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 09:23:12 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_19.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_19.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_19.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_19.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/9/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 01:57:39 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/9/analyzed_input/analyzed_19.pdb" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 6190.78 COOR>REMARK E-NOE_restraints: 24.1295 COOR>REMARK E-CDIH_restraints: 4.90817 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.931175E-02 COOR>REMARK RMS-CDIH_restraints: 0.747973 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 4 12 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:58:06 created by user: COOR>ATOM 1 HA MET 1 2.376 -1.013 -1.462 1.00 0.00 COOR>ATOM 2 CB MET 1 1.182 0.517 -2.377 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 20:32:00 $ X-PLOR>!$RCSfile: waterrefine19.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 51.305000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -2.270000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 28.788000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -13.873000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 12.965000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -20.131000 X-PLOR>evaluate ($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= 1719(MAXA= 36000) NBOND= 1729(MAXB= 36000) NTHETA= 3078(MAXT= 36000) NGRP= 118(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2367(MAXA= 36000) NBOND= 2161(MAXB= 36000) NTHETA= 3294(MAXT= 36000) NGRP= 334(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1719(MAXA= 36000) NBOND= 1729(MAXB= 36000) NTHETA= 3078(MAXT= 36000) NGRP= 118(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2367(MAXA= 36000) NBOND= 2161(MAXB= 36000) NTHETA= 3294(MAXT= 36000) NGRP= 334(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1728(MAXA= 36000) NBOND= 1735(MAXB= 36000) NTHETA= 3081(MAXT= 36000) NGRP= 121(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2376(MAXA= 36000) NBOND= 2167(MAXB= 36000) NTHETA= 3297(MAXT= 36000) NGRP= 337(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1944(MAXA= 36000) NBOND= 1879(MAXB= 36000) NTHETA= 3153(MAXT= 36000) NGRP= 193(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2592(MAXA= 36000) NBOND= 2311(MAXB= 36000) NTHETA= 3369(MAXT= 36000) NGRP= 409(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1947(MAXA= 36000) NBOND= 1881(MAXB= 36000) NTHETA= 3154(MAXT= 36000) NGRP= 194(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2595(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 410(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1947(MAXA= 36000) NBOND= 1881(MAXB= 36000) NTHETA= 3154(MAXT= 36000) NGRP= 194(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2595(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 410(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1947(MAXA= 36000) NBOND= 1881(MAXB= 36000) NTHETA= 3154(MAXT= 36000) NGRP= 194(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2595(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 410(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1947(MAXA= 36000) NBOND= 1881(MAXB= 36000) NTHETA= 3154(MAXT= 36000) NGRP= 194(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2595(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 410(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1947(MAXA= 36000) NBOND= 1881(MAXB= 36000) NTHETA= 3154(MAXT= 36000) NGRP= 194(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2595(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 410(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1947(MAXA= 36000) NBOND= 1881(MAXB= 36000) NTHETA= 3154(MAXT= 36000) NGRP= 194(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2595(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 410(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1947(MAXA= 36000) NBOND= 1881(MAXB= 36000) NTHETA= 3154(MAXT= 36000) NGRP= 194(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2595(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 410(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1959(MAXA= 36000) NBOND= 1889(MAXB= 36000) NTHETA= 3158(MAXT= 36000) NGRP= 198(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2607(MAXA= 36000) NBOND= 2321(MAXB= 36000) NTHETA= 3374(MAXT= 36000) NGRP= 414(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2061(MAXA= 36000) NBOND= 1957(MAXB= 36000) NTHETA= 3192(MAXT= 36000) NGRP= 232(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2709(MAXA= 36000) NBOND= 2389(MAXB= 36000) NTHETA= 3408(MAXT= 36000) NGRP= 448(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2064(MAXA= 36000) NBOND= 1959(MAXB= 36000) NTHETA= 3193(MAXT= 36000) NGRP= 233(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2712(MAXA= 36000) NBOND= 2391(MAXB= 36000) NTHETA= 3409(MAXT= 36000) NGRP= 449(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2235(MAXA= 36000) NBOND= 2073(MAXB= 36000) NTHETA= 3250(MAXT= 36000) NGRP= 290(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2883(MAXA= 36000) NBOND= 2505(MAXB= 36000) NTHETA= 3466(MAXT= 36000) NGRP= 506(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2415(MAXA= 36000) NBOND= 2193(MAXB= 36000) NTHETA= 3310(MAXT= 36000) NGRP= 350(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3063(MAXA= 36000) NBOND= 2625(MAXB= 36000) NTHETA= 3526(MAXT= 36000) NGRP= 566(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2478(MAXA= 36000) NBOND= 2235(MAXB= 36000) NTHETA= 3331(MAXT= 36000) NGRP= 371(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3126(MAXA= 36000) NBOND= 2667(MAXB= 36000) NTHETA= 3547(MAXT= 36000) NGRP= 587(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2628(MAXA= 36000) NBOND= 2335(MAXB= 36000) NTHETA= 3381(MAXT= 36000) NGRP= 421(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3276(MAXA= 36000) NBOND= 2767(MAXB= 36000) NTHETA= 3597(MAXT= 36000) NGRP= 637(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2826(MAXA= 36000) NBOND= 2467(MAXB= 36000) NTHETA= 3447(MAXT= 36000) NGRP= 487(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3474(MAXA= 36000) NBOND= 2899(MAXB= 36000) NTHETA= 3663(MAXT= 36000) NGRP= 703(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2868(MAXA= 36000) NBOND= 2495(MAXB= 36000) NTHETA= 3461(MAXT= 36000) NGRP= 501(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3516(MAXA= 36000) NBOND= 2927(MAXB= 36000) NTHETA= 3677(MAXT= 36000) NGRP= 717(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2877(MAXA= 36000) NBOND= 2501(MAXB= 36000) NTHETA= 3464(MAXT= 36000) NGRP= 504(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3525(MAXA= 36000) NBOND= 2933(MAXB= 36000) NTHETA= 3680(MAXT= 36000) NGRP= 720(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2883(MAXA= 36000) NBOND= 2505(MAXB= 36000) NTHETA= 3466(MAXT= 36000) NGRP= 506(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3531(MAXA= 36000) NBOND= 2937(MAXB= 36000) NTHETA= 3682(MAXT= 36000) NGRP= 722(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2883(MAXA= 36000) NBOND= 2505(MAXB= 36000) NTHETA= 3466(MAXT= 36000) NGRP= 506(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3531(MAXA= 36000) NBOND= 2937(MAXB= 36000) NTHETA= 3682(MAXT= 36000) NGRP= 722(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2964(MAXA= 36000) NBOND= 2559(MAXB= 36000) NTHETA= 3493(MAXT= 36000) NGRP= 533(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3612(MAXA= 36000) NBOND= 2991(MAXB= 36000) NTHETA= 3709(MAXT= 36000) NGRP= 749(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3165(MAXA= 36000) NBOND= 2693(MAXB= 36000) NTHETA= 3560(MAXT= 36000) NGRP= 600(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3813(MAXA= 36000) NBOND= 3125(MAXB= 36000) NTHETA= 3776(MAXT= 36000) NGRP= 816(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3207(MAXA= 36000) NBOND= 2721(MAXB= 36000) NTHETA= 3574(MAXT= 36000) NGRP= 614(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3855(MAXA= 36000) NBOND= 3153(MAXB= 36000) NTHETA= 3790(MAXT= 36000) NGRP= 830(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3375(MAXA= 36000) NBOND= 2833(MAXB= 36000) NTHETA= 3630(MAXT= 36000) NGRP= 670(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4023(MAXA= 36000) NBOND= 3265(MAXB= 36000) NTHETA= 3846(MAXT= 36000) NGRP= 886(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3390(MAXA= 36000) NBOND= 2843(MAXB= 36000) NTHETA= 3635(MAXT= 36000) NGRP= 675(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4038(MAXA= 36000) NBOND= 3275(MAXB= 36000) NTHETA= 3851(MAXT= 36000) NGRP= 891(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3567(MAXA= 36000) NBOND= 2961(MAXB= 36000) NTHETA= 3694(MAXT= 36000) NGRP= 734(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4215(MAXA= 36000) NBOND= 3393(MAXB= 36000) NTHETA= 3910(MAXT= 36000) NGRP= 950(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3741(MAXA= 36000) NBOND= 3077(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 792(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4389(MAXA= 36000) NBOND= 3509(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 1008(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3924(MAXA= 36000) NBOND= 3199(MAXB= 36000) NTHETA= 3813(MAXT= 36000) NGRP= 853(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4572(MAXA= 36000) NBOND= 3631(MAXB= 36000) NTHETA= 4029(MAXT= 36000) NGRP= 1069(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4041(MAXA= 36000) NBOND= 3277(MAXB= 36000) NTHETA= 3852(MAXT= 36000) NGRP= 892(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4689(MAXA= 36000) NBOND= 3709(MAXB= 36000) NTHETA= 4068(MAXT= 36000) NGRP= 1108(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4053(MAXA= 36000) NBOND= 3285(MAXB= 36000) NTHETA= 3856(MAXT= 36000) NGRP= 896(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4701(MAXA= 36000) NBOND= 3717(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1112(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4059(MAXA= 36000) NBOND= 3289(MAXB= 36000) NTHETA= 3858(MAXT= 36000) NGRP= 898(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4059(MAXA= 36000) NBOND= 3289(MAXB= 36000) NTHETA= 3858(MAXT= 36000) NGRP= 898(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4098(MAXA= 36000) NBOND= 3315(MAXB= 36000) NTHETA= 3871(MAXT= 36000) NGRP= 911(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4746(MAXA= 36000) NBOND= 3747(MAXB= 36000) NTHETA= 4087(MAXT= 36000) NGRP= 1127(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4266(MAXA= 36000) NBOND= 3427(MAXB= 36000) NTHETA= 3927(MAXT= 36000) NGRP= 967(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4914(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1183(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4272(MAXA= 36000) NBOND= 3431(MAXB= 36000) NTHETA= 3929(MAXT= 36000) NGRP= 969(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4920(MAXA= 36000) NBOND= 3863(MAXB= 36000) NTHETA= 4145(MAXT= 36000) NGRP= 1185(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4383(MAXA= 36000) NBOND= 3505(MAXB= 36000) NTHETA= 3966(MAXT= 36000) NGRP= 1006(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5031(MAXA= 36000) NBOND= 3937(MAXB= 36000) NTHETA= 4182(MAXT= 36000) NGRP= 1222(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4599(MAXA= 36000) NBOND= 3649(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5247(MAXA= 36000) NBOND= 4081(MAXB= 36000) NTHETA= 4254(MAXT= 36000) NGRP= 1294(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4638(MAXA= 36000) NBOND= 3675(MAXB= 36000) NTHETA= 4051(MAXT= 36000) NGRP= 1091(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5286(MAXA= 36000) NBOND= 4107(MAXB= 36000) NTHETA= 4267(MAXT= 36000) NGRP= 1307(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4695(MAXA= 36000) NBOND= 3713(MAXB= 36000) NTHETA= 4070(MAXT= 36000) NGRP= 1110(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5343(MAXA= 36000) NBOND= 4145(MAXB= 36000) NTHETA= 4286(MAXT= 36000) NGRP= 1326(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5439(MAXA= 36000) NBOND= 4209(MAXB= 36000) NTHETA= 4318(MAXT= 36000) NGRP= 1358(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5445(MAXA= 36000) NBOND= 4213(MAXB= 36000) NTHETA= 4320(MAXT= 36000) NGRP= 1360(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5445(MAXA= 36000) NBOND= 4213(MAXB= 36000) NTHETA= 4320(MAXT= 36000) NGRP= 1360(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5445(MAXA= 36000) NBOND= 4213(MAXB= 36000) NTHETA= 4320(MAXT= 36000) NGRP= 1360(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(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= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(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 4797 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/9/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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 11 and name HN ) (resid 11 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.050 SELRPN: 2 atoms have been selected out of 4797 SELRPN: 1 atoms have been selected out of 4797 NOE>assign (resid 7 and name HN ) (resid 86 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 NOE>assign (resid 7 and name HN ) (resid 88 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 3 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 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 4797 SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN: 2 atoms have been selected out of 4797 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/9/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4797 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 4797 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4797 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4797 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4797 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3120 atoms have been selected out of 4797 SELRPN: 3120 atoms have been selected out of 4797 SELRPN: 3120 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4797 SELRPN: 1677 atoms have been selected out of 4797 SELRPN: 1677 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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 4797 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9360 