561.610 E(ANGL)=242.441 | | E(DIHE)=2251.476 E(IMPR)=82.643 E(VDW )=1441.104 E(ELEC)=-21785.174 | | E(HARM)=0.000 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=22.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-17178.622 grad(E)=2.396 E(BOND)=563.135 E(ANGL)=242.554 | | E(DIHE)=2251.480 E(IMPR)=83.783 E(VDW )=1440.645 E(ELEC)=-21788.285 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=22.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-17183.498 grad(E)=4.610 E(BOND)=568.024 E(ANGL)=242.292 | | E(DIHE)=2252.418 E(IMPR)=90.080 E(VDW )=1439.101 E(ELEC)=-21803.785 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=23.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-17188.255 grad(E)=2.520 E(BOND)=564.365 E(ANGL)=241.685 | | E(DIHE)=2251.995 E(IMPR)=83.346 E(VDW )=1439.543 E(ELEC)=-21797.412 | | E(HARM)=0.000 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=22.983 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17195.975 grad(E)=2.171 E(BOND)=567.101 E(ANGL)=240.780 | | E(DIHE)=2252.067 E(IMPR)=82.826 E(VDW )=1438.987 E(ELEC)=-21806.077 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=23.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17196.292 grad(E)=1.764 E(BOND)=566.223 E(ANGL)=240.733 | | E(DIHE)=2252.050 E(IMPR)=82.003 E(VDW )=1439.036 E(ELEC)=-21804.646 | | E(HARM)=0.000 E(CDIH)=5.091 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17201.492 grad(E)=1.371 E(BOND)=565.734 E(ANGL)=239.838 | | E(DIHE)=2252.056 E(IMPR)=81.218 E(VDW )=1438.752 E(ELEC)=-21807.444 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=23.262 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17202.089 grad(E)=1.839 E(BOND)=565.944 E(ANGL)=239.687 | | E(DIHE)=2252.074 E(IMPR)=81.924 E(VDW )=1438.659 E(ELEC)=-21808.762 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=23.283 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17207.663 grad(E)=2.045 E(BOND)=564.982 E(ANGL)=238.633 | | E(DIHE)=2252.543 E(IMPR)=81.736 E(VDW )=1438.263 E(ELEC)=-21812.244 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=23.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17207.672 grad(E)=1.968 E(BOND)=564.976 E(ANGL)=238.647 | | E(DIHE)=2252.525 E(IMPR)=81.603 E(VDW )=1438.272 E(ELEC)=-21812.116 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=23.252 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17214.403 grad(E)=1.654 E(BOND)=563.273 E(ANGL)=237.944 | | E(DIHE)=2252.670 E(IMPR)=81.038 E(VDW )=1438.087 E(ELEC)=-21815.809 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=23.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17214.700 grad(E)=2.018 E(BOND)=563.162 E(ANGL)=237.994 | | E(DIHE)=2252.721 E(IMPR)=81.703 E(VDW )=1438.085 E(ELEC)=-21816.762 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=23.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17219.308 grad(E)=2.582 E(BOND)=561.295 E(ANGL)=238.495 | | E(DIHE)=2252.419 E(IMPR)=83.482 E(VDW )=1438.298 E(ELEC)=-21821.623 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=23.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17219.928 grad(E)=1.850 E(BOND)=561.438 E(ANGL)=238.176 | | E(DIHE)=2252.491 E(IMPR)=81.811 E(VDW )=1438.198 E(ELEC)=-21820.381 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=23.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17225.028 grad(E)=1.126 E(BOND)=559.942 E(ANGL)=238.137 | | E(DIHE)=2252.288 E(IMPR)=80.904 E(VDW )=1438.398 E(ELEC)=-21822.979 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=22.968 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17225.164 grad(E)=1.295 E(BOND)=559.896 E(ANGL)=238.254 | | E(DIHE)=2252.259 E(IMPR)=81.168 E(VDW )=1438.459 E(ELEC)=-21823.476 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=22.955 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17228.862 grad(E)=0.922 E(BOND)=558.795 E(ANGL)=237.230 | | E(DIHE)=2252.300 E(IMPR)=80.617 E(VDW )=1438.672 E(ELEC)=-21824.689 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=22.940 | | 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= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-17229.761 grad(E)=1.295 E(BOND)=558.568 E(ANGL)=236.835 | | E(DIHE)=2252.355 E(IMPR)=81.053 E(VDW )=1438.893 E(ELEC)=-21825.645 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=22.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-17235.251 grad(E)=1.462 E(BOND)=557.771 E(ANGL)=235.892 | | E(DIHE)=2251.928 E(IMPR)=81.280 E(VDW )=1439.892 E(ELEC)=-21830.052 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=22.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-17235.464 grad(E)=1.786 E(BOND)=557.915 E(ANGL)=235.891 | | E(DIHE)=2251.836 E(IMPR)=81.810 E(VDW )=1440.171 E(ELEC)=-21831.105 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=22.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17238.072 grad(E)=2.485 E(BOND)=559.350 E(ANGL)=236.872 | | E(DIHE)=2251.551 E(IMPR)=82.890 E(VDW )=1441.981 E(ELEC)=-21838.758 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=22.986 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-17239.160 grad(E)=1.484 E(BOND)=558.578 E(ANGL)=236.297 | | E(DIHE)=2251.642 E(IMPR)=81.075 E(VDW )=1441.297 E(ELEC)=-21836.073 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=22.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17242.969 grad(E)=1.061 E(BOND)=558.968 E(ANGL)=236.555 | | E(DIHE)=2251.725 E(IMPR)=80.175 E(VDW )=1442.186 E(ELEC)=-21840.697 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=22.973 | | 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= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-17244.201 grad(E)=1.515 E(BOND)=560.143 E(ANGL)=237.266 | | E(DIHE)=2251.827 E(IMPR)=80.381 E(VDW )=1443.145 E(ELEC)=-21845.204 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=22.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-17246.452 grad(E)=2.454 E(BOND)=562.720 E(ANGL)=237.297 | | E(DIHE)=2252.015 E(IMPR)=82.037 E(VDW )=1445.479 E(ELEC)=-21854.337 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=23.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17247.446 grad(E)=1.485 E(BOND)=561.501 E(ANGL)=237.104 | | E(DIHE)=2251.939 E(IMPR)=80.201 E(VDW )=1444.604 E(ELEC)=-21851.091 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=23.000 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17251.034 grad(E)=1.229 E(BOND)=562.471 E(ANGL)=236.270 | | E(DIHE)=2251.932 E(IMPR)=79.827 E(VDW )=1446.291 E(ELEC)=-21856.086 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=23.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17251.117 grad(E)=1.423 E(BOND)=562.791 E(ANGL)=236.210 | | E(DIHE)=2251.935 E(IMPR)=80.048 E(VDW )=1446.607 E(ELEC)=-21856.969 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=23.