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12517 exclusions, 4287 interactions(1-4) and 8230 GB exclusions NBONDS: found 457140 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8067.054 grad(E)=21.800 E(BOND)=584.522 E(ANGL)=154.035 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=857.155 E(ELEC)=-10448.022 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8154.031 grad(E)=20.998 E(BOND)=589.853 E(ANGL)=161.708 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=848.342 E(ELEC)=-10539.190 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8259.786 grad(E)=20.818 E(BOND)=664.336 E(ANGL)=266.959 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=824.293 E(ELEC)=-10800.631 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8405.653 grad(E)=20.263 E(BOND)=772.919 E(ANGL)=200.705 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=805.395 E(ELEC)=-10969.929 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8467.822 grad(E)=20.450 E(BOND)=973.573 E(ANGL)=161.272 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=784.995 E(ELEC)=-11172.919 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8682.567 grad(E)=20.253 E(BOND)=1010.148 E(ANGL)=163.619 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=788.232 E(ELEC)=-11429.823 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8826.258 grad(E)=21.262 E(BOND)=1304.075 E(ANGL)=184.856 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=808.902 E(ELEC)=-11909.347 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9167.050 grad(E)=22.791 E(BOND)=1179.669 E(ANGL)=244.888 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=865.004 E(ELEC)=-12241.869 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-9168.176 grad(E)=22.502 E(BOND)=1179.118 E(ANGL)=231.299 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=860.397 E(ELEC)=-12224.247 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9515.800 grad(E)=21.648 E(BOND)=1160.674 E(ANGL)=231.448 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=910.982 E(ELEC)=-12604.161 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9519.340 grad(E)=21.347 E(BOND)=1151.252 E(ANGL)=211.304 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=904.252 E(ELEC)=-12571.406 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9675.008 grad(E)=20.545 E(BOND)=918.227 E(ANGL)=192.542 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=895.799 E(ELEC)=-12466.832 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-9677.673 grad(E)=20.332 E(BOND)=937.126 E(ANGL)=182.350 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=896.543 E(ELEC)=-12478.949 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-9750.709 grad(E)=20.020 E(BOND)=848.659 E(ANGL)=164.437 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=896.238 E(ELEC)=-12445.300 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-9763.271 grad(E)=20.180 E(BOND)=810.271 E(ANGL)=169.210 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=896.370 E(ELEC)=-12424.379 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9814.666 grad(E)=20.308 E(BOND)=752.690 E(ANGL)=233.516 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=888.053 E(ELEC)=-12474.181 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9815.951 grad(E)=20.177 E(BOND)=759.013 E(ANGL)=218.198 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=889.046 E(ELEC)=-12467.465 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9897.597 grad(E)=20.094 E(BOND)=720.027 E(ANGL)=212.453 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=885.583 E(ELEC)=-12500.918 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-9963.942 grad(E)=20.551 E(BOND)=722.265 E(ANGL)=209.991 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=885.163 E(ELEC)=-12566.619 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457361 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10139.134 grad(E)=20.699 E(BOND)=829.958 E(ANGL)=187.788 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=862.548 E(ELEC)=-12804.684 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10145.642 grad(E)=21.009 E(BOND)=870.506 E(ANGL)=199.177 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=859.931 E(ELEC)=-12860.512 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10225.142 grad(E)=20.778 E(BOND)=1164.216 E(ANGL)=200.688 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=827.135 E(ELEC)=-13202.439 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10263.109 grad(E)=20.068 E(BOND)=1026.692 E(ANGL)=167.627 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=836.534 E(ELEC)=-13079.219 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10303.494 grad(E)=19.962 E(BOND)=971.567 E(ANGL)=165.813 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=833.834 E(ELEC)=-13059.966 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-10335.199 grad(E)=20.161 E(BOND)=902.248 E(ANGL)=170.756 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=829.307 E(ELEC)=-13022.767 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10377.922 grad(E)=20.675 E(BOND)=854.633 E(ANGL)=224.174 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=839.716 E(ELEC)=-13081.701 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-10387.280 grad(E)=20.215 E(BOND)=863.883 E(ANGL)=192.072 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=835.960 E(ELEC)=-13064.452 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10456.590 grad(E)=20.192 E(BOND)=837.231 E(ANGL)=202.347 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=855.976 E(ELEC)=-13137.400 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-10465.497 grad(E)=20.380 E(BOND)=840.868 E(ANGL)=215.114 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=869.734 E(ELEC)=-13176.469 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-10503.204 grad(E)=20.548 E(BOND)=803.663 E(ANGL)=186.211 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=884.594 E(ELEC)=-13162.928 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-10516.198 grad(E)=20.056 E(BOND)=812.251 E(ANGL)=174.601 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=879.146 E(ELEC)=-13167.453 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10557.383 grad(E)=19.970 E(BOND)=820.238 E(ANGL)=171.037 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=884.634 E(ELEC)=-13218.549 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0015 ----------------------- | Etotal =-10630.113 grad(E)=20.445 E(BOND)=924.155 E(ANGL)=197.529 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=918.858 E(ELEC)=-13455.911 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-10633.393 grad(E)=20.225 E(BOND)=898.751 E(ANGL)=185.930 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=911.960 E(ELEC)=-13415.291 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0009 ----------------------- | Etotal =-10704.229 grad(E)=20.764 E(BOND)=1010.434 E(ANGL)=204.854 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=941.066 E(ELEC)=-13645.840 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0002 ----------------------- | Etotal =-10710.881 grad(E)=20.351 E(BOND)=974.700 E(ANGL)=187.717 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=932.412 E(ELEC)=-13590.966 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-10829.375 grad(E)=20.062 E(BOND)=949.091 E(ANGL)=178.405 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=975.261 E(ELEC)=-13717.389 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457960 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-10839.321 grad(E)=20.342 E(BOND)=957.665 E(ANGL)=193.523 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=998.931 E(ELEC)=-13774.698 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0008 ----------------------- | Etotal =-10901.840 grad(E)=20.246 E(BOND)=889.466 E(ANGL)=185.795 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=1065.153 E(ELEC)=-13827.510 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0002 ----------------------- | Etotal =-10911.970 grad(E)=20.035 E(BOND)=895.936 E(ANGL)=176.292 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=1043.300 E(ELEC)=-13812.755 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | 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 | ------------------------------------------------------------------------------- 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 4797 X-PLOR> vector do (refx=x) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refy=y) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refz=z) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1889 atoms have been selected out of 4797 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4797 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4797 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4797 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4797 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4797 SELRPN: 0 atoms have been selected out of 4797 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14391 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12517 exclusions, 4287 interactions(1-4) and 8230 GB exclusions NBONDS: found 458030 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 =-10911.970 grad(E)=20.035 E(BOND)=895.936 E(ANGL)=176.292 | | E(DIHE)=693.074 E(IMPR)=63.145 E(VDW )=1043.300 E(ELEC)=-13812.755 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=24.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10931.843 grad(E)=19.711 E(BOND)=878.590 E(ANGL)=175.461 | | E(DIHE)=693.042 E(IMPR)=62.954 E(VDW )=1042.043 E(ELEC)=-13812.885 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=24.093 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11096.086 grad(E)=16.832 E(BOND)=736.036 E(ANGL)=168.750 | | E(DIHE)=692.752 E(IMPR)=61.320 E(VDW )=1030.868 E(ELEC)=-13814.052 | | E(HARM)=0.048 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=23.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11528.477 grad(E)=7.633 E(BOND)=391.687 E(ANGL)=157.415 | | E(DIHE)=690.925 E(IMPR)=54.523 E(VDW )=971.123 E(ELEC)=-13820.545 | | E(HARM)=1.831 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=21.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11656.320 grad(E)=4.705 E(BOND)=322.927 E(ANGL)=156.274 | | E(DIHE)=689.640 E(IMPR)=49.335 E(VDW )=930.011 E(ELEC)=-13828.812 | | E(HARM)=2.405 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=19.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-11685.931 grad(E)=5.937 E(BOND)=327.873 E(ANGL)=161.628 | | E(DIHE)=688.682 E(IMPR)=46.392 E(VDW )=901.091 E(ELEC)=-13835.063 | | E(HARM)=3.259 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=18.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-11828.710 grad(E)=4.309 E(BOND)=293.153 E(ANGL)=152.248 | | E(DIHE)=686.734 E(IMPR)=46.919 E(VDW )=831.578 E(ELEC)=-13861.500 | | E(HARM)=5.684 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=14.664 | | 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= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-11875.369 grad(E)=6.572 E(BOND)=318.958 E(ANGL)=159.177 | | E(DIHE)=684.985 E(IMPR)=49.846 E(VDW )=774.738 E(ELEC)=-13887.130 | | E(HARM)=9.712 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=11.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-12031.892 grad(E)=6.319 E(BOND)=310.505 E(ANGL)=190.533 | | E(DIHE)=679.190 E(IMPR)=61.945 E(VDW )=664.129 E(ELEC)=-13974.654 | | E(HARM)=25.091 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=5.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-12037.083 grad(E)=5.267 E(BOND)=292.596 E(ANGL)=180.675 | | E(DIHE)=679.999 E(IMPR)=59.539 E(VDW )=678.136 E(ELEC)=-13961.522 | | E(HARM)=22.123 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=6.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-12127.710 grad(E)=5.472 E(BOND)=289.883 E(ANGL)=187.097 | | E(DIHE)=677.236 E(IMPR)=66.362 E(VDW )=639.877 E(ELEC)=-14030.281 | | E(HARM)=33.085 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=4.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12127.773 grad(E)=5.352 E(BOND)=288.204 E(ANGL)=186.517 | | E(DIHE)=677.304 E(IMPR)=66.160 E(VDW )=640.752 E(ELEC)=-14028.524 | | E(HARM)=32.756 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=4.909 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-12227.377 grad(E)=4.561 E(BOND)=300.765 E(ANGL)=190.070 | | E(DIHE)=675.041 E(IMPR)=71.410 E(VDW )=614.601 E(ELEC)=-14131.653 | | E(HARM)=45.692 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=4.197 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-12230.536 grad(E)=5.100 E(BOND)=317.314 E(ANGL)=193.182 | | E(DIHE)=674.586 E(IMPR)=72.744 E(VDW )=609.788 E(ELEC)=-14153.550 | | E(HARM)=48.893 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=4.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-12284.520 grad(E)=6.190 E(BOND)=369.776 E(ANGL)=192.969 | | E(DIHE)=671.728 E(IMPR)=78.345 E(VDW )=583.761 E(ELEC)=-14251.240 | | E(HARM)=64.490 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=3.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0002 ----------------------- | Etotal =-12299.987 grad(E)=3.916 E(BOND)=325.500 E(ANGL)=189.037 | | E(DIHE)=672.660 E(IMPR)=76.314 E(VDW )=591.554 E(ELEC)=-14219.910 | | E(HARM)=59.064 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=3.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-12359.709 grad(E)=2.980 E(BOND)=327.061 E(ANGL)=185.253 | | E(DIHE)=671.079 E(IMPR)=78.588 E(VDW )=578.078 E(ELEC)=-14274.656 | | E(HARM)=69.529 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=3.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-12376.467 grad(E)=4.327 E(BOND)=353.561 E(ANGL)=188.621 | | E(DIHE)=669.736 E(IMPR)=81.195 E(VDW )=567.666 E(ELEC)=-14322.802 | | E(HARM)=80.041 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=3.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12449.198 grad(E)=4.147 E(BOND)=346.102 E(ANGL)=192.346 | | E(DIHE)=667.371 E(IMPR)=87.285 E(VDW )=548.485 E(ELEC)=-14401.241 | | E(HARM)=103.378 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=4.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12449.368 grad(E)=3.951 E(BOND)=343.937 E(ANGL)=191.521 | | E(DIHE)=667.476 E(IMPR)=86.951 E(VDW )=549.249 E(ELEC)=-14397.649 | | E(HARM)=102.189 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=4.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-12511.934 grad(E)=3.305 E(BOND)=312.861 E(ANGL)=205.490 | | E(DIHE)=665.558 E(IMPR)=89.431 E(VDW )=538.985 E(ELEC)=-14458.415 | | E(HARM)=126.505 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=5.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12512.054 grad(E)=3.449 E(BOND)=313.348 E(ANGL)=206.636 | | E(DIHE)=665.473 E(IMPR)=89.597 E(VDW )=538.624 E(ELEC)=-14461.166 | | E(HARM)=127.722 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=5.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-12550.822 grad(E)=3.727 E(BOND)=282.397 E(ANGL)=207.937 | | E(DIHE)=664.403 E(IMPR)=92.026 E(VDW )=536.677 E(ELEC)=-14489.898 | | E(HARM)=147.900 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=5.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-12552.442 grad(E)=3.040 E(BOND)=281.273 E(ANGL)=206.567 | | E(DIHE)=664.581 E(IMPR)=91.512 E(VDW )=536.793 E(ELEC)=-14485.151 | | E(HARM)=144.322 E(CDIH)=2.029 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-12595.783 grad(E)=2.336 E(BOND)=265.671 E(ANGL)=197.422 | | E(DIHE)=664.096 E(IMPR)=90.171 E(VDW )=535.218 E(ELEC)=-14510.572 | | E(HARM)=154.391 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=6.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0003 ----------------------- | Etotal =-12601.988 grad(E)=3.249 E(BOND)=269.126 E(ANGL)=196.138 | | E(DIHE)=663.868 E(IMPR)=89.692 E(VDW )=534.853 E(ELEC)=-14524.393 | | E(HARM)=160.405 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=6.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0007 ----------------------- | Etotal =-12650.161 grad(E)=3.516 E(BOND)=295.699 E(ANGL)=203.046 | | E(DIHE)=662.725 E(IMPR)=89.159 E(VDW )=532.963 E(ELEC)=-14629.787 | | E(HARM)=187.004 E(CDIH)=1.830 E(NCS )=0.000 E(NOE )=7.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12650.225 grad(E)=3.400 E(BOND)=293.592 E(ANGL)=202.417 | | E(DIHE)=662.762 E(IMPR)=89.154 E(VDW )=532.963 E(ELEC)=-14626.088 | | E(HARM)=185.997 E(CDIH)=1.815 E(NCS )=0.000 E(NOE )=7.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12688.193 grad(E)=3.396 E(BOND)=315.667 E(ANGL)=195.562 | | E(DIHE)=660.843 E(IMPR)=88.421 E(VDW )=534.977 E(ELEC)=-14707.439 | | E(HARM)=214.028 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=7.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-12689.870 grad(E)=2.792 E(BOND)=306.366 E(ANGL)=194.848 | | E(DIHE)=661.161 E(IMPR)=88.458 E(VDW )=534.373 E(ELEC)=-14693.538 | | E(HARM)=208.938 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=7.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12723.222 grad(E)=2.464 E(BOND)=314.248 E(ANGL)=192.190 | | E(DIHE)=660.493 E(IMPR)=87.124 E(VDW )=538.149 E(ELEC)=-14746.866 | | E(HARM)=222.409 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=7.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-12724.760 grad(E)=3.028 E(BOND)=321.976 E(ANGL)=192.515 | | E(DIHE)=660.320 E(IMPR)=86.859 E(VDW )=539.320 E(ELEC)=-14761.048 | | E(HARM)=226.207 E(CDIH)=1.122 E(NCS )=0.000 E(NOE )=7.969 | | 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= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-12757.131 grad(E)=3.127 E(BOND)=340.074 E(ANGL)=199.587 | | E(DIHE)=658.623 E(IMPR)=86.069 E(VDW )=545.916 E(ELEC)=-14844.042 | | E(HARM)=246.940 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=8.110 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-12757.308 grad(E)=2.921 E(BOND)=337.061 E(ANGL)=198.700 | | E(DIHE)=658.734 E(IMPR)=86.086 E(VDW )=545.403 E(ELEC)=-14838.340 | | E(HARM)=245.434 E(CDIH)=1.519 E(NCS )=0.000 E(NOE )=8.094 | | 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= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-12791.782 grad(E)=2.511 E(BOND)=327.925 E(ANGL)=197.610 | | E(DIHE)=656.811 E(IMPR)=85.400 E(VDW )=548.784 E(ELEC)=-14882.653 | | E(HARM)=264.648 E(CDIH)=1.571 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-12792.754 grad(E)=2.903 E(BOND)=330.268 E(ANGL)=198.548 | | E(DIHE)=656.447 E(IMPR)=85.357 E(VDW )=549.614 E(ELEC)=-14891.462 | | E(HARM)=268.710 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=8.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12822.295 grad(E)=3.104 E(BOND)=323.326 E(ANGL)=207.798 | | E(DIHE)=654.745 E(IMPR)=86.745 E(VDW )=553.472 E(ELEC)=-14952.773 | | E(HARM)=294.542 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=8.262 | | 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= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-12822.799 grad(E)=2.767 E(BOND)=321.259 E(ANGL)=206.078 | | E(DIHE)=654.934 E(IMPR)=86.531 E(VDW )=552.936 E(ELEC)=-14945.739 | | E(HARM)=291.427 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=8.231 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-12847.951 grad(E)=2.510 E(BOND)=318.394 E(ANGL)=219.138 | | E(DIHE)=652.402 E(IMPR)=88.023 E(VDW )=555.575 E(ELEC)=-15007.419 | | E(HARM)=316.252 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=8.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-12847.973 grad(E)=2.563 E(BOND)=318.842 E(ANGL)=219.665 | | E(DIHE)=652.326 E(IMPR)=88.079 E(VDW )=555.678 E(ELEC)=-15009.298 | | E(HARM)=317.042 E(CDIH)=1.414 E(NCS )=0.000 E(NOE )=8.280 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14391 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13165.015 grad(E)=2.534 E(BOND)=318.842 E(ANGL)=219.665 | | E(DIHE)=652.326 E(IMPR)=88.079 E(VDW )=555.678 E(ELEC)=-15009.298 | | E(HARM)=0.000 E(CDIH)=1.414 E(NCS )=0.000 E(NOE )=8.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13173.553 grad(E)=1.897 E(BOND)=310.695 E(ANGL)=216.182 | | E(DIHE)=652.160 E(IMPR)=87.826 E(VDW )=555.210 E(ELEC)=-15005.112 | | E(HARM)=0.007 E(CDIH)=1.298 E(NCS )=0.000 E(NOE )=8.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-13182.124 grad(E)=2.107 E(BOND)=300.676 E(ANGL)=209.907 | | E(DIHE)=651.761 E(IMPR)=87.252 E(VDW )=554.138 E(ELEC)=-14994.977 | | E(HARM)=0.082 E(CDIH)=1.088 E(NCS )=0.000 E(NOE )=7.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-13199.332 grad(E)=1.531 E(BOND)=294.157 E(ANGL)=206.961 | | E(DIHE)=651.336 E(IMPR)=86.651 E(VDW )=553.187 E(ELEC)=-15000.547 | | E(HARM)=0.239 E(CDIH)=1.116 E(NCS )=0.000 E(NOE )=7.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-13203.864 grad(E)=2.185 E(BOND)=295.983 E(ANGL)=206.417 | | E(DIHE)=651.004 E(IMPR)=86.246 E(VDW )=552.488 E(ELEC)=-15005.225 | | E(HARM)=0.487 E(CDIH)=1.463 E(NCS )=0.000 E(NOE )=7.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13224.365 grad(E)=2.546 E(BOND)=298.603 E(ANGL)=207.717 | | E(DIHE)=650.385 E(IMPR)=85.428 E(VDW )=551.607 E(ELEC)=-15028.311 | | E(HARM)=1.442 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=6.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-13224.431 grad(E)=2.406 E(BOND)=297.626 E(ANGL)=207.388 | | E(DIHE)=650.414 E(IMPR)=85.457 E(VDW )=551.640 E(ELEC)=-15027.069 | | E(HARM)=1.372 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=6.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13250.030 grad(E)=2.021 E(BOND)=293.342 E(ANGL)=201.469 | | E(DIHE)=649.477 E(IMPR)=84.906 E(VDW )=550.565 E(ELEC)=-15041.299 | | E(HARM)=2.918 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=6.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-13251.655 grad(E)=2.557 E(BOND)=296.242 E(ANGL)=201.336 | | E(DIHE)=649.199 E(IMPR)=84.864 E(VDW )=550.354 E(ELEC)=-15045.883 | | E(HARM)=3.592 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=6.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13278.617 grad(E)=2.598 E(BOND)=309.132 E(ANGL)=204.893 | | E(DIHE)=648.051 E(IMPR)=84.985 E(VDW )=553.131 E(ELEC)=-15093.869 | | E(HARM)=7.108 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=6.122 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13278.621 grad(E)=2.566 E(BOND)=308.723 E(ANGL)=204.792 | | E(DIHE)=648.064 E(IMPR)=84.979 E(VDW )=553.089 E(ELEC)=-15093.277 | | E(HARM)=7.055 E(CDIH)=1.828 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13309.734 grad(E)=2.616 E(BOND)=320.593 E(ANGL)=206.513 | | E(DIHE)=647.138 E(IMPR)=84.818 E(VDW )=558.983 E(ELEC)=-15147.098 | | E(HARM)=11.719 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=5.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13310.505 grad(E)=3.048 E(BOND)=326.494 E(ANGL)=207.579 | | E(DIHE)=646.970 E(IMPR)=84.832 E(VDW )=560.178 E(ELEC)=-15156.987 | | E(HARM)=12.753 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=5.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13348.631 grad(E)=2.349 E(BOND)=321.349 E(ANGL)=200.687 | | E(DIHE)=645.186 E(IMPR)=84.516 E(VDW )=568.798 E(ELEC)=-15197.344 | | E(HARM)=20.421 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=5.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13350.225 grad(E)=2.816 E(BOND)=325.630 E(ANGL)=200.632 | | E(DIHE)=644.759 E(IMPR)=84.499 E(VDW )=571.166 E(ELEC)=-15207.508 | | E(HARM)=22.722 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=5.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13377.939 grad(E)=2.840 E(BOND)=333.713 E(ANGL)=202.251 | | E(DIHE)=643.330 E(IMPR)=84.012 E(VDW )=580.139 E(ELEC)=-15262.349 | | E(HARM)=33.094 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=5.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13378.731 grad(E)=2.422 E(BOND)=329.122 E(ANGL)=201.067 | | E(DIHE)=643.519 E(IMPR)=84.042 E(VDW )=578.767 E(ELEC)=-15254.497 | | E(HARM)=31.446 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=5.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13401.544 grad(E)=2.278 E(BOND)=324.584 E(ANGL)=204.241 | | E(DIHE)=642.880 E(IMPR)=83.522 E(VDW )=581.952 E(ELEC)=-15284.606 | | E(HARM)=38.107 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=5.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-13401.851 grad(E)=2.532 E(BOND)=325.947 E(ANGL)=205.133 | | E(DIHE)=642.804 E(IMPR)=83.502 E(VDW )=582.410 E(ELEC)=-15288.529 | | E(HARM)=39.052 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=5.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-13428.933 grad(E)=2.273 E(BOND)=308.511 E(ANGL)=203.080 | | E(DIHE)=642.010 E(IMPR)=83.249 E(VDW )=586.933 E(ELEC)=-15307.753 | | E(HARM)=47.185 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=5.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13429.783 grad(E)=2.654 E(BOND)=308.058 E(ANGL)=203.707 | | E(DIHE)=641.859 E(IMPR)=83.330 E(VDW )=587.976 E(ELEC)=-15311.835 | | E(HARM)=49.076 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=5.710 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13454.079 grad(E)=2.773 E(BOND)=299.491 E(ANGL)=211.765 | | E(DIHE)=641.161 E(IMPR)=84.247 E(VDW )=597.732 E(ELEC)=-15356.566 | | E(HARM)=60.035 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=5.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-13454.513 grad(E)=2.463 E(BOND)=298.216 E(ANGL)=210.101 | | E(DIHE)=641.237 E(IMPR)=84.069 E(VDW )=596.538 E(ELEC)=-15351.306 | | E(HARM)=58.648 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=5.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-13477.700 grad(E)=2.208 E(BOND)=299.788 E(ANGL)=210.916 | | E(DIHE)=640.692 E(IMPR)=84.801 E(VDW )=604.749 E(ELEC)=-15392.907 | | E(HARM)=66.699 E(CDIH)=1.564 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-13478.040 grad(E)=2.448 E(BOND)=302.108 E(ANGL)=211.526 | | E(DIHE)=640.618 E(IMPR)=84.948 E(VDW )=605.920 E(ELEC)=-15398.618 | | E(HARM)=67.886 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=6.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13501.395 grad(E)=2.682 E(BOND)=314.968 E(ANGL)=204.443 | | E(DIHE)=639.370 E(IMPR)=85.425 E(VDW )=614.210 E(ELEC)=-15444.783 | | E(HARM)=76.966 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=6.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13501.400 grad(E)=2.717 E(BOND)=315.397 E(ANGL)=204.407 | | E(DIHE)=639.352 E(IMPR)=85.436 E(VDW )=614.336 E(ELEC)=-15445.454 | | E(HARM)=77.107 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=6.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13532.361 grad(E)=2.083 E(BOND)=330.380 E(ANGL)=202.944 | | E(DIHE)=637.876 E(IMPR)=85.403 E(VDW )=621.895 E(ELEC)=-15505.825 | | E(HARM)=86.469 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=6.879 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-13535.838 grad(E)=2.685 E(BOND)=344.699 E(ANGL)=204.908 | | E(DIHE)=637.203 E(IMPR)=85.545 E(VDW )=625.762 E(ELEC)=-15534.206 | | E(HARM)=91.306 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=7.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-13558.558 grad(E)=3.289 E(BOND)=360.676 E(ANGL)=207.851 | | E(DIHE)=635.551 E(IMPR)=84.897 E(VDW )=637.860 E(ELEC)=-15601.526 | | E(HARM)=106.316 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=8.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-13561.292 grad(E)=2.444 E(BOND)=350.652 E(ANGL)=205.510 | | E(DIHE)=635.946 E(IMPR)=84.937 E(VDW )=634.643 E(ELEC)=-15584.834 | | E(HARM)=102.345 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=7.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13583.117 grad(E)=2.224 E(BOND)=336.684 E(ANGL)=205.425 | | E(DIHE)=634.504 E(IMPR)=84.450 E(VDW )=640.254 E(ELEC)=-15605.808 | | E(HARM)=111.681 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=8.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13583.172 grad(E)=2.327 E(BOND)=336.768 E(ANGL)=205.614 | | E(DIHE)=634.428 E(IMPR)=84.442 E(VDW )=640.577 E(ELEC)=-15606.926 | | E(HARM)=112.209 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=8.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13603.606 grad(E)=2.184 E(BOND)=319.824 E(ANGL)=212.792 | | E(DIHE)=632.774 E(IMPR)=84.418 E(VDW )=645.643 E(ELEC)=-15630.289 | | E(HARM)=121.184 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=8.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-13603.648 grad(E)=2.272 E(BOND)=319.691 E(ANGL)=213.310 | | E(DIHE)=632.696 E(IMPR)=84.435 E(VDW )=645.903 E(ELEC)=-15631.394 | | E(HARM)=121.634 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=8.551 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13622.411 grad(E)=2.262 E(BOND)=303.124 E(ANGL)=218.079 | | E(DIHE)=631.083 E(IMPR)=85.179 E(VDW )=650.790 E(ELEC)=-15651.321 | | E(HARM)=130.400 E(CDIH)=1.582 E(NCS )=0.000 E(NOE )=8.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-13622.434 grad(E)=2.195 E(BOND)=303.225 E(ANGL)=217.790 | | E(DIHE)=631.135 E(IMPR)=85.143 E(VDW )=650.613 E(ELEC)=-15650.659 | | E(HARM)=130.091 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=8.