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17253.846 grad(E)=1.657 E(BOND)=563.726 E(ANGL)=235.631 | | E(DIHE)=2251.869 E(IMPR)=79.961 E(VDW )=1448.756 E(ELEC)=-21862.070 | | E(HARM)=0.000 E(CDIH)=5.214 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17253.949 grad(E)=1.374 E(BOND)=563.476 E(ANGL)=235.664 | | E(DIHE)=2251.877 E(IMPR)=79.618 E(VDW )=1448.399 E(ELEC)=-21861.257 | | E(HARM)=0.000 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=23.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17256.881 grad(E)=1.056 E(BOND)=563.780 E(ANGL)=235.423 | | E(DIHE)=2251.820 E(IMPR)=79.122 E(VDW )=1450.308 E(ELEC)=-21865.668 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=23.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17256.918 grad(E)=1.175 E(BOND)=563.893 E(ANGL)=235.441 | | E(DIHE)=2251.816 E(IMPR)=79.249 E(VDW )=1450.554 E(ELEC)=-21866.215 | | E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=23.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17259.771 grad(E)=0.887 E(BOND)=563.871 E(ANGL)=235.395 | | E(DIHE)=2251.645 E(IMPR)=79.076 E(VDW )=1452.246 E(ELEC)=-21870.360 | | E(HARM)=0.000 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=23.067 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17260.084 grad(E)=1.176 E(BOND)=564.126 E(ANGL)=235.568 | | E(DIHE)=2251.578 E(IMPR)=79.482 E(VDW )=1453.053 E(ELEC)=-21872.258 | | E(HARM)=0.000 E(CDIH)=5.304 E(NCS )=0.000 E(NOE )=23.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17262.809 grad(E)=1.621 E(BOND)=563.253 E(ANGL)=235.122 | | E(DIHE)=2251.477 E(IMPR)=80.675 E(VDW )=1455.698 E(ELEC)=-21877.305 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=23.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17262.863 grad(E)=1.416 E(BOND)=563.275 E(ANGL)=235.114 | | E(DIHE)=2251.486 E(IMPR)=80.307 E(VDW )=1455.364 E(ELEC)=-21876.689 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=23.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17265.490 grad(E)=1.079 E(BOND)=562.219 E(ANGL)=234.966 | | E(DIHE)=2251.769 E(IMPR)=79.890 E(VDW )=1457.759 E(ELEC)=-21880.323 | | E(HARM)=0.000 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=23.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17265.498 grad(E)=1.020 E(BOND)=562.241 E(ANGL)=234.953 | | E(DIHE)=2251.753 E(IMPR)=79.826 E(VDW )=1457.631 E(ELEC)=-21880.135 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=23.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17267.541 grad(E)=0.689 E(BOND)=560.872 E(ANGL)=234.693 | | E(DIHE)=2251.697 E(IMPR)=79.535 E(VDW )=1458.979 E(ELEC)=-21881.564 | | E(HARM)=0.000 E(CDIH)=5.191 E(NCS )=0.000 E(NOE )=23.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0002 ----------------------- | Etotal =-17268.215 grad(E)=0.924 E(BOND)=560.017 E(ANGL)=234.747 | | E(DIHE)=2251.656 E(IMPR)=79.705 E(VDW )=1460.356 E(ELEC)=-21882.978 | | E(HARM)=0.000 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=23.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0004 ----------------------- | Etotal =-17269.789 grad(E)=1.497 E(BOND)=559.679 E(ANGL)=234.929 | | E(DIHE)=2251.428 E(IMPR)=80.347 E(VDW )=1462.589 E(ELEC)=-21887.016 | | E(HARM)=0.000 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=23.144 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-17269.939 grad(E)=1.137 E(BOND)=559.648 E(ANGL)=234.817 | | E(DIHE)=2251.475 E(IMPR)=79.889 E(VDW )=1462.070 E(ELEC)=-21886.097 | | E(HARM)=0.000 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=23.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17271.450 grad(E)=1.144 E(BOND)=560.120 E(ANGL)=234.912 | | E(DIHE)=2251.388 E(IMPR)=79.832 E(VDW )=1463.852 E(ELEC)=-21889.828 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=23.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17271.474 grad(E)=1.011 E(BOND)=560.033 E(ANGL)=234.879 | | E(DIHE)=2251.397 E(IMPR)=79.712 E(VDW )=1463.652 E(ELEC)=-21889.417 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=23.167 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17273.242 grad(E)=0.729 E(BOND)=560.427 E(ANGL)=234.530 | | E(DIHE)=2251.406 E(IMPR)=79.353 E(VDW )=1464.912 E(ELEC)=-21892.202 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=23.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-17273.710 grad(E)=1.038 E(BOND)=561.022 E(ANGL)=234.411 | | E(DIHE)=2251.430 E(IMPR)=79.577 E(VDW )=1466.005 E(ELEC)=-21894.551 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=23.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-17275.576 grad(E)=1.283 E(BOND)=561.749 E(ANGL)=233.750 | | E(DIHE)=2251.325 E(IMPR)=79.920 E(VDW )=1468.606 E(ELEC)=-21899.396 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=23.163 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17275.629 grad(E)=1.090 E(BOND)=561.577 E(ANGL)=233.798 | | E(DIHE)=2251.338 E(IMPR)=79.679 E(VDW )=1468.228 E(ELEC)=-21898.707 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=23.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17277.413 grad(E)=0.973 E(BOND)=562.329 E(ANGL)=233.356 | | E(DIHE)=2251.247 E(IMPR)=79.514 E(VDW )=1470.613 E(ELEC)=-21902.871 | | E(HARM)=0.000 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=23.142 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17277.422 grad(E)=0.907 E(BOND)=562.251 E(ANGL)=233.366 | | E(DIHE)=2251.251 E(IMPR)=79.453 E(VDW )=1470.455 E(ELEC)=-21902.600 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=23.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17279.021 grad(E)=0.785 E(BOND)=562.818 E(ANGL)=233.026 | | E(DIHE)=2251.269 E(IMPR)=79.275 E(VDW )=1472.096 E(ELEC)=-21905.830 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=23.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-17279.166 grad(E)=1.040 E(BOND)=563.176 E(ANGL)=232.963 | | E(DIHE)=2251.280 E(IMPR)=79.477 E(VDW )=1472.774 E(ELEC)=-21907.136 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=23.121 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17280.640 grad(E)=1.071 E(BOND)=564.321 E(ANGL)=232.764 | | E(DIHE)=2251.250 E(IMPR)=79.573 E(VDW )=1475.199 E(ELEC)=-21912.042 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=23.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17280.676 grad(E)=0.916 E(BOND)=564.123 E(ANGL)=232.762 | | E(DIHE)=2251.252 E(IMPR)=79.407 E(VDW )=1474.867 E(ELEC)=-21911.383 | | E(HARM)=0.000 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=23.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17282.352 grad(E)=0.612 E(BOND)=564.232 E(ANGL)=232.514 | | E(DIHE)=2251.311 E(IMPR)=79.138 E(VDW )=1476.465 E(ELEC)=-21914.347 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=23.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-17282.740 grad(E)=0.822 E(BOND)=564.594 E(ANGL)=232.508 | | E(DIHE)=2251.367 E(IMPR)=79.300 E(VDW )=1477.719 E(ELEC)=-21916.611 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=23.068 | | 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= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-17284.482 grad(E)=0.897 E(BOND)=563.955 E(ANGL)=231.915 | | E(DIHE)=2251.490 E(IMPR)=79.416 E(VDW )=1480.128 E(ELEC)=-21919.600 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=23.057 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17284.485 grad(E)=0.940 E(BOND)=563.947 E(ANGL)=231.900 | | E(DIHE)=2251.497 E(IMPR)=79.461 E(VDW )=1480.248 E(ELEC)=-21919.745 | | E(HARM)=0.000 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=23.057 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17285.242 grad(E)=1.583 E(BOND)=563.379 E(ANGL)=231.503 | | E(DIHE)=2251.597 E(IMPR)=80.101 E(VDW )=1482.905 E(ELEC)=-21922.910 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=23.087 | | 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= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-17285.599 grad(E)=0.952 E(BOND)=563.485 E(ANGL)=231.584 | | E(DIHE)=2251.558 E(IMPR)=79.422 E(VDW )=1481.932 E(ELEC)=-21921.768 | | E(HARM)=0.000 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=23.075 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17286.940 grad(E)=0.659 E(BOND)=563.118 E(ANGL)=231.423 | | E(DIHE)=2251.657 E(IMPR)=79.139 E(VDW )=1483.611 E(ELEC)=-21924.184 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=23.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17286.998 grad(E)=0.791 E(BOND)=563.092 E(ANGL)=231.425 | | E(DIHE)=2251.685 E(IMPR)=79.225 E(VDW )=1484.048 E(ELEC)=-21924.800 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=23.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17288.238 grad(E)=0.619 E(BOND)=562.879 E(ANGL)=231.565 | | E(DIHE)=2251.788 E(IMPR)=78.870 E(VDW )=1485.576 E(ELEC)=-21927.388 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=23.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17288.345 grad(E)=0.805 E(BOND)=562.891 E(ANGL)=231.688 | | E(DIHE)=2251.833 E(IMPR)=78.926 E(VDW )=1486.188 E(ELEC)=-21928.405 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=23.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17289.225 grad(E)=1.140 E(BOND)=562.604 E(ANGL)=231.907 | | E(DIHE)=2251.775 E(IMPR)=79.296 E(VDW )=1488.375 E(ELEC)=-21931.788 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=23.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-17289.345 grad(E)=0.821 E(BOND)=562.617 E(ANGL)=231.809 | | E(DIHE)=2251.788 E(IMPR)=78.969 E(VDW )=1487.806 E(ELEC)=-21930.919 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=23.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17290.559 grad(E)=0.633 E(BOND)=562.281 E(ANGL)=231.614 | | E(DIHE)=2251.797 E(IMPR)=78.865 E(VDW )=1489.515 E(ELEC)=-21933.222 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=23.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-17290.617 grad(E)=0.774 E(BOND)=562.261 E(ANGL)=231.609 | | E(DIHE)=2251.802 E(IMPR)=78.975 E(VDW )=1489.986 E(ELEC)=-21933.847 | | E(HARM)=0.000 E(CDIH)=5.221 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-17291.683 grad(E)=0.925 E(BOND)=562.183 E(ANGL)=231.292 | | E(DIHE)=2251.879 E(IMPR)=78.996 E(VDW )=1491.952 E(ELEC)=-21936.679 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=23.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17291.686 grad(E)=0.873 E(BOND)=562.176 E(ANGL)=231.301 | | E(DIHE)=2251.875 E(IMPR)=78.955 E(VDW )=1491.843 E(ELEC)=-21936.524 | | E(HARM)=0.000 E(CDIH)=5.250 E(NCS )=0.000 E(NOE )=23.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17292.997 grad(E)=0.588 E(BOND)=562.483 E(ANGL)=231.120 | | E(DIHE)=2251.801 E(IMPR)=78.714 E(VDW )=1493.801 E(ELEC)=-21939.699 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=23.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-17293.067 grad(E)=0.714 E(BOND)=562.654 E(ANGL)=231.121 | | E(DIHE)=2251.782 E(IMPR)=78.798 E(VDW )=1494.380 E(ELEC)=-21940.622 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=23.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-17294.308 grad(E)=0.521 E(BOND)=563.315 E(ANGL)=231.345 | | E(DIHE)=2251.683 E(IMPR)=78.759 E(VDW )=1496.211 E(ELEC)=-21944.293 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=23.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-17294.473 grad(E)=0.699 E(BOND)=563.824 E(ANGL)=231.570 | | E(DIHE)=2251.637 E(IMPR)=78.913 E(VDW )=1497.178 E(ELEC)=-21946.199 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=23.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0004 ----------------------- | Etotal =-17295.126 grad(E)=1.331 E(BOND)=565.041 E(ANGL)=231.835 | | E(DIHE)=2251.473 E(IMPR)=79.331 E(VDW )=1499.937 E(ELEC)=-21951.319 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=23.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-17295.362 grad(E)=0.846 E(BOND)=564.537 E(ANGL)=231.693 | | E(DIHE)=2251.525 E(IMPR)=78.890 E(VDW )=1498.990 E(ELEC)=-21949.582 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=23.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17296.301 grad(E)=0.719 E(BOND)=565.099 E(ANGL)=231.499 | | E(DIHE)=2251.484 E(IMPR)=78.730 E(VDW )=1500.782 E(ELEC)=-21952.545 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=23.477 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17296.304 grad(E)=0.761 E(BOND)=565.144 E(ANGL)=231.495 | | E(DIHE)=2251.482 E(IMPR)=78.753 E(VDW )=1500.891 E(ELEC)=-21952.723 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=23.477 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17297.345 grad(E)=0.583 E(BOND)=565.248 E(ANGL)=231.091 | | E(DIHE)=2251.506 E(IMPR)=78.529 E(VDW )=1502.486 E(ELEC)=-21954.916 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=23.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17297.505 grad(E)=0.808 E(BOND)=565.415 E(ANGL)=230.931 | | E(DIHE)=2251.525 E(IMPR)=78.636 E(VDW )=1503.417 E(ELEC)=-21956.174 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=23.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17298.416 grad(E)=1.014 E(BOND)=565.488 E(ANGL)=230.819 | | E(DIHE)=2251.512 E(IMPR)=78.952 E(VDW )=1506.000 E(ELEC)=-21959.878 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=23.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17298.472 grad(E)=0.800 E(BOND)=565.432 E(ANGL)=230.809 | | E(DIHE)=2251.513 E(IMPR)=78.739 E(VDW )=1505.490 E(ELEC)=-21959.157 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=23.