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-13639.640 grad(E)=2.117 E(BOND)=302.661 E(ANGL)=221.450 | | E(DIHE)=629.473 E(IMPR)=86.561 E(VDW )=651.544 E(ELEC)=-15679.366 | | E(HARM)=137.498 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=8.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-13639.641 grad(E)=2.130 E(BOND)=302.749 E(ANGL)=221.502 | | E(DIHE)=629.461 E(IMPR)=86.573 E(VDW )=651.554 E(ELEC)=-15679.580 | | E(HARM)=137.556 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=8.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13656.882 grad(E)=2.048 E(BOND)=318.842 E(ANGL)=228.763 | | E(DIHE)=628.009 E(IMPR)=88.113 E(VDW )=650.704 E(ELEC)=-15725.999 | | E(HARM)=144.188 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=8.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4797 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4797 atoms have been selected out of 4797 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1889 atoms have been selected out of 4797 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.12392 7.11559 -5.01548 velocity [A/ps] : 0.00696 -0.00949 -0.01323 ang. mom. [amu A/ps] : -42412.71996 -23757.74867-109289.21055 kin. ener. [Kcal/mol] : 0.08983 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.12392 7.11559 -5.01548 velocity [A/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)=-12412.154 E(kin)=1388.915 temperature=97.135 | | Etotal =-13801.069 grad(E)=2.155 E(BOND)=318.842 E(ANGL)=228.763 | | E(DIHE)=628.009 E(IMPR)=88.113 E(VDW )=650.704 E(ELEC)=-15725.999 | | E(HARM)=0.000 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=8.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11064.661 E(kin)=1271.374 temperature=88.915 | | Etotal =-12336.034 grad(E)=16.261 E(BOND)=751.604 E(ANGL)=567.866 | | E(DIHE)=618.995 E(IMPR)=116.668 E(VDW )=632.433 E(ELEC)=-15516.968 | | E(HARM)=482.144 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=9.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11567.290 E(kin)=1213.094 temperature=84.839 | | Etotal =-12780.384 grad(E)=13.470 E(BOND)=590.558 E(ANGL)=455.584 | | E(DIHE)=624.857 E(IMPR)=100.594 E(VDW )=681.060 E(ELEC)=-15610.597 | | E(HARM)=364.780 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=9.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=425.051 E(kin)=144.704 temperature=10.120 | | Etotal =343.521 grad(E)=2.328 E(BOND)=74.784 E(ANGL)=73.996 | | E(DIHE)=3.755 E(IMPR)=8.529 E(VDW )=30.318 E(ELEC)=89.833 | | E(HARM)=164.949 E(CDIH)=0.884 E(NCS )=0.000 E(NOE )=0.811 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 460306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11240.306 E(kin)=1436.109 temperature=100.435 | | Etotal =-12676.414 grad(E)=15.701 E(BOND)=625.138 E(ANGL)=551.295 | | E(DIHE)=617.506 E(IMPR)=110.026 E(VDW )=724.377 E(ELEC)=-15774.158 | | E(HARM)=450.898 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=14.930 | | 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)=-11125.062 E(kin)=1464.992 temperature=102.455 | | Etotal =-12590.054 grad(E)=14.738 E(BOND)=632.343 E(ANGL)=520.920 | | E(DIHE)=616.970 E(IMPR)=114.969 E(VDW )=664.076 E(ELEC)=-15642.216 | | E(HARM)=487.723 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=11.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.786 E(kin)=96.613 temperature=6.757 | | Etotal =115.616 grad(E)=1.513 E(BOND)=71.537 E(ANGL)=49.822 | | E(DIHE)=1.265 E(IMPR)=1.703 E(VDW )=32.702 E(ELEC)=91.478 | | E(HARM)=22.883 E(CDIH)=1.293 E(NCS )=0.000 E(NOE )=1.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11346.176 E(kin)=1339.043 temperature=93.647 | | Etotal =-12685.219 grad(E)=14.104 E(BOND)=611.451 E(ANGL)=488.252 | | E(DIHE)=620.913 E(IMPR)=107.781 E(VDW )=672.568 E(ELEC)=-15626.406 | | E(HARM)=426.252 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=10.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=375.679 E(kin)=176.068 temperature=12.313 | | Etotal =273.392 grad(E)=2.063 E(BOND)=76.103 E(ANGL)=71.035 | | E(DIHE)=4.838 E(IMPR)=9.460 E(VDW )=32.656 E(ELEC)=92.027 | | E(HARM)=132.833 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=1.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11288.698 E(kin)=1491.237 temperature=104.291 | | Etotal =-12779.935 grad(E)=13.571 E(BOND)=587.672 E(ANGL)=449.433 | | E(DIHE)=629.845 E(IMPR)=107.883 E(VDW )=669.661 E(ELEC)=-15676.598 | | E(HARM)=436.902 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=12.983 | | 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)=-11276.531 E(kin)=1439.526 temperature=100.674 | | Etotal =-12716.056 grad(E)=14.272 E(BOND)=613.943 E(ANGL)=483.782 | | E(DIHE)=623.418 E(IMPR)=106.821 E(VDW )=698.555 E(ELEC)=-15689.480 | | E(HARM)=431.513 E(CDIH)=3.429 E(NCS )=0.000 E(NOE )=11.962 | | 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)=21.399 E(kin)=79.677 temperature=5.572 | | Etotal =77.721 grad(E)=1.254 E(BOND)=59.568 E(ANGL)=34.117 | | E(DIHE)=3.932 E(IMPR)=1.175 E(VDW )=13.366 E(ELEC)=27.321 | | E(HARM)=10.586 E(CDIH)=0.974 E(NCS )=0.000 E(NOE )=2.031 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11322.961 E(kin)=1372.537 temperature=95.989 | | Etotal =-12695.498 grad(E)=14.160 E(BOND)=612.281 E(ANGL)=486.762 | | E(DIHE)=621.748 E(IMPR)=107.461 E(VDW )=681.230 E(ELEC)=-15647.431 | | E(HARM)=428.005 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=11.046 | | 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 150 steps ----------------------- | E(kin)+E(total)=308.740 E(kin)=158.198 temperature=11.064 | | Etotal =228.153 grad(E)=1.835 E(BOND)=71.030 E(ANGL)=61.290 | | E(DIHE)=4.706 E(IMPR)=7.767 E(VDW )=30.341 E(ELEC)=82.334 | | E(HARM)=108.658 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=1.829 | | 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 460068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11331.569 E(kin)=1369.015 temperature=95.743 | | Etotal =-12700.584 grad(E)=14.846 E(BOND)=629.654 E(ANGL)=499.683 | | E(DIHE)=641.677 E(IMPR)=106.438 E(VDW )=659.603 E(ELEC)=-15688.812 | | E(HARM)=438.427 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=8.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11314.643 E(kin)=1435.571 temperature=100.398 | | Etotal =-12750.214 grad(E)=14.234 E(BOND)=602.462 E(ANGL)=474.450 | | E(DIHE)=636.127 E(IMPR)=108.184 E(VDW )=658.201 E(ELEC)=-15679.762 | | E(HARM)=434.874 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=12.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.672 E(kin)=56.145 temperature=3.927 | | Etotal =52.926 grad(E)=0.696 E(BOND)=52.657 E(ANGL)=23.339 | | E(DIHE)=2.983 E(IMPR)=2.174 E(VDW )=8.175 E(ELEC)=29.819 | | E(HARM)=5.706 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=2.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11320.881 E(kin)=1388.296 temperature=97.092 | | Etotal =-12709.177 grad(E)=14.179 E(BOND)=609.827 E(ANGL)=483.684 | | E(DIHE)=625.343 E(IMPR)=107.642 E(VDW )=675.473 E(ELEC)=-15655.514 | | E(HARM)=429.722 E(CDIH)=3.295 E(NCS )=0.000 E(NOE )=11.351 | | 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 200 steps ----------------------- | E(kin)+E(total)=267.464 E(kin)=142.488 temperature=9.965 | | Etotal =200.753 grad(E)=1.627 E(BOND)=67.046 E(ANGL)=54.607 | | E(DIHE)=7.590 E(IMPR)=6.821 E(VDW )=28.400 E(ELEC)=74.178 | | E(HARM)=94.191 E(CDIH)=1.036 E(NCS )=0.000 E(NOE )=1.971 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.12439 7.11641 -5.01739 velocity [A/ps] : -0.03500 -0.03687 0.02614 ang. mom. [amu A/ps] : 38339.57194 52202.05766 11307.39462 kin. ener. [Kcal/mol] : 0.93668 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: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1889 atoms have been selected out of 4797 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.12439 7.11641 -5.01739 velocity [A/ps] : 0.03513 0.00661 0.01734 ang. mom. [amu A/ps] : 62953.21589 -30105.32396-145306.52971 kin. ener. [Kcal/mol] : 0.45246 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.12439 7.11641 -5.01739 velocity [A/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)=-10275.265 E(kin)=2863.746 temperature=200.278 | | Etotal =-13139.011 grad(E)=14.554 E(BOND)=629.654 E(ANGL)=499.683 | | E(DIHE)=641.677 E(IMPR)=106.438 E(VDW )=659.603 E(ELEC)=-15688.812 | | E(HARM)=0.000 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=8.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8369.963 E(kin)=2682.413 temperature=187.597 | | Etotal =-11052.376 grad(E)=23.813 E(BOND)=1245.557 E(ANGL)=890.324 | | E(DIHE)=629.700 E(IMPR)=132.442 E(VDW )=577.419 E(ELEC)=-15393.520 | | E(HARM)=842.251 E(CDIH)=6.615 E(NCS )=0.000 E(NOE )=16.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9119.451 E(kin)=2548.338 temperature=178.220 | | Etotal =-11667.789 grad(E)=21.465 E(BOND)=1033.368 E(ANGL)=778.089 | | E(DIHE)=633.339 E(IMPR)=118.112 E(VDW )=657.706 E(ELEC)=-15577.502 | | E(HARM)=669.687 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=14.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=612.394 E(kin)=176.125 temperature=12.317 | | Etotal =510.403 grad(E)=1.820 E(BOND)=108.961 E(ANGL)=88.993 | | E(DIHE)=4.974 E(IMPR)=9.280 E(VDW )=67.839 E(ELEC)=134.158 | | E(HARM)=295.403 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=2.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8429.304 E(kin)=2876.279 temperature=201.155 | | Etotal =-11305.583 grad(E)=23.733 E(BOND)=1114.063 E(ANGL)=904.850 | | E(DIHE)=620.272 E(IMPR)=122.932 E(VDW )=776.870 E(ELEC)=-15645.178 | | E(HARM)=777.872 E(CDIH)=8.401 E(NCS )=0.000 E(NOE )=14.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8373.669 E(kin)=2875.530 temperature=201.102 | | Etotal =-11249.199 grad(E)=23.048 E(BOND)=1137.055 E(ANGL)=866.020 | | E(DIHE)=624.736 E(IMPR)=127.289 E(VDW )=713.010 E(ELEC)=-15550.364 | | E(HARM)=813.058 E(CDIH)=5.810 E(NCS )=0.000 E(NOE )=14.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.723 E(kin)=95.132 temperature=6.653 | | Etotal =96.057 grad(E)=0.882 E(BOND)=72.596 E(ANGL)=50.022 | | E(DIHE)=2.712 E(IMPR)=3.763 E(VDW )=65.059 E(ELEC)=78.935 | | E(HARM)=22.604 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=2.468 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8746.560 E(kin)=2711.934 temperature=189.661 | | Etotal =-11458.494 grad(E)=22.257 E(BOND)=1085.212 E(ANGL)=822.055 | | E(DIHE)=629.038 E(IMPR)=122.701 E(VDW )=685.358 E(ELEC)=-15563.933 | | E(HARM)=741.373 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=14.277 | | 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 100 steps ----------------------- | E(kin)+E(total)=571.744 E(kin)=216.330 temperature=15.129 | | Etotal =422.698 grad(E)=1.635 E(BOND)=106.109 E(ANGL)=84.522 | | E(DIHE)=5.878 E(IMPR)=8.437 E(VDW )=71.987 E(ELEC)=110.899 | | E(HARM)=221.418 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=2.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8422.063 E(kin)=2903.700 temperature=203.073 | | Etotal =-11325.763 grad(E)=22.613 E(BOND)=1097.388 E(ANGL)=811.766 | | E(DIHE)=631.020 E(IMPR)=117.494 E(VDW )=643.740 E(ELEC)=-15391.682 | | E(HARM)=747.631 E(CDIH)=6.477 E(NCS )=0.000 E(NOE )=10.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8441.880 E(kin)=2858.557 temperature=199.915 | | Etotal =-11300.437 grad(E)=22.866 E(BOND)=1124.867 E(ANGL)=833.043 | | E(DIHE)=625.317 E(IMPR)=120.877 E(VDW )=675.445 E(ELEC)=-15457.851 | | E(HARM)=757.987 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=14.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.480 E(kin)=83.944 temperature=5.871 | | Etotal =82.015 grad(E)=0.752 E(BOND)=74.436 E(ANGL)=37.747 | | E(DIHE)=4.345 E(IMPR)=1.853 E(VDW )=51.247 E(ELEC)=76.910 | | E(HARM)=8.133 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=2.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8645.000 E(kin)=2760.808 temperature=193.079 | | Etotal =-11405.809 grad(E)=22.460 E(BOND)=1098.430 E(ANGL)=825.717 | | E(DIHE)=627.797 E(IMPR)=122.093 E(VDW )=682.054 E(ELEC)=-15528.572 | | E(HARM)=746.911 E(CDIH)=5.410 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 150 steps ----------------------- | E(kin)+E(total)=488.566 E(kin)=195.769 temperature=13.691 | | Etotal =356.244 grad(E)=1.433 E(BOND)=98.501 E(ANGL)=72.556 | | E(DIHE)=5.693 E(IMPR)=7.025 E(VDW )=65.969 E(ELEC)=112.568 | | E(HARM)=181.017 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=2.322 | | 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 460119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8497.012 E(kin)=2921.261 temperature=204.301 | | Etotal =-11418.273 grad(E)=22.103 E(BOND)=1056.330 E(ANGL)=777.742 | | E(DIHE)=639.191 E(IMPR)=116.350 E(VDW )=723.631 E(ELEC)=-15462.530 | | E(HARM)=711.703 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=15.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8454.561 E(kin)=2873.062 temperature=200.930 | | Etotal =-11327.623 grad(E)=22.820 E(BOND)=1116.382 E(ANGL)=827.588 | | E(DIHE)=636.355 E(IMPR)=121.800 E(VDW )=688.812 E(ELEC)=-15485.172 | | E(HARM)=747.270 E(CDIH)=5.695 E(NCS )=0.000 E(NOE )=13.646 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.899 E(kin)=62.900 temperature=4.399 | | Etotal =64.116 grad(E)=0.589 E(BOND)=56.844 E(ANGL)=30.119 | | E(DIHE)=4.255 E(IMPR)=2.404 E(VDW )=29.960 E(ELEC)=60.293 | | E(HARM)=12.979 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=1.601 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8597.390 E(kin)=2788.872 temperature=195.042 | | Etotal =-11386.262 grad(E)=22.550 E(BOND)=1102.918 E(ANGL)=826.185 | | E(DIHE)=629.937 E(IMPR)=122.019 E(VDW )=683.743 E(ELEC)=-15517.722 | | E(HARM)=747.001 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=14.176 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=431.186 E(kin)=179.153 temperature=12.529 | | Etotal =312.019 grad(E)=1.285 E(BOND)=90.250 E(ANGL)=64.620 | | E(DIHE)=6.524 E(IMPR)=6.202 E(VDW )=59.135 E(ELEC)=103.758 | | E(HARM)=156.900 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=2.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.12299 7.11443 -5.01885 velocity [A/ps] : 0.00190 0.04348 -0.00947 ang. mom. [amu A/ps] : 121730.95308-144814.20332 30669.54983 kin. ener. [Kcal/mol] : 0.56871 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: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1889 atoms have been selected out of 4797 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.12299 7.11443 -5.01885 velocity [A/ps] : -0.00957 0.00775 -0.02974 ang. mom. [amu A/ps] : 74286.37372-112838.87854 -5387.32723 kin. ener. [Kcal/mol] : 0.29698 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.12299 7.11443 -5.01885 velocity [A/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)=-7774.633 E(kin)=4355.344 temperature=304.594 | | Etotal =-12129.977 grad(E)=21.706 E(BOND)=1056.330 E(ANGL)=777.742 | | E(DIHE)=639.191 E(IMPR)=116.350 E(VDW )=723.631 E(ELEC)=-15462.530 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=15.