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17299.609 grad(E)=0.583 E(BOND)=565.266 E(ANGL)=231.073 | | E(DIHE)=2251.523 E(IMPR)=78.519 E(VDW )=1507.550 E(ELEC)=-21962.172 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=23.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-17299.657 grad(E)=0.701 E(BOND)=565.285 E(ANGL)=231.187 | | E(DIHE)=2251.529 E(IMPR)=78.580 E(VDW )=1508.077 E(ELEC)=-21962.932 | | E(HARM)=0.000 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=23.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17300.492 grad(E)=0.826 E(BOND)=564.960 E(ANGL)=231.378 | | E(DIHE)=2251.541 E(IMPR)=78.464 E(VDW )=1510.100 E(ELEC)=-21965.586 | | E(HARM)=0.000 E(CDIH)=5.187 E(NCS )=0.000 E(NOE )=23.464 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17300.498 grad(E)=0.760 E(BOND)=564.970 E(ANGL)=231.354 | | E(DIHE)=2251.540 E(IMPR)=78.428 E(VDW )=1509.942 E(ELEC)=-21965.380 | | E(HARM)=0.000 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=23.464 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17301.409 grad(E)=0.551 E(BOND)=564.585 E(ANGL)=231.257 | | E(DIHE)=2251.452 E(IMPR)=78.344 E(VDW )=1511.866 E(ELEC)=-21967.603 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=23.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17301.415 grad(E)=0.596 E(BOND)=564.571 E(ANGL)=231.261 | | E(DIHE)=2251.445 E(IMPR)=78.375 E(VDW )=1512.038 E(ELEC)=-21967.800 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=23.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17302.244 grad(E)=0.454 E(BOND)=564.013 E(ANGL)=231.001 | | E(DIHE)=2251.562 E(IMPR)=78.319 E(VDW )=1513.363 E(ELEC)=-21969.112 | | E(HARM)=0.000 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=23.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-17302.479 grad(E)=0.672 E(BOND)=563.689 E(ANGL)=230.882 | | E(DIHE)=2251.671 E(IMPR)=78.452 E(VDW )=1514.553 E(ELEC)=-21970.274 | | E(HARM)=0.000 E(CDIH)=5.144 E(NCS )=0.000 E(NOE )=23.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-17303.113 grad(E)=1.118 E(BOND)=563.687 E(ANGL)=230.684 | | E(DIHE)=2251.839 E(IMPR)=78.622 E(VDW )=1517.168 E(ELEC)=-21973.655 | | E(HARM)=0.000 E(CDIH)=5.187 E(NCS )=0.000 E(NOE )=23.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-17303.237 grad(E)=0.771 E(BOND)=563.635 E(ANGL)=230.703 | | E(DIHE)=2251.789 E(IMPR)=78.367 E(VDW )=1516.409 E(ELEC)=-21972.682 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=23.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17304.119 grad(E)=0.590 E(BOND)=563.981 E(ANGL)=230.542 | | E(DIHE)=2251.757 E(IMPR)=78.272 E(VDW )=1518.320 E(ELEC)=-21975.584 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=23.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17304.144 grad(E)=0.689 E(BOND)=564.083 E(ANGL)=230.534 | | E(DIHE)=2251.751 E(IMPR)=78.337 E(VDW )=1518.700 E(ELEC)=-21976.154 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=23.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17305.029 grad(E)=0.593 E(BOND)=564.569 E(ANGL)=230.266 | | E(DIHE)=2251.887 E(IMPR)=78.165 E(VDW )=1520.508 E(ELEC)=-21978.990 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=23.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17305.075 grad(E)=0.736 E(BOND)=564.753 E(ANGL)=230.223 | | E(DIHE)=2251.927 E(IMPR)=78.234 E(VDW )=1521.028 E(ELEC)=-21979.796 | | E(HARM)=0.000 E(CDIH)=5.274 E(NCS )=0.000 E(NOE )=23.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17305.691 grad(E)=1.010 E(BOND)=565.364 E(ANGL)=229.694 | | E(DIHE)=2252.264 E(IMPR)=78.387 E(VDW )=1523.371 E(ELEC)=-21983.176 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=23.234 | | 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= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-17305.771 grad(E)=0.731 E(BOND)=565.170 E(ANGL)=229.802 | | E(DIHE)=2252.178 E(IMPR)=78.187 E(VDW )=1522.775 E(ELEC)=-21982.323 | | E(HARM)=0.000 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=23.246 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17306.653 grad(E)=0.465 E(BOND)=565.500 E(ANGL)=229.307 | | E(DIHE)=2252.303 E(IMPR)=78.045 E(VDW )=1524.548 E(ELEC)=-21984.724 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=23.220 | | 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= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17306.738 grad(E)=0.582 E(BOND)=565.719 E(ANGL)=229.154 | | E(DIHE)=2252.358 E(IMPR)=78.119 E(VDW )=1525.298 E(ELEC)=-21985.727 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=23.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17307.604 grad(E)=0.428 E(BOND)=566.185 E(ANGL)=228.839 | | E(DIHE)=2252.365 E(IMPR)=78.005 E(VDW )=1526.849 E(ELEC)=-21988.288 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=23.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-17307.776 grad(E)=0.601 E(BOND)=566.662 E(ANGL)=228.721 | | E(DIHE)=2252.374 E(IMPR)=78.060 E(VDW )=1527.925 E(ELEC)=-21990.042 | | E(HARM)=0.000 E(CDIH)=5.318 E(NCS )=0.000 E(NOE )=23.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0004 ----------------------- | Etotal =-17308.566 grad(E)=0.931 E(BOND)=567.304 E(ANGL)=228.519 | | E(DIHE)=2252.454 E(IMPR)=78.445 E(VDW )=1530.664 E(ELEC)=-21994.331 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=23.183 | | 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= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-17308.614 grad(E)=0.741 E(BOND)=567.131 E(ANGL)=228.527 | | E(DIHE)=2252.436 E(IMPR)=78.259 E(VDW )=1530.129 E(ELEC)=-21993.502 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=23.187 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17309.354 grad(E)=0.706 E(BOND)=567.207 E(ANGL)=228.368 | | E(DIHE)=2252.425 E(IMPR)=78.379 E(VDW )=1532.393 E(ELEC)=-21996.426 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=23.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17309.364 grad(E)=0.628 E(BOND)=567.180 E(ANGL)=228.373 | | E(DIHE)=2252.426 E(IMPR)=78.314 E(VDW )=1532.156 E(ELEC)=-21996.123 | | E(HARM)=0.000 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=23.168 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17310.092 grad(E)=0.478 E(BOND)=566.677 E(ANGL)=228.228 | | E(DIHE)=2252.413 E(IMPR)=78.107 E(VDW )=1533.545 E(ELEC)=-21997.433 | | E(HARM)=0.000 E(CDIH)=5.208 E(NCS )=0.000 E(NOE )=23.163 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-17310.195 grad(E)=0.652 E(BOND)=566.482 E(ANGL)=228.201 | | E(DIHE)=2252.410 E(IMPR)=78.141 E(VDW )=1534.302 E(ELEC)=-21998.139 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=23.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17310.731 grad(E)=0.853 E(BOND)=565.938 E(ANGL)=228.007 | | E(DIHE)=2252.479 E(IMPR)=78.057 E(VDW )=1536.353 E(ELEC)=-22000.109 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=23.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-17310.808 grad(E)=0.607 E(BOND)=566.039 E(ANGL)=228.033 | | E(DIHE)=2252.460 E(IMPR)=77.936 E(VDW )=1535.813 E(ELEC)=-21999.596 | | E(HARM)=0.000 E(CDIH)=5.343 E(NCS )=0.000 E(NOE )=23.163 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17311.510 grad(E)=0.447 E(BOND)=565.892 E(ANGL)=227.947 | | E(DIHE)=2252.418 E(IMPR)=77.890 E(VDW )=1537.049 E(ELEC)=-22001.178 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=23.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17311.590 grad(E)=0.592 E(BOND)=565.896 E(ANGL)=227.949 | | E(DIHE)=2252.400 E(IMPR)=77.990 E(VDW )=1537.638 E(ELEC)=-22001.924 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=23.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-17312.189 grad(E)=0.855 E(BOND)=565.914 E(ANGL)=228.212 | | E(DIHE)=2252.283 E(IMPR)=78.196 E(VDW )=1539.289 E(ELEC)=-22004.429 | | E(HARM)=0.000 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=23.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17312.212 grad(E)=0.709 E(BOND)=565.887 E(ANGL)=228.154 | | E(DIHE)=2252.301 E(IMPR)=78.087 E(VDW )=1539.018 E(ELEC)=-22004.022 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=23.163 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17312.830 grad(E)=0.603 E(BOND)=565.878 E(ANGL)=228.388 | | E(DIHE)=2252.237 E(IMPR)=78.008 E(VDW )=1540.391 E(ELEC)=-22006.060 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=23.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17312.830 grad(E)=0.599 E(BOND)=565.877 E(ANGL)=228.385 | | E(DIHE)=2252.237 E(IMPR)=78.006 E(VDW )=1540.382 E(ELEC)=-22006.046 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=23.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17313.493 grad(E)=0.407 E(BOND)=565.769 E(ANGL)=228.317 | | E(DIHE)=2252.237 E(IMPR)=77.755 E(VDW )=1541.357 E(ELEC)=-22007.310 | | E(HARM)=0.000 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=23.137 | | 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= 136 ------ stepsize= 0.0002 ----------------------- | Etotal =-17313.713 grad(E)=0.551 E(BOND)=565.805 E(ANGL)=228.339 | | E(DIHE)=2252.243 E(IMPR)=77.682 E(VDW )=1542.340 E(ELEC)=-22008.566 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=23.123 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17314.466 grad(E)=0.656 E(BOND)=566.065 E(ANGL)=228.073 | | E(DIHE)=2252.163 E(IMPR)=77.551 E(VDW )=1544.040 E(ELEC)=-22010.713 | | E(HARM)=0.000 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=23.099 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17314.466 grad(E)=0.662 E(BOND)=566.069 E(ANGL)=228.072 | | E(DIHE)=2252.162 E(IMPR)=77.553 E(VDW )=1544.057 E(ELEC)=-22010.734 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=23.098 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17315.000 grad(E)=0.772 E(BOND)=566.689 E(ANGL)=227.975 | | E(DIHE)=2252.038 E(IMPR)=77.660 E(VDW )=1545.762 E(ELEC)=-22013.382 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=23.083 | | 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= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-17315.050 grad(E)=0.579 E(BOND)=566.517 E(ANGL)=227.977 | | E(DIHE)=2252.065 E(IMPR)=77.524 E(VDW )=1545.374 E(ELEC)=-22012.785 | | E(HARM)=0.000 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=23.086 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17315.658 grad(E)=0.430 E(BOND)=566.856 E(ANGL)=228.065 | | E(DIHE)=2252.063 E(IMPR)=77.350 E(VDW )=1546.322 E(ELEC)=-22014.602 | | E(HARM)=0.000 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=23.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17315.747 grad(E)=0.586 E(BOND)=567.113 E(ANGL)=228.158 | | E(DIHE)=2252.064 E(IMPR)=77.376 E(VDW )=1546.853 E(ELEC)=-22015.610 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=23.089 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17316.285 grad(E)=0.765 E(BOND)=567.566 E(ANGL)=228.218 | | E(DIHE)=2251.987 E(IMPR)=77.453 E(VDW )=1548.236 E(ELEC)=-22018.123 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=23.101 | | 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= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17316.315 grad(E)=0.613 E(BOND)=567.455 E(ANGL)=228.191 | | E(DIHE)=2252.000 E(IMPR)=77.356 E(VDW )=1547.976 E(ELEC)=-22017.655 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=23.098 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17316.925 grad(E)=0.537 E(BOND)=567.543 E(ANGL)=228.080 | | E(DIHE)=2251.826 E(IMPR)=77.503 E(VDW )=1549.064 E(ELEC)=-22019.322 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=23.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17316.928 grad(E)=0.579 E(BOND)=567.561 E(ANGL)=228.078 | | E(DIHE)=2251.812 E(IMPR)=77.541 E(VDW )=1549.153 E(ELEC)=-22019.457 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=23.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17317.440 grad(E)=0.646 E(BOND)=567.412 E(ANGL)=227.931 | | E(DIHE)=2251.744 E(IMPR)=77.644 E(VDW )=1550.096 E(ELEC)=-22020.625 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=23.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17317.442 grad(E)=0.605 E(BOND)=567.415 E(ANGL)=227.935 | | E(DIHE)=2251.748 E(IMPR)=77.617 E(VDW )=1550.038 E(ELEC)=-22020.554 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=23.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17317.952 grad(E)=0.545 E(BOND)=567.182 E(ANGL)=227.828 | | E(DIHE)=2251.770 E(IMPR)=77.534 E(VDW )=1550.923 E(ELEC)=-22021.537 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=23.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17317.952 grad(E)=0.541 E(BOND)=567.183 E(ANGL)=227.829 | | E(DIHE)=2251.769 E(IMPR)=77.533 E(VDW )=1550.917 E(ELEC)=-22021.531 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=23.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17318.521 grad(E)=0.372 E(BOND)=567.097 E(ANGL)=227.843 | | E(DIHE)=2251.782 E(IMPR)=77.373 E(VDW )=1551.593 E(ELEC)=-22022.584 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=23.098 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17318.618 grad(E)=0.501 E(BOND)=567.121 E(ANGL)=227.902 | | E(DIHE)=2251.793 E(IMPR)=77.386 E(VDW )=1552.015 E(ELEC)=-22023.232 | | E(HARM)=0.000 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=23.