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5471.964 E(kin)=4097.648 temperature=286.572 | | Etotal =-9569.612 grad(E)=29.101 E(BOND)=1724.710 E(ANGL)=1204.052 | | E(DIHE)=627.659 E(IMPR)=141.546 E(VDW )=613.887 E(ELEC)=-15124.086 | | E(HARM)=1228.964 E(CDIH)=6.598 E(NCS )=0.000 E(NOE )=7.058 | | 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)=-6433.081 E(kin)=3909.251 temperature=273.397 | | Etotal =-10342.332 grad(E)=27.172 E(BOND)=1496.049 E(ANGL)=1083.290 | | E(DIHE)=636.975 E(IMPR)=125.398 E(VDW )=751.433 E(ELEC)=-15388.442 | | E(HARM)=931.324 E(CDIH)=6.438 E(NCS )=0.000 E(NOE )=15.203 | | 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)=759.659 E(kin)=190.382 temperature=13.315 | | Etotal =662.258 grad(E)=1.575 E(BOND)=126.666 E(ANGL)=91.099 | | E(DIHE)=4.622 E(IMPR)=6.334 E(VDW )=80.531 E(ELEC)=178.619 | | E(HARM)=402.003 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=3.169 | | 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 460854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5558.488 E(kin)=4313.245 temperature=301.650 | | Etotal =-9871.733 grad(E)=29.346 E(BOND)=1642.075 E(ANGL)=1223.113 | | E(DIHE)=628.512 E(IMPR)=141.928 E(VDW )=806.380 E(ELEC)=-15410.183 | | E(HARM)=1071.692 E(CDIH)=6.648 E(NCS )=0.000 E(NOE )=18.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5473.802 E(kin)=4311.009 temperature=301.494 | | Etotal =-9784.810 grad(E)=28.850 E(BOND)=1634.323 E(ANGL)=1194.948 | | E(DIHE)=629.715 E(IMPR)=150.057 E(VDW )=665.687 E(ELEC)=-15205.816 | | E(HARM)=1122.191 E(CDIH)=7.661 E(NCS )=0.000 E(NOE )=16.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.046 E(kin)=84.294 temperature=5.895 | | Etotal =97.604 grad(E)=0.780 E(BOND)=86.057 E(ANGL)=54.721 | | E(DIHE)=2.707 E(IMPR)=6.468 E(VDW )=68.749 E(ELEC)=106.686 | | E(HARM)=32.534 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=3.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5953.441 E(kin)=4110.130 temperature=287.445 | | Etotal =-10063.571 grad(E)=28.011 E(BOND)=1565.186 E(ANGL)=1139.119 | | E(DIHE)=633.345 E(IMPR)=137.728 E(VDW )=708.560 E(ELEC)=-15297.129 | | E(HARM)=1026.757 E(CDIH)=7.050 E(NCS )=0.000 E(NOE )=15.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=720.720 E(kin)=249.054 temperature=17.418 | | Etotal =549.330 grad(E)=1.499 E(BOND)=128.472 E(ANGL)=93.614 | | E(DIHE)=5.246 E(IMPR)=13.892 E(VDW )=86.278 E(ELEC)=173.152 | | E(HARM)=300.733 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=3.452 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 460827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5538.894 E(kin)=4308.076 temperature=301.289 | | Etotal =-9846.970 grad(E)=28.363 E(BOND)=1563.405 E(ANGL)=1176.029 | | E(DIHE)=637.931 E(IMPR)=144.833 E(VDW )=712.970 E(ELEC)=-15193.099 | | E(HARM)=1092.999 E(CDIH)=7.116 E(NCS )=0.000 E(NOE )=10.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5568.733 E(kin)=4284.696 temperature=299.654 | | Etotal =-9853.429 grad(E)=28.638 E(BOND)=1608.532 E(ANGL)=1191.275 | | E(DIHE)=633.760 E(IMPR)=137.049 E(VDW )=760.553 E(ELEC)=-15286.813 | | E(HARM)=1075.201 E(CDIH)=8.039 E(NCS )=0.000 E(NOE )=18.975 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.511 E(kin)=65.853 temperature=4.605 | | Etotal =66.463 grad(E)=0.578 E(BOND)=71.306 E(ANGL)=40.413 | | E(DIHE)=4.129 E(IMPR)=3.812 E(VDW )=40.628 E(ELEC)=57.215 | | E(HARM)=16.297 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=2.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5825.205 E(kin)=4168.319 temperature=291.515 | | Etotal =-9993.524 grad(E)=28.220 E(BOND)=1579.635 E(ANGL)=1156.505 | | E(DIHE)=633.483 E(IMPR)=137.501 E(VDW )=725.891 E(ELEC)=-15293.690 | | E(HARM)=1042.905 E(CDIH)=7.379 E(NCS )=0.000 E(NOE )=16.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=615.842 E(kin)=222.641 temperature=15.571 | | Etotal =460.935 grad(E)=1.303 E(BOND)=114.524 E(ANGL)=83.614 | | E(DIHE)=4.906 E(IMPR)=11.559 E(VDW )=78.189 E(ELEC)=145.267 | | E(HARM)=246.786 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=3.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5586.166 E(kin)=4372.391 temperature=305.787 | | Etotal =-9958.557 grad(E)=28.017 E(BOND)=1568.242 E(ANGL)=1118.091 | | E(DIHE)=652.016 E(IMPR)=144.025 E(VDW )=715.254 E(ELEC)=-15209.807 | | E(HARM)=1034.939 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=15.536 | | 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)=-5564.087 E(kin)=4299.219 temperature=300.669 | | Etotal =-9863.306 grad(E)=28.649 E(BOND)=1607.085 E(ANGL)=1167.956 | | E(DIHE)=648.124 E(IMPR)=147.385 E(VDW )=693.634 E(ELEC)=-15208.257 | | E(HARM)=1056.724 E(CDIH)=7.794 E(NCS )=0.000 E(NOE )=16.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.909 E(kin)=54.289 temperature=3.797 | | Etotal =53.610 grad(E)=0.423 E(BOND)=83.674 E(ANGL)=35.748 | | E(DIHE)=4.733 E(IMPR)=3.844 E(VDW )=17.523 E(ELEC)=57.012 | | E(HARM)=21.153 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=1.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5759.926 E(kin)=4201.044 temperature=293.803 | | Etotal =-9960.969 grad(E)=28.327 E(BOND)=1586.497 E(ANGL)=1159.367 | | E(DIHE)=637.143 E(IMPR)=139.972 E(VDW )=717.827 E(ELEC)=-15272.332 | | E(HARM)=1046.360 E(CDIH)=7.483 E(NCS )=0.000 E(NOE )=16.712 | | 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)=545.232 E(kin)=202.797 temperature=14.183 | | Etotal =404.035 grad(E)=1.163 E(BOND)=108.298 E(ANGL)=74.750 | | E(DIHE)=7.990 E(IMPR)=11.055 E(VDW )=69.692 E(ELEC)=134.194 | | E(HARM)=214.068 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=3.254 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.12210 7.11675 -5.02039 velocity [A/ps] : 0.02715 -0.00950 0.03668 ang. mom. [amu A/ps] : -39406.72949 130187.26538 -44645.61740 kin. ener. [Kcal/mol] : 0.62281 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: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1889 atoms have been selected out of 4797 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.12210 7.11675 -5.02039 velocity [A/ps] : 0.04317 0.00026 0.03977 ang. mom. [amu A/ps] :-124894.02737 -41060.11425 -95711.00503 kin. ener. [Kcal/mol] : 0.98752 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.12210 7.11675 -5.02039 velocity [A/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)=-5275.832 E(kin)=5717.664 temperature=399.869 | | Etotal =-10993.495 grad(E)=27.490 E(BOND)=1568.242 E(ANGL)=1118.091 | | E(DIHE)=652.016 E(IMPR)=144.025 E(VDW )=715.254 E(ELEC)=-15209.807 | | E(HARM)=0.000 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=15.536 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 460297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2488.129 E(kin)=5556.776 temperature=388.617 | | Etotal =-8044.905 grad(E)=34.241 E(BOND)=2131.423 E(ANGL)=1520.034 | | E(DIHE)=644.354 E(IMPR)=164.606 E(VDW )=579.883 E(ELEC)=-14730.126 | | E(HARM)=1618.575 E(CDIH)=6.081 E(NCS )=0.000 E(NOE )=20.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3699.764 E(kin)=5261.536 temperature=367.970 | | Etotal =-8961.300 grad(E)=32.320 E(BOND)=1931.224 E(ANGL)=1408.243 | | E(DIHE)=652.950 E(IMPR)=149.400 E(VDW )=646.575 E(ELEC)=-14999.981 | | E(HARM)=1223.966 E(CDIH)=8.119 E(NCS )=0.000 E(NOE )=18.204 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=919.058 E(kin)=215.096 temperature=15.043 | | Etotal =824.405 grad(E)=1.679 E(BOND)=147.771 E(ANGL)=111.584 | | E(DIHE)=3.200 E(IMPR)=10.726 E(VDW )=72.984 E(ELEC)=158.405 | | E(HARM)=537.167 E(CDIH)=1.980 E(NCS )=0.000 E(NOE )=1.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2502.435 E(kin)=5651.632 temperature=395.251 | | Etotal =-8154.066 grad(E)=35.361 E(BOND)=2152.295 E(ANGL)=1606.515 | | E(DIHE)=636.958 E(IMPR)=156.899 E(VDW )=728.223 E(ELEC)=-14877.761 | | E(HARM)=1414.650 E(CDIH)=7.160 E(NCS )=0.000 E(NOE )=20.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2479.817 E(kin)=5727.190 temperature=400.535 | | Etotal =-8207.007 grad(E)=34.141 E(BOND)=2118.218 E(ANGL)=1547.974 | | E(DIHE)=640.205 E(IMPR)=158.369 E(VDW )=665.266 E(ELEC)=-14772.356 | | E(HARM)=1407.116 E(CDIH)=7.620 E(NCS )=0.000 E(NOE )=20.581 | | 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)=29.155 E(kin)=93.851 temperature=6.564 | | Etotal =97.310 grad(E)=0.861 E(BOND)=62.744 E(ANGL)=67.852 | | E(DIHE)=4.203 E(IMPR)=4.789 E(VDW )=48.413 E(ELEC)=56.048 | | E(HARM)=64.130 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=2.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3089.791 E(kin)=5494.363 temperature=384.253 | | Etotal =-8584.153 grad(E)=33.231 E(BOND)=2024.721 E(ANGL)=1478.108 | | E(DIHE)=646.578 E(IMPR)=153.885 E(VDW )=655.920 E(ELEC)=-14886.169 | | E(HARM)=1315.541 E(CDIH)=7.870 E(NCS )=0.000 E(NOE )=19.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=891.530 E(kin)=285.912 temperature=19.995 | | Etotal =697.708 grad(E)=1.615 E(BOND)=147.065 E(ANGL)=115.796 | | E(DIHE)=7.387 E(IMPR)=9.439 E(VDW )=62.630 E(ELEC)=164.530 | | E(HARM)=393.340 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=2.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2597.259 E(kin)=5755.362 temperature=402.506 | | Etotal =-8352.621 grad(E)=33.798 E(BOND)=2106.683 E(ANGL)=1464.050 | | E(DIHE)=637.791 E(IMPR)=154.877 E(VDW )=663.582 E(ELEC)=-14792.875 | | E(HARM)=1393.821 E(CDIH)=8.396 E(NCS )=0.000 E(NOE )=11.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2585.669 E(kin)=5735.398 temperature=401.110 | | Etotal =-8321.067 grad(E)=33.935 E(BOND)=2096.127 E(ANGL)=1521.536 | | E(DIHE)=637.732 E(IMPR)=153.946 E(VDW )=700.278 E(ELEC)=-14852.989 | | E(HARM)=1394.660 E(CDIH)=9.032 E(NCS )=0.000 E(NOE )=18.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.801 E(kin)=87.428 temperature=6.114 | | Etotal =85.987 grad(E)=0.831 E(BOND)=57.511 E(ANGL)=64.470 | | E(DIHE)=2.264 E(IMPR)=2.189 E(VDW )=35.237 E(ELEC)=56.758 | | E(HARM)=10.652 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=2.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2921.750 E(kin)=5574.708 temperature=389.872 | | Etotal =-8496.458 grad(E)=33.466 E(BOND)=2048.523 E(ANGL)=1492.584 | | E(DIHE)=643.629 E(IMPR)=153.905 E(VDW )=670.706 E(ELEC)=-14875.109 | | E(HARM)=1341.914 E(CDIH)=8.257 E(NCS )=0.000 E(NOE )=19.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=765.934 E(kin)=264.491 temperature=18.497 | | Etotal =585.129 grad(E)=1.442 E(BOND)=129.052 E(ANGL)=103.652 | | E(DIHE)=7.448 E(IMPR)=7.810 E(VDW )=58.874 E(ELEC)=139.159 | | E(HARM)=323.378 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=2.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2681.818 E(kin)=5834.054 temperature=408.009 | | Etotal =-8515.873 grad(E)=32.575 E(BOND)=1989.027 E(ANGL)=1450.113 | | E(DIHE)=637.341 E(IMPR)=157.011 E(VDW )=689.524 E(ELEC)=-14797.157 | | E(HARM)=1334.499 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=17.765 | | 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)=-2644.101 E(kin)=5735.219 temperature=401.097 | | Etotal =-8379.320 grad(E)=33.734 E(BOND)=2077.128 E(ANGL)=1538.198 | | E(DIHE)=644.395 E(IMPR)=160.895 E(VDW )=674.481 E(ELEC)=-14887.115 | | E(HARM)=1386.462 E(CDIH)=8.290 E(NCS )=0.000 E(NOE )=17.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.152 E(kin)=79.254 temperature=5.543 | | Etotal =81.661 grad(E)=0.771 E(BOND)=55.097 E(ANGL)=62.393 | | E(DIHE)=2.473 E(IMPR)=5.745 E(VDW )=7.640 E(ELEC)=48.848 | | E(HARM)=34.221 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=4.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2852.338 E(kin)=5614.836 temperature=392.678 | | Etotal =-8467.174 grad(E)=33.533 E(BOND)=2055.674 E(ANGL)=1503.988 | | E(DIHE)=643.820 E(IMPR)=155.653 E(VDW )=671.650 E(ELEC)=-14878.110 | | E(HARM)=1353.051 E(CDIH)=8.265 E(NCS )=0.000 E(NOE )=18.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=674.217 E(kin)=242.627 temperature=16.968 | | Etotal =510.903 grad(E)=1.312 E(BOND)=115.772 E(ANGL)=97.062 | | E(DIHE)=6.576 E(IMPR)=7.947 E(VDW )=51.156 E(ELEC)=123.075 | | E(HARM)=281.238 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=3.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.12179 7.11421 -5.01350 velocity [A/ps] : 0.01315 -0.01916 -0.00010 ang. mom. [amu A/ps] : 70971.12952 162667.26491 7268.02521 kin. ener. [Kcal/mol] : 0.15484 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: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1889 atoms have been selected out of 4797 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.12179 7.11421 -5.01350 velocity [A/ps] : -0.03926 0.02262 0.00821 ang. mom. [amu A/ps] : 109101.56861 111395.08685 115238.88127 kin. ener. [Kcal/mol] : 0.60784 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.12179 7.11421 -5.01350 velocity [A/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)=-2682.073 E(kin)=7168.299 temperature=501.321 | | Etotal =-9850.372 grad(E)=32.076 E(BOND)=1989.027 E(ANGL)=1450.113 | | E(DIHE)=637.341 E(IMPR)=157.011 E(VDW )=689.524 E(ELEC)=-14797.157 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=17.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=407.766 E(kin)=7026.640 temperature=491.414 | | Etotal =-6618.875 grad(E)=38.073 E(BOND)=2618.338 E(ANGL)=1841.093 | | E(DIHE)=651.076 E(IMPR)=202.792 E(VDW )=498.562 E(ELEC)=-14373.293 | | E(HARM)=1905.239 E(CDIH)=9.148 E(NCS )=0.000 E(NOE )=28.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-989.969 E(kin)=6642.095 temperature=464.520 | | Etotal =-7632.064 grad(E)=36.420 E(BOND)=2374.644 E(ANGL)=1747.751 | | E(DIHE)=648.586 E(IMPR)=170.866 E(VDW )=610.931 E(ELEC)=-14660.252 | | E(HARM)=1443.663 E(CDIH)=10.806 E(NCS )=0.000 E(NOE )=20.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1051.328 E(kin)=244.431 temperature=17.094 | | Etotal =976.509 grad(E)=1.637 E(BOND)=158.895 E(ANGL)=120.861 | | E(DIHE)=3.210 E(IMPR)=13.884 E(VDW )=99.212 E(ELEC)=200.904 | | E(HARM)=651.067 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=4.