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17319.150 grad(E)=0.660 E(BOND)=567.185 E(ANGL)=228.028 | | E(DIHE)=2251.781 E(IMPR)=77.337 E(VDW )=1552.787 E(ELEC)=-22024.655 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=23.116 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17319.152 grad(E)=0.617 E(BOND)=567.172 E(ANGL)=228.014 | | E(DIHE)=2251.782 E(IMPR)=77.320 E(VDW )=1552.737 E(ELEC)=-22024.563 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=23.115 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17319.606 grad(E)=0.540 E(BOND)=567.165 E(ANGL)=228.029 | | E(DIHE)=2251.692 E(IMPR)=77.206 E(VDW )=1553.433 E(ELEC)=-22025.518 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=23.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17319.616 grad(E)=0.464 E(BOND)=567.150 E(ANGL)=228.016 | | E(DIHE)=2251.703 E(IMPR)=77.179 E(VDW )=1553.341 E(ELEC)=-22025.393 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=23.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17320.041 grad(E)=0.335 E(BOND)=566.874 E(ANGL)=227.763 | | E(DIHE)=2251.732 E(IMPR)=77.091 E(VDW )=1553.672 E(ELEC)=-22025.581 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=23.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0003 ----------------------- | Etotal =-17320.274 grad(E)=0.469 E(BOND)=566.621 E(ANGL)=227.483 | | E(DIHE)=2251.779 E(IMPR)=77.080 E(VDW )=1554.168 E(ELEC)=-22025.853 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=23.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0004 ----------------------- | Etotal =-17320.678 grad(E)=0.821 E(BOND)=566.671 E(ANGL)=227.485 | | E(DIHE)=2251.723 E(IMPR)=77.427 E(VDW )=1554.940 E(ELEC)=-22027.387 | | E(HARM)=0.000 E(CDIH)=5.343 E(NCS )=0.000 E(NOE )=23.120 | | 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= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-17320.749 grad(E)=0.579 E(BOND)=566.616 E(ANGL)=227.459 | | E(DIHE)=2251.736 E(IMPR)=77.222 E(VDW )=1554.723 E(ELEC)=-22026.962 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17321.158 grad(E)=0.583 E(BOND)=566.989 E(ANGL)=227.626 | | E(DIHE)=2251.675 E(IMPR)=77.339 E(VDW )=1555.238 E(ELEC)=-22028.488 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=23.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17321.166 grad(E)=0.509 E(BOND)=566.932 E(ANGL)=227.599 | | E(DIHE)=2251.682 E(IMPR)=77.289 E(VDW )=1555.175 E(ELEC)=-22028.304 | | E(HARM)=0.000 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=23.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17321.581 grad(E)=0.415 E(BOND)=567.280 E(ANGL)=227.679 | | E(DIHE)=2251.655 E(IMPR)=77.270 E(VDW )=1555.500 E(ELEC)=-22029.431 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=23.087 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17321.615 grad(E)=0.538 E(BOND)=567.439 E(ANGL)=227.726 | | E(DIHE)=2251.646 E(IMPR)=77.337 E(VDW )=1555.625 E(ELEC)=-22029.857 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=23.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17322.073 grad(E)=0.501 E(BOND)=567.815 E(ANGL)=227.766 | | E(DIHE)=2251.603 E(IMPR)=77.320 E(VDW )=1556.047 E(ELEC)=-22031.103 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=23.052 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17322.073 grad(E)=0.512 E(BOND)=567.826 E(ANGL)=227.768 | | E(DIHE)=2251.602 E(IMPR)=77.325 E(VDW )=1556.056 E(ELEC)=-22031.129 | | E(HARM)=0.000 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=23.051 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17322.564 grad(E)=0.402 E(BOND)=567.876 E(ANGL)=227.732 | | E(DIHE)=2251.542 E(IMPR)=77.193 E(VDW )=1556.382 E(ELEC)=-22031.768 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=23.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17322.586 grad(E)=0.485 E(BOND)=567.917 E(ANGL)=227.741 | | E(DIHE)=2251.529 E(IMPR)=77.213 E(VDW )=1556.468 E(ELEC)=-22031.931 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=23.042 | | 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= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17322.949 grad(E)=0.661 E(BOND)=568.003 E(ANGL)=227.630 | | E(DIHE)=2251.551 E(IMPR)=77.272 E(VDW )=1556.748 E(ELEC)=-22032.624 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=23.058 | | 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= 0.0000 ----------------------- | Etotal =-17322.967 grad(E)=0.536 E(BOND)=567.971 E(ANGL)=227.640 | | E(DIHE)=2251.546 E(IMPR)=77.207 E(VDW )=1556.697 E(ELEC)=-22032.500 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=23.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17323.405 grad(E)=0.379 E(BOND)=568.122 E(ANGL)=227.560 | | E(DIHE)=2251.594 E(IMPR)=77.094 E(VDW )=1556.915 E(ELEC)=-22033.183 | | E(HARM)=0.000 E(CDIH)=5.419 E(NCS )=0.000 E(NOE )=23.075 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17323.414 grad(E)=0.434 E(BOND)=568.165 E(ANGL)=227.556 | | E(DIHE)=2251.603 E(IMPR)=77.110 E(VDW )=1556.954 E(ELEC)=-22033.302 | | E(HARM)=0.000 E(CDIH)=5.419 E(NCS )=0.000 E(NOE )=23.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17323.845 grad(E)=0.318 E(BOND)=568.131 E(ANGL)=227.484 | | E(DIHE)=2251.605 E(IMPR)=77.031 E(VDW )=1557.134 E(ELEC)=-22033.771 | | E(HARM)=0.000 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=23.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0002 ----------------------- | Etotal =-17323.971 grad(E)=0.455 E(BOND)=568.193 E(ANGL)=227.480 | | E(DIHE)=2251.609 E(IMPR)=77.052 E(VDW )=1557.305 E(ELEC)=-22034.196 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=23.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0004 ----------------------- | Etotal =-17324.205 grad(E)=0.902 E(BOND)=567.671 E(ANGL)=227.352 | | E(DIHE)=2251.614 E(IMPR)=77.400 E(VDW )=1557.687 E(ELEC)=-22034.475 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=23.110 | | 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= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-17324.324 grad(E)=0.547 E(BOND)=567.825 E(ANGL)=227.377 | | E(DIHE)=2251.611 E(IMPR)=77.134 E(VDW )=1557.544 E(ELEC)=-22034.374 | | E(HARM)=0.000 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=23.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17324.711 grad(E)=0.414 E(BOND)=567.375 E(ANGL)=227.256 | | E(DIHE)=2251.638 E(IMPR)=77.176 E(VDW )=1557.736 E(ELEC)=-22034.397 | | E(HARM)=0.000 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=23.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17324.715 grad(E)=0.455 E(BOND)=567.335 E(ANGL)=227.248 | | E(DIHE)=2251.641 E(IMPR)=77.203 E(VDW )=1557.757 E(ELEC)=-22034.399 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=23.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17325.055 grad(E)=0.367 E(BOND)=567.141 E(ANGL)=227.178 | | E(DIHE)=2251.670 E(IMPR)=77.197 E(VDW )=1557.845 E(ELEC)=-22034.568 | | E(HARM)=0.000 E(CDIH)=5.382 E(NCS )=0.000 E(NOE )=23.099 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17325.083 grad(E)=0.471 E(BOND)=567.090 E(ANGL)=227.166 | | E(DIHE)=2251.682 E(IMPR)=77.256 E(VDW )=1557.879 E(ELEC)=-22034.630 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=23.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17325.433 grad(E)=0.470 E(BOND)=567.201 E(ANGL)=227.225 | | E(DIHE)=2251.663 E(IMPR)=77.408 E(VDW )=1557.910 E(ELEC)=-22035.305 | | E(HARM)=0.000 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=23.076 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17325.434 grad(E)=0.449 E(BOND)=567.193 E(ANGL)=227.220 | | E(DIHE)=2251.664 E(IMPR)=77.391 E(VDW )=1557.909 E(ELEC)=-22035.274 | | E(HARM)=0.000 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=23.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17325.798 grad(E)=0.374 E(BOND)=567.421 E(ANGL)=227.324 | | E(DIHE)=2251.686 E(IMPR)=77.429 E(VDW )=1557.928 E(ELEC)=-22036.020 | | E(HARM)=0.000 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=23.061 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17325.809 grad(E)=0.437 E(BOND)=567.483 E(ANGL)=227.354 | | E(DIHE)=2251.691 E(IMPR)=77.471 E(VDW )=1557.933 E(ELEC)=-22036.168 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=23.059 | | 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= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-17326.165 grad(E)=0.486 E(BOND)=567.698 E(ANGL)=227.320 | | E(DIHE)=2251.762 E(IMPR)=77.528 E(VDW )=1557.984 E(ELEC)=-22036.842 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=23.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17326.165 grad(E)=0.479 E(BOND)=567.693 E(ANGL)=227.320 | | E(DIHE)=2251.760 E(IMPR)=77.524 E(VDW )=1557.984 E(ELEC)=-22036.832 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=23.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17326.497 grad(E)=0.446 E(BOND)=567.865 E(ANGL)=227.117 | | E(DIHE)=2251.637 E(IMPR)=77.798 E(VDW )=1558.056 E(ELEC)=-22037.374 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=23.059 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17326.498 grad(E)=0.418 E(BOND)=567.849 E(ANGL)=227.127 | | E(DIHE)=2251.645 E(IMPR)=77.767 E(VDW )=1558.051 E(ELEC)=-22037.339 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=23.059 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17326.873 grad(E)=0.294 E(BOND)=567.986 E(ANGL)=226.911 | | E(DIHE)=2251.640 E(IMPR)=77.762 E(VDW )=1558.071 E(ELEC)=-22037.697 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=23.058 | | 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= 190 ------ stepsize= 0.0002 ----------------------- | Etotal =-17326.961 grad(E)=0.404 E(BOND)=568.163 E(ANGL)=226.786 | | E(DIHE)=2251.638 E(IMPR)=77.838 E(VDW )=1558.090 E(ELEC)=-22037.973 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=23.058 | | 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= 191 ------ stepsize= 0.0004 ----------------------- | Etotal =-17327.276 grad(E)=0.657 E(BOND)=568.559 E(ANGL)=226.872 | | E(DIHE)=2251.708 E(IMPR)=77.865 E(VDW )=1558.123 E(ELEC)=-22038.852 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=23.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-17327.300 grad(E)=0.514 E(BOND)=568.456 E(ANGL)=226.840 | | E(DIHE)=2251.693 E(IMPR)=77.806 E(VDW )=1558.115 E(ELEC)=-22038.668 | | E(HARM)=0.000 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=23.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17327.590 grad(E)=0.448 E(BOND)=568.667 E(ANGL)=227.027 | | E(DIHE)=2251.671 E(IMPR)=77.776 E(VDW )=1558.155 E(ELEC)=-22039.307 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=23.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17327.596 grad(E)=0.388 E(BOND)=568.631 E(ANGL)=226.997 | | E(DIHE)=2251.674 E(IMPR)=77.753 E(VDW )=1558.149 E(ELEC)=-22039.225 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=23.061 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17327.855 grad(E)=0.300 E(BOND)=568.467 E(ANGL)=227.058 | | E(DIHE)=2251.643 E(IMPR)=77.684 E(VDW )=1558.127 E(ELEC)=-22039.287 | | E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=23.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0002 ----------------------- | Etotal =-17327.945 grad(E)=0.452 E(BOND)=568.345 E(ANGL)=227.152 | | E(DIHE)=2251.612 E(IMPR)=77.703 E(VDW )=1558.108 E(ELEC)=-22039.349 | | E(HARM)=0.000 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=23.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17328.147 grad(E)=0.638 E(BOND)=567.983 E(ANGL)=227.238 | | E(DIHE)=2251.635 E(IMPR)=77.606 E(VDW )=1558.048 E(ELEC)=-22039.183 | | E(HARM)=0.000 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=23.099 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-17328.191 grad(E)=0.430 E(BOND)=568.074 E(ANGL)=227.201 | | E(DIHE)=2251.628 E(IMPR)=77.561 E(VDW )=1558.065 E(ELEC)=-22039.233 | | E(HARM)=0.000 E(CDIH)=5.419 E(NCS )=0.000 E(NOE )=23.094 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17328.481 grad(E)=0.307 E(BOND)=567.837 E(ANGL)=227.131 | | E(DIHE)=2251.673 E(IMPR)=77.493 E(VDW )=1558.005 E(ELEC)=-22039.111 | | E(HARM)=0.000 E(CDIH)=5.401 E(NCS )=0.000 E(NOE )=23.091 | | 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17328.517 grad(E)=0.397 E(BOND)=567.745 E(ANGL)=227.114 | | E(DIHE)=2251.697 E(IMPR)=77.519 E(VDW )=1557.977 E(ELEC)=-22039.050 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=23.089 | | 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 | ------------------------------------------------------------------------------- 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. = 0.019, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 227 ========== set-i-atoms 33 PRO HD2 set-j-atoms 56 LYS HE1 R= 7.021 NOE= 0.00 (- 0.00/+ 6.82) Delta= -0.201 E(NOE)= 2.021 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 1 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 1 of 1301 NOEs X-PLOR> evaluate ($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 10 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB1 R= 3.650 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.100 E(NOE)= 0.504 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.042 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.152 E(NOE)= 1.149 ========== spectrum 1 restraint 74 ========== set-i-atoms 56 LYS HN set-j-atoms 56 LYS HB1 R= 3.662 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.142 E(NOE)= 1.014 ========== spectrum 1 restraint 82 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.088 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.138 