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=434.719 E(kin)=7101.850 temperature=496.673 | | Etotal =-6667.131 grad(E)=38.897 E(BOND)=2616.540 E(ANGL)=1993.772 | | E(DIHE)=637.573 E(IMPR)=179.231 E(VDW )=676.812 E(ELEC)=-14534.643 | | E(HARM)=1728.981 E(CDIH)=8.613 E(NCS )=0.000 E(NOE )=25.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=475.217 E(kin)=7148.511 temperature=499.937 | | Etotal =-6673.294 grad(E)=38.371 E(BOND)=2601.523 E(ANGL)=1912.601 | | E(DIHE)=647.212 E(IMPR)=181.886 E(VDW )=586.782 E(ELEC)=-14377.120 | | E(HARM)=1739.444 E(CDIH)=10.088 E(NCS )=0.000 E(NOE )=24.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.955 E(kin)=90.871 temperature=6.355 | | Etotal =96.261 grad(E)=0.607 E(BOND)=74.969 E(ANGL)=62.599 | | E(DIHE)=4.708 E(IMPR)=9.860 E(VDW )=50.442 E(ELEC)=70.686 | | E(HARM)=63.520 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=4.375 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-257.376 E(kin)=6895.303 temperature=482.228 | | Etotal =-7152.679 grad(E)=37.395 E(BOND)=2488.083 E(ANGL)=1830.176 | | E(DIHE)=647.899 E(IMPR)=176.376 E(VDW )=598.856 E(ELEC)=-14518.686 | | E(HARM)=1591.554 E(CDIH)=10.447 E(NCS )=0.000 E(NOE )=22.615 | | 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 100 steps ----------------------- | E(kin)+E(total)=1044.176 E(kin)=313.235 temperature=21.906 | | Etotal =843.343 grad(E)=1.573 E(BOND)=168.234 E(ANGL)=126.716 | | E(DIHE)=4.087 E(IMPR)=13.242 E(VDW )=79.621 E(ELEC)=206.689 | | E(HARM)=485.626 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=4.928 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=305.559 E(kin)=7107.618 temperature=497.077 | | Etotal =-6802.059 grad(E)=37.895 E(BOND)=2490.132 E(ANGL)=1938.280 | | E(DIHE)=643.270 E(IMPR)=184.596 E(VDW )=598.337 E(ELEC)=-14383.288 | | E(HARM)=1686.513 E(CDIH)=16.693 E(NCS )=0.000 E(NOE )=23.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=328.922 E(kin)=7168.868 temperature=501.360 | | Etotal =-6839.946 grad(E)=38.186 E(BOND)=2565.487 E(ANGL)=1892.213 | | E(DIHE)=637.406 E(IMPR)=168.369 E(VDW )=673.949 E(ELEC)=-14499.218 | | E(HARM)=1690.031 E(CDIH)=11.975 E(NCS )=0.000 E(NOE )=19.843 | | 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)=49.161 E(kin)=70.647 temperature=4.941 | | Etotal =71.379 grad(E)=0.492 E(BOND)=53.415 E(ANGL)=59.520 | | E(DIHE)=4.839 E(IMPR)=4.824 E(VDW )=53.215 E(ELEC)=77.431 | | E(HARM)=20.191 E(CDIH)=4.793 E(NCS )=0.000 E(NOE )=4.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-61.943 E(kin)=6986.491 temperature=488.606 | | Etotal =-7048.434 grad(E)=37.659 E(BOND)=2513.885 E(ANGL)=1850.855 | | E(DIHE)=644.401 E(IMPR)=173.707 E(VDW )=623.887 E(ELEC)=-14512.197 | | E(HARM)=1624.380 E(CDIH)=10.956 E(NCS )=0.000 E(NOE )=21.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=896.696 E(kin)=289.318 temperature=20.234 | | Etotal =705.396 grad(E)=1.367 E(BOND)=145.433 E(ANGL)=112.875 | | E(DIHE)=6.589 E(IMPR)=11.786 E(VDW )=80.146 E(ELEC)=174.823 | | E(HARM)=399.391 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=4.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=289.458 E(kin)=7288.327 temperature=509.715 | | Etotal =-6998.869 grad(E)=37.466 E(BOND)=2519.313 E(ANGL)=1823.114 | | E(DIHE)=645.605 E(IMPR)=183.164 E(VDW )=596.047 E(ELEC)=-14436.003 | | E(HARM)=1637.870 E(CDIH)=13.481 E(NCS )=0.000 E(NOE )=18.541 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=307.689 E(kin)=7156.464 temperature=500.493 | | Etotal =-6848.776 grad(E)=38.126 E(BOND)=2553.464 E(ANGL)=1898.393 | | E(DIHE)=642.419 E(IMPR)=179.900 E(VDW )=602.409 E(ELEC)=-14429.626 | | E(HARM)=1669.092 E(CDIH)=11.533 E(NCS )=0.000 E(NOE )=23.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.610 E(kin)=45.729 temperature=3.198 | | Etotal =48.183 grad(E)=0.311 E(BOND)=72.578 E(ANGL)=46.119 | | E(DIHE)=7.118 E(IMPR)=6.823 E(VDW )=27.089 E(ELEC)=53.911 | | E(HARM)=16.310 E(CDIH)=3.331 E(NCS )=0.000 E(NOE )=1.833 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=30.465 E(kin)=7028.985 temperature=491.578 | | Etotal =-6998.520 grad(E)=37.775 E(BOND)=2523.780 E(ANGL)=1862.740 | | E(DIHE)=643.906 E(IMPR)=175.255 E(VDW )=618.518 E(ELEC)=-14491.554 | | E(HARM)=1635.558 E(CDIH)=11.101 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=792.922 E(kin)=262.142 temperature=18.333 | | Etotal =617.449 grad(E)=1.211 E(BOND)=132.188 E(ANGL)=102.523 | | E(DIHE)=6.779 E(IMPR)=11.091 E(VDW )=71.327 E(ELEC)=157.884 | | E(HARM)=346.520 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=4.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/ps] : -0.06847 -0.00608 0.01080 ang. mom. [amu A/ps] : 99751.47993-102382.70939 -59104.12024 kin. ener. [Kcal/mol] : 1.38773 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: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4797 SELRPN: 0 atoms have been selected out of 4797 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/ps] : -0.08107 0.00642 -0.01839 ang. mom. [amu A/ps] : 31850.23080-348182.12711 158320.96846 kin. ener. [Kcal/mol] : 1.99236 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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 12517 exclusions, 4287 interactions(1-4) and 8230 GB exclusions NBONDS: found 461157 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)=-274.985 E(kin)=7070.543 temperature=494.484 | | Etotal =-7345.529 grad(E)=36.997 E(BOND)=2519.313 E(ANGL)=1823.114 | | E(DIHE)=1936.815 E(IMPR)=183.164 E(VDW )=596.047 E(ELEC)=-14436.003 | | E(HARM)=0.000 E(CDIH)=13.481 E(NCS )=0.000 E(NOE )=18.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=26.544 E(kin)=7227.199 temperature=505.440 | | Etotal =-7200.654 grad(E)=37.086 E(BOND)=2450.132 E(ANGL)=2089.945 | | E(DIHE)=1637.698 E(IMPR)=203.382 E(VDW )=494.610 E(ELEC)=-14114.228 | | E(HARM)=0.000 E(CDIH)=14.901 E(NCS )=0.000 E(NOE )=22.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=8.301 E(kin)=7115.507 temperature=497.629 | | Etotal =-7107.206 grad(E)=37.132 E(BOND)=2462.580 E(ANGL)=1993.436 | | E(DIHE)=1775.364 E(IMPR)=193.788 E(VDW )=615.049 E(ELEC)=-14187.393 | | E(HARM)=0.000 E(CDIH)=13.927 E(NCS )=0.000 E(NOE )=26.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.768 E(kin)=95.670 temperature=6.691 | | Etotal =141.175 grad(E)=0.358 E(BOND)=55.644 E(ANGL)=75.450 | | E(DIHE)=79.680 E(IMPR)=7.017 E(VDW )=76.415 E(ELEC)=129.318 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=4.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-310.772 E(kin)=7122.533 temperature=498.120 | | Etotal =-7433.305 grad(E)=37.079 E(BOND)=2435.268 E(ANGL)=2047.864 | | E(DIHE)=1573.448 E(IMPR)=202.597 E(VDW )=311.730 E(ELEC)=-14064.192 | | E(HARM)=0.000 E(CDIH)=14.951 E(NCS )=0.000 E(NOE )=45.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-229.553 E(kin)=7188.986 temperature=502.767 | | Etotal =-7418.539 grad(E)=36.923 E(BOND)=2414.849 E(ANGL)=2021.952 | | E(DIHE)=1594.400 E(IMPR)=194.254 E(VDW )=367.557 E(ELEC)=-14057.658 | | E(HARM)=0.000 E(CDIH)=15.284 E(NCS )=0.000 E(NOE )=30.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.377 E(kin)=66.915 temperature=4.680 | | Etotal =112.161 grad(E)=0.264 E(BOND)=59.681 E(ANGL)=40.220 | | E(DIHE)=27.592 E(IMPR)=5.633 E(VDW )=60.143 E(ELEC)=38.080 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=5.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-110.626 E(kin)=7152.247 temperature=500.198 | | Etotal =-7262.872 grad(E)=37.027 E(BOND)=2438.714 E(ANGL)=2007.694 | | E(DIHE)=1684.882 E(IMPR)=194.021 E(VDW )=491.303 E(ELEC)=-14122.525 | | E(HARM)=0.000 E(CDIH)=14.606 E(NCS )=0.000 E(NOE )=28.433 | | 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 100 steps ----------------------- | E(kin)+E(total)=183.016 E(kin)=90.360 temperature=6.319 | | Etotal =201.214 grad(E)=0.331 E(BOND)=62.439 E(ANGL)=62.116 | | E(DIHE)=108.361 E(IMPR)=6.367 E(VDW )=141.567 E(ELEC)=115.301 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=5.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-555.004 E(kin)=7207.545 temperature=504.065 | | Etotal =-7762.549 grad(E)=36.031 E(BOND)=2283.348 E(ANGL)=2115.785 | | E(DIHE)=1548.141 E(IMPR)=238.634 E(VDW )=435.872 E(ELEC)=-14434.662 | | E(HARM)=0.000 E(CDIH)=18.372 E(NCS )=0.000 E(NOE )=31.961 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-457.371 E(kin)=7179.950 temperature=502.135 | | Etotal =-7637.321 grad(E)=36.674 E(BOND)=2386.182 E(ANGL)=2054.015 | | E(DIHE)=1567.254 E(IMPR)=210.899 E(VDW )=391.062 E(ELEC)=-14304.749 | | E(HARM)=0.000 E(CDIH)=15.456 E(NCS )=0.000 E(NOE )=42.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.059 E(kin)=50.486 temperature=3.531 | | Etotal =74.977 grad(E)=0.245 E(BOND)=51.200 E(ANGL)=36.406 | | E(DIHE)=10.309 E(IMPR)=11.389 E(VDW )=54.602 E(ELEC)=106.399 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=10.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-226.207 E(kin)=7161.481 temperature=500.844 | | Etotal =-7387.688 grad(E)=36.910 E(BOND)=2421.204 E(ANGL)=2023.134 | | E(DIHE)=1645.673 E(IMPR)=199.647 E(VDW )=457.889 E(ELEC)=-14183.267 | | E(HARM)=0.000 E(CDIH)=14.889 E(NCS )=0.000 E(NOE )=33.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=225.342 E(kin)=80.396 temperature=5.623 | | Etotal =244.997 grad(E)=0.348 E(BOND)=63.923 E(ANGL)=59.084 | | E(DIHE)=104.586 E(IMPR)=11.557 E(VDW )=128.793 E(ELEC)=141.476 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=10.236 | | 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 468687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-787.550 E(kin)=7237.767 temperature=506.179 | | Etotal =-8025.318 grad(E)=36.277 E(BOND)=2387.929 E(ANGL)=1947.653 | | E(DIHE)=1586.744 E(IMPR)=218.844 E(VDW )=528.601 E(ELEC)=-14751.053 | | E(HARM)=0.000 E(CDIH)=22.101 E(NCS )=0.000 E(NOE )=33.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-610.236 E(kin)=7180.974 temperature=502.207 | | Etotal =-7791.210 grad(E)=36.417 E(BOND)=2370.314 E(ANGL)=2025.178 | | E(DIHE)=1564.911 E(IMPR)=228.541 E(VDW )=498.790 E(ELEC)=-14532.508 | | E(HARM)=0.000 E(CDIH)=16.024 E(NCS )=0.000 E(NOE )=37.539 | | 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 50 steps ----------------------- | E(kin)+E(total)=69.317 E(kin)=58.358 temperature=4.081 | | Etotal =109.711 grad(E)=0.286 E(BOND)=46.881 E(ANGL)=42.377 | | E(DIHE)=12.472 E(IMPR)=6.174 E(VDW )=17.445 E(ELEC)=101.721 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=3.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-322.215 E(kin)=7166.354 temperature=501.185 | | Etotal =-7488.569 grad(E)=36.786 E(BOND)=2408.481 E(ANGL)=2023.645 | | E(DIHE)=1625.482 E(IMPR)=206.870 E(VDW )=468.114 E(ELEC)=-14270.577 | | E(HARM)=0.000 E(CDIH)=15.173 E(NCS )=0.000 E(NOE )=34.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=258.723 E(kin)=75.962 temperature=5.312 | | Etotal =280.281 grad(E)=0.396 E(BOND)=64.029 E(ANGL)=55.389 | | E(DIHE)=97.291 E(IMPR)=16.317 E(VDW )=113.272 E(ELEC)=201.166 | | E(HARM)=0.000 E(CDIH)=3.932 E(NCS )=0.000 E(NOE )=9.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1113.128 E(kin)=7150.110 temperature=500.049 | | Etotal =-8263.238 grad(E)=35.391 E(BOND)=2284.803 E(ANGL)=2028.233 | | E(DIHE)=1567.040 E(IMPR)=247.354 E(VDW )=519.163 E(ELEC)=-14960.786 | | E(HARM)=0.000 E(CDIH)=19.801 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1009.728 E(kin)=7185.183 temperature=502.501 | | Etotal =-8194.911 grad(E)=35.837 E(BOND)=2311.570 E(ANGL)=2007.016 | | E(DIHE)=1576.509 E(IMPR)=231.469 E(VDW )=522.491 E(ELEC)=-14907.346 | | E(HARM)=0.000 E(CDIH)=20.717 E(NCS )=0.000 E(NOE )=42.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.478 E(kin)=52.847 temperature=3.696 | | Etotal =88.239 grad(E)=0.342 E(BOND)=43.936 E(ANGL)=50.243 | | E(DIHE)=5.881 E(IMPR)=10.411 E(VDW )=36.124 E(ELEC)=46.351 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=6.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-459.717 E(kin)=7170.120 temperature=501.448 | | Etotal =-7629.837 grad(E)=36.596 E(BOND)=2389.099 E(ANGL)=2020.319 | | E(DIHE)=1615.688 E(IMPR)=211.790 E(VDW )=478.990 E(ELEC)=-14397.931 | | E(HARM)=0.000 E(CDIH)=16.282 E(NCS )=0.000 E(NOE )=35.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=361.994 E(kin)=72.329 temperature=5.058 | | Etotal =379.776 grad(E)=0.541 E(BOND)=71.892 E(ANGL)=54.804 | | E(DIHE)=89.236 E(IMPR)=18.207 E(VDW )=104.873 E(ELEC)=312.538 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=9.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1261.513 E(kin)=7170.826 temperature=501.497 | | Etotal =-8432.339 grad(E)=35.398 E(BOND)=2332.935 E(ANGL)=2000.344 | | E(DIHE)=1543.677 E(IMPR)=248.702 E(VDW )=484.651 E(ELEC)=-15090.421 | | E(HARM)=0.000 E(CDIH)=12.744 E(NCS )=0.000 E(NOE )=35.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1156.977 E(kin)=7168.902 temperature=501.363 | | Etotal =-8325.879 grad(E)=35.672 E(BOND)=2289.022 E(ANGL)=2031.038 | | E(DIHE)=1551.388 E(IMPR)=250.265 E(VDW )=470.577 E(ELEC)=-14975.392 | | E(HARM)=0.000 E(CDIH)=18.237 E(NCS )=0.000 E(NOE )=38.985 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.968 E(kin)=40.746 temperature=2.850 | | Etotal =76.275 grad(E)=0.268 E(BOND)=35.071 E(ANGL)=30.144 | | E(DIHE)=8.682 E(IMPR)=10.211 E(VDW )=20.237 E(ELEC)=51.255 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=5.229 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-575.927 E(kin)=7169.917 temperature=501.434 | | Etotal =-7745.844 grad(E)=36.442 E(BOND)=2372.420 E(ANGL)=2022.106 | | E(DIHE)=1604.971 E(IMPR)=218.203 E(VDW )=477.588 E(ELEC)=-14494.174 | | E(HARM)=0.000 E(CDIH)=16.608 E(NCS )=0.000 E(NOE )=36.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=421.050 E(kin)=68.092 temperature=4.762 | | Etotal =434.108 grad(E)=0.612 E(BOND)=76.832 E(ANGL)=51.675 | | E(DIHE)=84.986 E(IMPR)=22.343 E(VDW )=96.143 E(ELEC)=357.983 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=8.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1308.080 E(kin)=7171.853 temperature=501.569 | | Etotal =-8479.933 grad(E)=35.555 E(BOND)=2317.667 E(ANGL)=1963.766 | | E(DIHE)=1528.386 E(IMPR)=235.705 E(VDW )=542.643 E(ELEC)=-15120.695 | | E(HARM)=0.000 E(CDIH)=14.290 E(NCS )=0.000 E(NOE )=38.305 | | 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)=-1301.780 E(kin)=7155.218 temperature=500.406 | | Etotal =-8456.997 grad(E)=35.560 E(BOND)=2276.920 E(ANGL)=1985.032 | | E(DIHE)=1543.394 E(IMPR)=243.252 E(VDW )=509.108 E(ELEC)=-15064.434 | | E(HARM)=0.000 E(CDIH)=15.760 E(NCS )=0.000 E(NOE )=33.