E(NOE)= 0.958 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.668 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.148 E(NOE)= 1.091 ========== spectrum 1 restraint 123 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.477 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.177 E(NOE)= 1.570 ========== spectrum 1 restraint 227 ========== set-i-atoms 33 PRO HD2 set-j-atoms 56 LYS HE1 R= 7.021 NOE= 0.00 (- 0.00/+ 6.82) Delta= -0.201 E(NOE)= 2.021 ========== spectrum 1 restraint 278 ========== set-i-atoms 85 ILE HB set-j-atoms 93 TYR HB2 R= 4.867 NOE= 0.00 (- 0.00/+ 4.72) Delta= -0.147 E(NOE)= 1.085 ========== spectrum 1 restraint 540 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.480 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.130 E(NOE)= 0.842 ========== spectrum 1 restraint 649 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.386 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.156 E(NOE)= 1.218 ========== spectrum 1 restraint 672 ========== set-i-atoms 81 TYR HN set-j-atoms 96 ILE HA R= 4.613 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.103 E(NOE)= 0.526 ========== spectrum 1 restraint 712 ========== set-i-atoms 44 ASP HN set-j-atoms 50 TRP HN R= 5.035 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.125 E(NOE)= 0.786 ========== spectrum 1 restraint 717 ========== set-i-atoms 21 SER HA set-j-atoms 65 VAL HN R= 5.403 NOE= 0.00 (- 0.00/+ 5.25) Delta= -0.153 E(NOE)= 1.164 ========== spectrum 1 restraint 766 ========== set-i-atoms 48 ARG HD1 set-j-atoms 49 SER HN R= 5.612 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.112 E(NOE)= 0.626 ========== spectrum 1 restraint 772 ========== set-i-atoms 55 LYS HN set-j-atoms 63 LEU HG R= 5.641 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.141 E(NOE)= 0.987 ========== spectrum 1 restraint 857 ========== set-i-atoms 50 TRP HD1 set-j-atoms 69 ASN HA R= 4.337 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.107 E(NOE)= 0.572 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 16 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 16 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 16.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.188399E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.784 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.784019 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 56 C | 57 N ) 1.268 1.329 -0.061 0.928 250.000 ( 63 C | 64 N ) 1.274 1.329 -0.055 0.768 250.000 ( 89 C | 90 N ) 1.274 1.329 -0.055 0.743 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188201E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 30 CA | 30 CB | 30 CG ) 119.077 114.059 5.019 1.918 250.000 ( 35 N | 35 CA | 35 C ) 106.848 111.908 -5.060 1.950 250.000 ( 48 HH11| 48 NH1 | 48 HH12) 114.766 120.002 -5.236 0.417 50.000 ( 56 N | 56 CA | 56 C ) 105.071 111.140 -6.069 2.805 250.000 ( 56 CE | 56 NZ | 56 HZ3 ) 114.964 109.469 5.494 0.460 50.000 ( 56 HZ1 | 56 NZ | 56 HZ2 ) 102.198 108.199 -6.001 0.548 50.000 ( 63 N | 63 CA | 63 C ) 105.373 111.140 -5.767 2.533 250.000 ( 68 N | 68 CA | 68 HA ) 97.113 108.051 -10.938 1.822 50.000 ( 68 N | 68 CA | 68 CB ) 115.620 110.476 5.144 2.015 250.000 ( 68 HA | 68 CA | 68 C ) 101.499 108.991 -7.492 0.855 50.000 ( 68 CB | 68 CA | 68 C ) 117.509 110.109 7.400 4.170 250.000 ( 88 HH21| 88 NH2 | 88 HH22) 113.874 120.002 -6.127 0.572 50.000 ( 89 HN | 89 N | 89 CA ) 111.894 119.237 -7.343 0.821 50.000 ( 89 N | 89 CA | 89 C ) 104.219 111.140 -6.920 3.647 250.000 ( 93 CA | 93 CB | 93 HB1 ) 103.080 109.283 -6.204 0.586 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 15 RMS deviation= 1.087 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.08659 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 15.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 8 CA | 8 C | 9 N | 9 CA ) 171.078 180.000 8.922 2.425 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 174.496 180.000 5.504 0.923 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -170.464 180.000 -9.536 2.770 100.000 0 ( 24 CA | 24 C | 25 N | 25 CA ) -174.625 180.000 -5.375 0.880 100.000 0 ( 28 CA | 28 C | 29 N | 29 CA ) 173.303 180.000 6.697 1.366 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 168.975 180.000 11.025 3.703 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 167.969 180.000 12.031 4.409 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 169.855 180.000 10.145 3.135 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -174.458 180.000 -5.542 0.936 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -172.263 180.000 -7.737 1.823 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -171.759 180.000 -8.241 2.069 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -174.672 180.000 -5.328 0.865 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -172.413 180.000 -7.587 1.754 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 173.567 180.000 6.433 1.261 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) 172.248 180.000 7.752 1.830 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -174.747 180.000 -5.253 0.841 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 174.717 180.000 5.283 0.850 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) -173.194 180.000 -6.806 1.411 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) -170.848 180.000 -9.152 2.551 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -174.316 180.000 -5.684 0.984 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) 174.121 180.000 5.879 1.053 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 21 RMS deviation= 1.493 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.49284 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 21.0000 (real) X-PLOR> X-PLOR> if ($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 4830 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4830 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 178857 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3512.386 grad(E)=2.631 E(BOND)=54.907 E(ANGL)=186.949 | | E(DIHE)=450.339 E(IMPR)=77.519 E(VDW )=-486.440 E(ELEC)=-3824.142 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=23.089 | | 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 | ------------------------------------------------------------------------------- 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 4830 ASSFIL: file /u/volkman/at1g16640/9valid/9a/refined_input/refined_1.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= 4830 current= 0 HEAP: maximum use= 2455065 current use= 822672 X-PLOR: total CPU time= 903.3800 s X-PLOR: entry time at 09:05:51 28-Dec-04 X-PLOR: exit time at 09:20:54 28-Dec-04