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.618 E(kin)=40.617 temperature=2.841 | | Etotal =41.149 grad(E)=0.276 E(BOND)=28.002 E(ANGL)=42.152 | | E(DIHE)=10.009 E(IMPR)=9.823 E(VDW )=25.150 E(ELEC)=43.550 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=5.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-679.621 E(kin)=7167.817 temperature=501.287 | | Etotal =-7847.438 grad(E)=36.316 E(BOND)=2358.777 E(ANGL)=2016.809 | | E(DIHE)=1596.174 E(IMPR)=221.781 E(VDW )=482.090 E(ELEC)=-14575.640 | | E(HARM)=0.000 E(CDIH)=16.487 E(NCS )=0.000 E(NOE )=36.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=465.318 E(kin)=65.087 temperature=4.552 | | Etotal =472.966 grad(E)=0.654 E(BOND)=79.300 E(ANGL)=52.067 | | E(DIHE)=81.667 E(IMPR)=22.771 E(VDW )=90.194 E(ELEC)=387.215 | | E(HARM)=0.000 E(CDIH)=4.717 E(NCS )=0.000 E(NOE )=8.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1330.973 E(kin)=7172.045 temperature=501.583 | | Etotal =-8503.018 grad(E)=35.473 E(BOND)=2296.799 E(ANGL)=2004.279 | | E(DIHE)=1535.316 E(IMPR)=238.177 E(VDW )=422.655 E(ELEC)=-15061.138 | | E(HARM)=0.000 E(CDIH)=25.972 E(NCS )=0.000 E(NOE )=34.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1347.612 E(kin)=7152.667 temperature=500.227 | | Etotal =-8500.280 grad(E)=35.437 E(BOND)=2266.064 E(ANGL)=1997.052 | | E(DIHE)=1538.212 E(IMPR)=236.701 E(VDW )=437.044 E(ELEC)=-15027.613 | | E(HARM)=0.000 E(CDIH)=15.204 E(NCS )=0.000 E(NOE )=37.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.773 E(kin)=41.040 temperature=2.870 | | Etotal =44.677 grad(E)=0.298 E(BOND)=29.898 E(ANGL)=40.980 | | E(DIHE)=4.705 E(IMPR)=6.272 E(VDW )=53.460 E(ELEC)=43.039 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=2.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-763.120 E(kin)=7165.923 temperature=501.154 | | Etotal =-7929.043 grad(E)=36.207 E(BOND)=2347.188 E(ANGL)=2014.340 | | E(DIHE)=1588.929 E(IMPR)=223.646 E(VDW )=476.460 E(ELEC)=-14632.137 | | E(HARM)=0.000 E(CDIH)=16.326 E(NCS )=0.000 E(NOE )=36.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=488.191 E(kin)=62.788 temperature=4.391 | | Etotal =492.545 grad(E)=0.685 E(BOND)=80.959 E(ANGL)=51.232 | | E(DIHE)=78.778 E(IMPR)=21.976 E(VDW )=87.734 E(ELEC)=392.133 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=8.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1508.721 E(kin)=7111.993 temperature=497.383 | | Etotal =-8620.714 grad(E)=35.339 E(BOND)=2282.275 E(ANGL)=2032.247 | | E(DIHE)=1514.055 E(IMPR)=234.103 E(VDW )=450.294 E(ELEC)=-15192.992 | | E(HARM)=0.000 E(CDIH)=25.586 E(NCS )=0.000 E(NOE )=33.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1444.650 E(kin)=7170.097 temperature=501.446 | | Etotal =-8614.747 grad(E)=35.287 E(BOND)=2254.032 E(ANGL)=1999.002 | | E(DIHE)=1525.637 E(IMPR)=235.984 E(VDW )=492.355 E(ELEC)=-15168.747 | | E(HARM)=0.000 E(CDIH)=15.889 E(NCS )=0.000 E(NOE )=31.100 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.176 E(kin)=42.974 temperature=3.005 | | Etotal =73.536 grad(E)=0.204 E(BOND)=46.792 E(ANGL)=31.433 | | E(DIHE)=8.585 E(IMPR)=8.779 E(VDW )=22.926 E(ELEC)=65.360 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=3.646 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-838.845 E(kin)=7166.387 temperature=501.187 | | Etotal =-8005.232 grad(E)=36.104 E(BOND)=2336.837 E(ANGL)=2012.636 | | E(DIHE)=1581.897 E(IMPR)=225.017 E(VDW )=478.226 E(ELEC)=-14691.760 | | E(HARM)=0.000 E(CDIH)=16.278 E(NCS )=0.000 E(NOE )=35.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=508.220 E(kin)=60.920 temperature=4.260 | | Etotal =512.527 grad(E)=0.711 E(BOND)=83.225 E(ANGL)=49.660 | | E(DIHE)=76.944 E(IMPR)=21.281 E(VDW )=83.219 E(ELEC)=406.936 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=7.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1477.283 E(kin)=7203.400 temperature=503.775 | | Etotal =-8680.684 grad(E)=34.682 E(BOND)=2185.855 E(ANGL)=1992.978 | | E(DIHE)=1488.150 E(IMPR)=245.391 E(VDW )=377.154 E(ELEC)=-15016.321 | | E(HARM)=0.000 E(CDIH)=11.978 E(NCS )=0.000 E(NOE )=34.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1516.958 E(kin)=7146.261 temperature=499.779 | | Etotal =-8663.219 grad(E)=35.183 E(BOND)=2235.503 E(ANGL)=1988.664 | | E(DIHE)=1507.830 E(IMPR)=238.103 E(VDW )=436.710 E(ELEC)=-15124.544 | | E(HARM)=0.000 E(CDIH)=15.143 E(NCS )=0.000 E(NOE )=39.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.349 E(kin)=40.667 temperature=2.844 | | Etotal =45.715 grad(E)=0.211 E(BOND)=46.299 E(ANGL)=38.554 | | E(DIHE)=14.532 E(IMPR)=5.498 E(VDW )=30.551 E(ELEC)=61.597 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=2.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-906.656 E(kin)=7164.374 temperature=501.046 | | Etotal =-8071.031 grad(E)=36.012 E(BOND)=2326.704 E(ANGL)=2010.238 | | E(DIHE)=1574.490 E(IMPR)=226.326 E(VDW )=474.074 E(ELEC)=-14735.038 | | E(HARM)=0.000 E(CDIH)=16.164 E(NCS )=0.000 E(NOE )=36.011 | | 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 500 steps ----------------------- | E(kin)+E(total)=523.353 E(kin)=59.514 temperature=4.162 | | Etotal =524.967 grad(E)=0.732 E(BOND)=85.863 E(ANGL)=49.192 | | E(DIHE)=76.440 E(IMPR)=20.641 E(VDW )=80.507 E(ELEC)=407.767 | | E(HARM)=0.000 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=7.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1578.235 E(kin)=7106.229 temperature=496.980 | | Etotal =-8684.464 grad(E)=35.064 E(BOND)=2241.392 E(ANGL)=2040.611 | | E(DIHE)=1519.317 E(IMPR)=243.378 E(VDW )=488.176 E(ELEC)=-15261.898 | | E(HARM)=0.000 E(CDIH)=15.617 E(NCS )=0.000 E(NOE )=28.944 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1552.022 E(kin)=7160.007 temperature=500.741 | | Etotal =-8712.029 grad(E)=35.192 E(BOND)=2239.561 E(ANGL)=1940.827 | | E(DIHE)=1494.730 E(IMPR)=249.689 E(VDW )=465.388 E(ELEC)=-15148.874 | | E(HARM)=0.000 E(CDIH)=15.885 E(NCS )=0.000 E(NOE )=30.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.167 E(kin)=49.858 temperature=3.487 | | Etotal =52.120 grad(E)=0.257 E(BOND)=37.487 E(ANGL)=40.526 | | E(DIHE)=9.926 E(IMPR)=9.884 E(VDW )=44.492 E(ELEC)=64.341 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=4.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-965.326 E(kin)=7163.977 temperature=501.018 | | Etotal =-8129.303 grad(E)=35.938 E(BOND)=2318.782 E(ANGL)=2003.928 | | E(DIHE)=1567.239 E(IMPR)=228.450 E(VDW )=473.285 E(ELEC)=-14772.660 | | E(HARM)=0.000 E(CDIH)=16.139 E(NCS )=0.000 E(NOE )=35.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=532.484 E(kin)=58.716 temperature=4.106 | | Etotal =533.611 grad(E)=0.741 E(BOND)=86.357 E(ANGL)=52.415 | | E(DIHE)=76.463 E(IMPR)=21.007 E(VDW )=77.963 E(ELEC)=407.048 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=7.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1519.586 E(kin)=7120.298 temperature=497.964 | | Etotal =-8639.883 grad(E)=35.277 E(BOND)=2181.227 E(ANGL)=1994.053 | | E(DIHE)=1533.321 E(IMPR)=242.718 E(VDW )=366.515 E(ELEC)=-14996.823 | | E(HARM)=0.000 E(CDIH)=7.956 E(NCS )=0.000 E(NOE )=31.149 | | 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)=-1549.542 E(kin)=7143.780 temperature=499.606 | | Etotal =-8693.322 grad(E)=35.103 E(BOND)=2232.377 E(ANGL)=1994.670 | | E(DIHE)=1525.472 E(IMPR)=245.025 E(VDW )=407.137 E(ELEC)=-15136.792 | | E(HARM)=0.000 E(CDIH)=13.790 E(NCS )=0.000 E(NOE )=24.998 | | 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)=20.687 E(kin)=43.868 temperature=3.068 | | Etotal =46.205 grad(E)=0.207 E(BOND)=48.841 E(ANGL)=35.351 | | E(DIHE)=5.465 E(IMPR)=6.053 E(VDW )=60.911 E(ELEC)=77.116 | | E(HARM)=0.000 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=4.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1014.011 E(kin)=7162.294 temperature=500.901 | | Etotal =-8176.305 grad(E)=35.868 E(BOND)=2311.581 E(ANGL)=2003.157 | | E(DIHE)=1563.759 E(IMPR)=229.831 E(VDW )=467.772 E(ELEC)=-14803.004 | | E(HARM)=0.000 E(CDIH)=15.943 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=534.807 E(kin)=57.894 temperature=4.049 | | Etotal =534.313 grad(E)=0.748 E(BOND)=87.207 E(ANGL)=51.274 | | E(DIHE)=74.129 E(IMPR)=20.702 E(VDW )=78.836 E(ELEC)=403.119 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=7.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1367.748 E(kin)=7068.898 temperature=494.369 | | Etotal =-8436.647 grad(E)=35.403 E(BOND)=2233.336 E(ANGL)=2135.949 | | E(DIHE)=1531.927 E(IMPR)=243.110 E(VDW )=376.598 E(ELEC)=-15010.751 | | E(HARM)=0.000 E(CDIH)=13.891 E(NCS )=0.000 E(NOE )=39.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1444.828 E(kin)=7129.175 temperature=498.584 | | Etotal =-8574.003 grad(E)=35.219 E(BOND)=2239.510 E(ANGL)=2021.180 | | E(DIHE)=1528.349 E(IMPR)=248.887 E(VDW )=415.593 E(ELEC)=-15074.878 | | E(HARM)=0.000 E(CDIH)=16.185 E(NCS )=0.000 E(NOE )=31.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.514 E(kin)=44.289 temperature=3.097 | | Etotal =53.304 grad(E)=0.209 E(BOND)=40.245 E(ANGL)=39.337 | | E(DIHE)=6.289 E(IMPR)=9.061 E(VDW )=50.014 E(ELEC)=51.576 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=8.863 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1047.150 E(kin)=7159.747 temperature=500.722 | | Etotal =-8206.897 grad(E)=35.818 E(BOND)=2306.037 E(ANGL)=2004.543 | | E(DIHE)=1561.035 E(IMPR)=231.297 E(VDW )=463.759 E(ELEC)=-14823.917 | | E(HARM)=0.000 E(CDIH)=15.962 E(NCS )=0.000 E(NOE )=34.388 | | 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 650 steps ----------------------- | E(kin)+E(total)=526.558 E(kin)=57.643 temperature=4.031 | | Etotal =524.384 grad(E)=0.742 E(BOND)=86.681 E(ANGL)=50.685 | | E(DIHE)=71.865 E(IMPR)=20.681 E(VDW )=78.249 E(ELEC)=394.281 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=8.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1549.127 E(kin)=7238.298 temperature=506.216 | | Etotal =-8787.425 grad(E)=35.198 E(BOND)=2196.345 E(ANGL)=2017.030 | | E(DIHE)=1486.269 E(IMPR)=252.015 E(VDW )=380.221 E(ELEC)=-15161.661 | | E(HARM)=0.000 E(CDIH)=15.670 E(NCS )=0.000 E(NOE )=26.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1482.214 E(kin)=7176.366 temperature=501.885 | | Etotal =-8658.580 grad(E)=35.168 E(BOND)=2236.657 E(ANGL)=2008.806 | | E(DIHE)=1512.966 E(IMPR)=250.229 E(VDW )=342.820 E(ELEC)=-15058.559 | | E(HARM)=0.000 E(CDIH)=16.372 E(NCS )=0.000 E(NOE )=32.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.617 E(kin)=55.595 temperature=3.888 | | Etotal =88.668 grad(E)=0.243 E(BOND)=43.161 E(ANGL)=39.109 | | E(DIHE)=9.551 E(IMPR)=3.021 E(VDW )=22.500 E(ELEC)=67.544 | | E(HARM)=0.000 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=6.621 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1078.226 E(kin)=7160.934 temperature=500.805 | | Etotal =-8239.160 grad(E)=35.772 E(BOND)=2301.082 E(ANGL)=2004.848 | | E(DIHE)=1557.601 E(IMPR)=232.649 E(VDW )=455.120 E(ELEC)=-14840.678 | | E(HARM)=0.000 E(CDIH)=15.991 E(NCS )=0.000 E(NOE )=34.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=520.096 E(kin)=57.658 temperature=4.032 | | Etotal =519.067 grad(E)=0.737 E(BOND)=86.193 E(ANGL)=49.959 | | E(DIHE)=70.395 E(IMPR)=20.532 E(VDW )=81.803 E(ELEC)=385.138 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=7.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1658.267 E(kin)=7143.402 temperature=499.579 | | Etotal =-8801.669 grad(E)=35.048 E(BOND)=2257.661 E(ANGL)=1989.923 | | E(DIHE)=1525.022 E(IMPR)=236.914 E(VDW )=287.941 E(ELEC)=-15141.059 | | E(HARM)=0.000 E(CDIH)=14.526 E(NCS )=0.000 E(NOE )=27.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1649.862 E(kin)=7160.464 temperature=500.773 | | Etotal =-8810.326 grad(E)=34.917 E(BOND)=2209.808 E(ANGL)=1990.648 | | E(DIHE)=1509.381 E(IMPR)=240.263 E(VDW )=309.558 E(ELEC)=-15116.175 | | E(HARM)=0.000 E(CDIH)=17.954 E(NCS )=0.000 E(NOE )=28.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.261 E(kin)=43.955 temperature=3.074 | | Etotal =38.917 grad(E)=0.204 E(BOND)=46.669 E(ANGL)=21.405 | | E(DIHE)=10.946 E(IMPR)=7.221 E(VDW )=26.627 E(ELEC)=34.553 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=4.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1116.335 E(kin)=7160.902 temperature=500.803 | | Etotal =-8277.238 grad(E)=35.715 E(BOND)=2294.997 E(ANGL)=2003.901 | | E(DIHE)=1554.387 E(IMPR)=233.157 E(VDW )=445.416 E(ELEC)=-14859.044 | | E(HARM)=0.000 E(CDIH)=16.122 E(NCS )=0.000 E(NOE )=33.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=522.346 E(kin)=56.848 temperature=3.976 | | Etotal =521.410 grad(E)=0.745 E(BOND)=87.163 E(ANGL)=48.709 | | E(DIHE)=69.121 E(IMPR)=20.014 E(VDW )=87.243 E(ELEC)=378.476 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=7.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1768.404 E(kin)=7206.455 temperature=503.989 | | Etotal =-8974.859 grad(E)=34.332 E(BOND)=2138.920 E(ANGL)=1973.762 | | E(DIHE)=1517.671 E(IMPR)=243.315 E(VDW )=278.043 E(ELEC)=-15174.839 | | E(HARM)=0.000 E(CDIH)=18.479 E(NCS )=0.000 E(NOE )=29.791 | | 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)=-1747.754 E(kin)=7163.131 temperature=500.959 | | Etotal =-8910.885 grad(E)=34.807 E(BOND)=2193.131 E(ANGL)=1984.450 | | E(DIHE)=1514.702 E(IMPR)=239.121 E(VDW )=282.427 E(ELEC)=-15172.695 | | E(HARM)=0.000 E(CDIH)=17.100 E(NCS )=0.000 E(NOE )=30.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.179 E(kin)=41.545 temperature=2.906 | | Etotal =53.246 grad(E)=0.234 E(BOND)=39.801 E(ANGL)=13.542 | | E(DIHE)=12.438 E(IMPR)=5.885 E(VDW )=15.232 E(ELEC)=42.674 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=3.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1155.799 E(kin)=7161.042 temperature=500.813 | | Etotal =-8316.841 grad(E)=35.658 E(BOND)=2288.630 E(ANGL)=2002.685 | | E(DIHE)=1551.906 E(IMPR)=233.529 E(VDW )=435.229 E(ELEC)=-14878.647 | | E(HARM)=0.000 E(CDIH)=16.183 E(NCS )=0.000 E(NOE )=33.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=528.487 E(kin)=56.016 temperature=3.918 | | Etotal =527.807 grad(E)=0.756 E(BOND)=88.485 E(ANGL)=47.518 | | E(DIHE)=67.683 E(IMPR)=19.488 E(VDW )=93.309 E(ELEC)=374.392 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=7.735 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1814.395 E(kin)=7144.128 temperature=499.630 | | Etotal =-8958.522 grad(E)=34.501 E(BOND)=2194.536 E(ANGL)=1910.614 | | E(DIHE)=1496.937 E(IMPR)=232.751 E(VDW )=313.387 E(ELEC)=-15144.017 | | E(HARM)=0.000 E(CDIH)=14.528 E(NCS )=0.000 E(NOE )=22.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1774.839 E(kin)=7154.194 temperature=500.334 | | Etotal =-8929.034 grad(E)=34.762 E(BOND)=2194.478 E(ANGL)=1986.505 | | E(DIHE)=1501.864 E(IMPR)=236.547 E(VDW )=324.580 E(ELEC)=-15218.691 | | E(HARM)=0.000 E(CDIH)=14.615 E(NCS )=0.000 E(NOE )=31.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.678 E(kin)=34.153 temperature=2.389 | | Etotal =42.633 grad(E)=0.233 E(BOND)=37.783 E(ANGL)=40.338 | | E(DIHE)=4.696 E(IMPR)=9.426 E(VDW )=23.286 E(ELEC)=47.236 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=2.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1192.213 E(kin)=7160.639 temperature=500.785 | | Etotal =-8352.852 grad(E)=35.605 E(BOND)=2283.092 E(ANGL)=2001.734 | | E(DIHE)=1548.963 E(IMPR)=233.707 E(VDW )=428.720 E(ELEC)=-14898.650 | | E(HARM)=0.000 E(CDIH)=16.091 E(NCS )=0.000 E(NOE )=33.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=533.029 E(kin)=54.995 temperature=3.846 | | Etotal =532.023 grad(E)=0.766 E(BOND)=89.128 E(ANGL)=47.279 | | E(DIHE)=66.720 E(IMPR)=19.057 E(VDW )=94.362 E(ELEC)=372.099 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=7.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1819.514 E(kin)=7231.906 temperature=505.769 | | Etotal =-9051.420 grad(E)=34.493 E(BOND)=2105.699 E(ANGL)=1964.133 | | E(DIHE)=1489.206 E(IMPR)=240.877 E(VDW )=404.281 E(ELEC)=-15297.211 | | E(HARM)=0.000 E(CDIH)=13.378 E(NCS )=0.000 E(NOE )=28.217 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1794.539 E(kin)=7152.362 temperature=500.206 | | Etotal =-8946.901 grad(E)=34.807 E(BOND)=2192.877 E(ANGL)=1967.253 | | E(DIHE)=1485.428 E(IMPR)=240.874 E(VDW )=384.039 E(ELEC)=-15261.167 | | E(HARM)=0.000 E(CDIH)=16.412 E(NCS )=0.000 E(NOE )=27.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.739 E(kin)=36.591 temperature=2.559 | | Etotal =39.884 grad(E)=0.242 E(BOND)=37.502 E(ANGL)=26.192 | | E(DIHE)=7.170 E(IMPR)=8.441 E(VDW )=38.071 E(ELEC)=54.932 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=3.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1225.676 E(kin)=7160.179 temperature=500.753 | | Etotal =-8385.855 grad(E)=35.561 E(BOND)=2278.080 E(ANGL)=1999.818 | | E(DIHE)=1545.433 E(IMPR)=234.105 E(VDW )=426.238 E(ELEC)=-14918.790 | | E(HARM)=0.000 E(CDIH)=16.109 E(NCS )=0.000 E(NOE )=33.152 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=536.082 E(kin)=54.170 temperature=3.788 | | Etotal =534.723 grad(E)=0.768 E(BOND)=89.486 E(ANGL)=47.028 | | E(DIHE)=66.475 E(IMPR)=18.699 E(VDW )=92.708 E(ELEC)=371.252 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=7.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1838.644 E(kin)=7185.086 temperature=502.495 | | Etotal =-9023.730 grad(E)=34.844 E(BOND)=2169.378 E(ANGL)=1932.351 | | E(DIHE)=1485.274 E(IMPR)=237.450 E(VDW )=304.761 E(ELEC)=-15198.942 | | E(HARM)=0.000 E(CDIH)=21.740 E(NCS )=0.000 E(NOE )=24.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1882.566 E(kin)=7150.788 temperature=500.096 | | Etotal =-9033.354 grad(E)=34.756 E(BOND)=2187.628 E(ANGL)=2003.616 | | E(DIHE)=1483.524 E(IMPR)=238.036 E(VDW )=365.267 E(ELEC)=-15351.478 | | E(HARM)=0.000 E(CDIH)=16.365 E(NCS )=0.000 E(NOE )=23.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.140 E(kin)=44.282 temperature=3.097 | | Etotal =47.170 grad(E)=0.311 E(BOND)=33.282 E(ANGL)=37.724 | | E(DIHE)=10.604 E(IMPR)=5.730 E(VDW )=34.518 E(ELEC)=73.728 | | E(HARM)=0.000 E(CDIH)=4.138 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 950 steps ----------------------------- | E(kin)+E(total)=-1260.249 E(kin)=7159.685 temperature=500.718 | | Etotal =-8419.934 grad(E)=35.518 E(BOND)=2273.319 E(ANGL)=2000.018 | | E(DIHE)=1542.174 E(IMPR)=234.312 E(VDW )=423.029 E(ELEC)=-14941.563 | | E(HARM)=0.000 E(CDIH)=16.122 E(NCS )=0.000 E(NOE )=32.654 | | 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 950 steps ----------------------- | E(kin)+E(total)=542.037 E(kin)=53.736 temperature=3.758 | | Etotal =540.279 grad(E)=0.772 E(BOND)=89.735 E(ANGL)=46.592 | | E(DIHE)=66.207 E(IMPR)=18.268 E(VDW )=91.600 E(ELEC)=374.427 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=7.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1790.684 E(kin)=7214.065 temperature=504.521 | | Etotal =-9004.750 grad(E)=34.548 E(BOND)=2116.768 E(ANGL)=1995.298 | | E(DIHE)=1495.751 E(IMPR)=241.885 E(VDW )=287.021 E(ELEC)=-15189.086 | | E(HARM)=0.000 E(CDIH)=15.291 E(NCS )=0.000 E(NOE )=32.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1803.084 E(kin)=7144.203 temperature=499.635 | | Etotal =-8947.287 grad(E)=34.829 E(BOND)=2192.628 E(ANGL)=1983.814 | | E(DIHE)=1488.353 E(IMPR)=242.825 E(VDW )=288.951 E(ELEC)=-15192.931 | | E(HARM)=0.000 E(CDIH)=16.955 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 50 steps ----------------------- | E(kin)+E(total)=67.039 E(kin)=54.945 temperature=3.843 | | Etotal =81.412 grad(E)=0.221 E(BOND)=36.916 E(ANGL)=47.339 | | E(DIHE)=12.228 E(IMPR)=4.676 E(VDW )=21.660 E(ELEC)=27.040 | | E(HARM)=0.000 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=5.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1287.391 E(kin)=7158.911 temperature=500.664 | | Etotal =-8446.302 grad(E)=35.484 E(BOND)=2269.285 E(ANGL)=1999.208 | | E(DIHE)=1539.483 E(IMPR)=234.738 E(VDW )=416.325 E(ELEC)=-14954.131 | | E(HARM)=0.000 E(CDIH)=16.164 E(NCS )=0.000 E(NOE )=32.627 | | 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 1000 steps ----------------------- | E(kin)+E(total)=541.605 E(kin)=53.903 temperature=3.770 | | Etotal =539.303 grad(E)=0.769 E(BOND)=89.595 E(ANGL)=46.763 | | E(DIHE)=65.645 E(IMPR)=17.933 E(VDW )=94.066 E(ELEC)=369.085 | | E(HARM)=0.000 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=7.576 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1830.230 E(kin)=7081.564 temperature=495.255 | | Etotal =-8911.794 grad(E)=35.361 E(BOND)=2260.736 E(ANGL)=1967.686 | | E(DIHE)=1479.239 E(IMPR)=235.468 E(VDW )=259.402 E(ELEC)=-15161.453 | | E(HARM)=0.000 E(CDIH)=21.821 E(NCS )=0.000 E(NOE )=25.308 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1837.742 E(kin)=7152.993 temperature=500.250 | | Etotal =-8990.735 grad(E)=34.769 E(BOND)=2191.960 E(ANGL)=1973.026 | | E(DIHE)=1493.235 E(IMPR)=234.637 E(VDW )=284.173 E(ELEC)=-15208.287 | | E(HARM)=0.000 E(CDIH)=17.079 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.821 E(kin)=40.385 temperature=2.824 | | Etotal =43.739 grad(E)=0.285 E(BOND)=41.206 E(ANGL)=33.430 | | E(DIHE)=5.470 E(IMPR)=4.021 E(VDW )=26.583 E(ELEC)=41.742 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=3.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1313.598 E(kin)=7158.629 temperature=500.644 | | Etotal =-8472.227 grad(E)=35.450 E(BOND)=2265.602 E(ANGL)=1997.961 | | E(DIHE)=1537.281 E(IMPR)=234.733 E(VDW )=410.032 E(ELEC)=-14966.234 | | E(HARM)=0.000 E(CDIH)=16.207 E(NCS )=0.000 E(NOE )=32.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=541.418 E(kin)=53.352 temperature=3.731 | | Etotal =539.009 grad(E)=0.769 E(BOND)=89.426 E(ANGL)=46.551 | | E(DIHE)=64.826 E(IMPR)=17.523 E(VDW )=96.191 E(ELEC)=364.348 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=7.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1867.515 E(kin)=7146.601 temperature=499.803 | | Etotal =-9014.116 grad(E)=34.980 E(BOND)=2158.837 E(ANGL)=2037.815 | | E(DIHE)=1470.015 E(IMPR)=247.442 E(VDW )=240.843 E(ELEC)=-15212.347 | | E(HARM)=0.000 E(CDIH)=21.321 E(NCS )=0.000 E(NOE )=21.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1832.280 E(kin)=7155.111 temperature=500.398 | | Etotal =-8987.392 grad(E)=34.799 E(BOND)=2197.757 E(ANGL)=1984.027 | | E(DIHE)=1484.322 E(IMPR)=234.408 E(VDW )=307.868 E(ELEC)=-15235.195 | | E(HARM)=0.000 E(CDIH)=15.705 E(NCS )=0.000 E(NOE )=23.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.250 E(kin)=35.352 temperature=2.472 | | Etotal =44.214 grad(E)=0.270 E(BOND)=37.926 E(ANGL)=29.306 | | E(DIHE)=6.562 E(IMPR)=6.114 E(VDW )=28.935 E(ELEC)=50.356 | | E(HARM)=0.000 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=2.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1337.174 E(kin)=7158.469 temperature=500.633 | | Etotal =-8495.644 grad(E)=35.420 E(BOND)=2262.519 E(ANGL)=1997.328 | | E(DIHE)=1534.874 E(IMPR)=234.718 E(VDW )=405.388 E(ELEC)=-14978.459 | | E(HARM)=0.000 E(CDIH)=16.184 E(NCS )=0.000 E(NOE )=31.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=539.913 E(kin)=52.672 temperature=3.684 | | Etotal =537.521 grad(E)=0.765 E(BOND)=88.874 E(ANGL)=46.000 | | E(DIHE)=64.305 E(IMPR)=17.169 E(VDW )=96.556 E(ELEC)=360.512 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=7.734 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1895.342 E(kin)=7094.747 temperature=496.177 | | Etotal =-8990.089 grad(E)=34.770 E(BOND)=2206.962 E(ANGL)=2034.701 | | E(DIHE)=1485.799 E(IMPR)=242.408 E(VDW )=301.916 E(ELEC)=-15306.786 | | E(HARM)=0.000 E(CDIH)=11.571 E(NCS )=0.000 E(NOE )=33.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1881.121 E(kin)=7151.445 temperature=500.142 | | Etotal =-9032.566 grad(E)=34.764 E(BOND)=2189.603 E(ANGL)=1992.088 | | E(DIHE)=1468.936 E(IMPR)=240.980 E(VDW )=207.650 E(ELEC)=-15176.332 | | E(HARM)=0.000 E(CDIH)=15.196 E(NCS )=0.000 E(NOE )=29.313 | | 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)=17.421 E(kin)=39.388 temperature=2.755 | | Etotal =42.511 grad(E)=0.311 E(BOND)=31.009 E(ANGL)=27.362 | | E(DIHE)=12.040 E(IMPR)=7.408 E(VDW )=53.941 E(ELEC)=71.525 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=6.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1360.824 E(kin)=7158.164 temperature=500.612 | | Etotal =-8518.988 grad(E)=35.392 E(BOND)=2259.348 E(ANGL)=1997.100 | | E(DIHE)=1532.007 E(IMPR)=234.990 E(VDW )=396.791 E(ELEC)=-14987.062 | | E(HARM)=0.000 E(CDIH)=16.141 E(NCS )=0.000 E(NOE )=31.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=539.583 E(kin)=52.185 temperature=3.650 | | Etotal =537.061 grad(E)=0.763 E(BOND)=88.420 E(ANGL)=45.361 | | E(DIHE)=64.362 E(IMPR)=16.911 E(VDW )=103.297 E(ELEC)=355.203 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=7.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1759.792 E(kin)=7082.937 temperature=495.351 | | Etotal =-8842.728 grad(E)=34.979 E(BOND)=2213.671 E(ANGL)=2083.023 | | E(DIHE)=1498.576 E(IMPR)=249.688 E(VDW )=199.511 E(ELEC)=-15132.106 | | E(HARM)=0.000 E(CDIH)=13.812 E(NCS )=0.000 E(NOE )=31.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1823.911 E(kin)=7132.072 temperature=498.787 | | Etotal =-8955.983 grad(E)=34.782 E(BOND)=2201.086 E(ANGL)=2016.960 | | E(DIHE)=1486.801 E(IMPR)=238.356 E(VDW )=267.010 E(ELEC)=-15210.819 | | E(HARM)=0.000 E(CDIH)=15.071 E(NCS )=0.000 E(NOE )=29.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.440 E(kin)=43.758 temperature=3.060 | | Etotal =49.583 grad(E)=0.234 E(BOND)=31.652 E(ANGL)=41.149 | | E(DIHE)=8.993 E(IMPR)=6.881 E(VDW )=26.273 E(ELEC)=55.427 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=3.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1380.120 E(kin)=7157.077 temperature=500.536 | | Etotal =-8537.196 grad(E)=35.366 E(BOND)=2256.921 E(ANGL)=1997.927 | | E(DIHE)=1530.123 E(IMPR)=235.131 E(VDW )=391.383 E(ELEC)=-14996.386 | | E(HARM)=0.000 E(CDIH)=16.097 E(NCS )=0.000 E(NOE )=31.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=536.296 E(kin)=52.123 temperature=3.645 | | Etotal =533.052 grad(E)=0.758 E(BOND)=87.576 E(ANGL)=45.368 | | E(DIHE)=63.677 E(IMPR)=16.628 E(VDW )=104.532 E(ELEC)=350.769 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=7.579 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1770.283 E(kin)=7195.294 temperature=503.208 | | Etotal =-8965.577 grad(E)=34.673 E(BOND)=2198.664 E(ANGL)=1928.946 | | E(DIHE)=1492.348 E(IMPR)=250.275 E(VDW )=196.450 E(ELEC)=-15069.693 | | E(HARM)=0.000 E(CDIH)=16.686 E(NCS )=0.000 E(NOE )=20.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1807.735 E(kin)=7152.707 temperature=500.230 | | Etotal =-8960.442 grad(E)=34.796 E(BOND)=2209.716 E(ANGL)=1974.629 | | E(DIHE)=1493.778 E(IMPR)=243.089 E(VDW )=204.278 E(ELEC)=-15129.278 | | E(HARM)=0.000 E(CDIH)=15.926 E(NCS )=0.000 E(NOE )=27.421 | | 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)=31.285 E(kin)=51.881 temperature=3.628 | | Etotal =52.183 grad(E)=0.184 E(BOND)=35.109 E(ANGL)=38.277 | | E(DIHE)=7.700 E(IMPR)=8.562 E(VDW )=46.825 E(ELEC)=57.242 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=5.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1397.224 E(kin)=7156.902 temperature=500.523 | | Etotal =-8554.126 grad(E)=35.344 E(BOND)=2255.033 E(ANGL)=1996.995 | | E(DIHE)=1528.670 E(IMPR)=235.449 E(VDW )=383.899 E(ELEC)=-15001.701 | | E(HARM)=0.000 E(CDIH)=16.090 E(NCS )=0.000 E(NOE )=31.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=532.137 E(kin)=52.120 temperature=3.645 | | Etotal =528.929 grad(E)=0.752 E(BOND)=86.589 E(ANGL)=45.336 | | E(DIHE)=62.815 E(IMPR)=16.456 E(VDW )=109.188 E(ELEC)=344.858 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=7.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1724.605 E(kin)=7127.832 temperature=498.490 | | Etotal =-8852.436 grad(E)=34.891 E(BOND)=2211.865 E(ANGL)=1977.187 | | E(DIHE)=1489.535 E(IMPR)=256.822 E(VDW )=222.622 E(ELEC)=-15042.018 | | E(HARM)=0.000 E(CDIH)=10.391 E(NCS )=0.000 E(NOE )=21.160 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1809.510 E(kin)=7143.420 temperature=499.581 | | Etotal =-8952.930 grad(E)=34.842 E(BOND)=2206.723 E(ANGL)=1950.060 | | E(DIHE)=1475.538 E(IMPR)=239.824 E(VDW )=232.359 E(ELEC)=-15094.653 | | E(HARM)=0.000 E(CDIH)=13.175 E(NCS )=0.000 E(NOE )=24.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.035 E(kin)=55.124 temperature=3.855 | | Etotal =88.199 grad(E)=0.232 E(BOND)=32.828 E(ANGL)=30.942 | | E(DIHE)=6.704 E(IMPR)=8.172 E(VDW )=18.052 E(ELEC)=56.817 | | E(HARM)=0.000 E(CDIH)=3.010 E(NCS )=0.000 E(NOE )=5.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1413.081 E(kin)=7156.383 temperature=500.487 | | Etotal =-8569.465 grad(E)=35.324 E(BOND)=2253.175 E(ANGL)=1995.190 | | E(DIHE)=1526.626 E(IMPR)=235.617 E(VDW )=378.071 E(ELEC)=-15005.276 | | E(HARM)=0.000 E(CDIH)=15.978 E(NCS )=0.000 E(NOE )=31.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=527.966 E(kin)=52.303 temperature=3.658 | | Etotal =524.583 grad(E)=0.745 E(BOND)=85.657 E(ANGL)=45.767 | | E(DIHE)=62.451 E(IMPR)=16.238 E(VDW )=111.019 E(ELEC)=338.816 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=7.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1783.267 E(kin)=7177.814 temperature=501.986 | | Etotal =-8961.081 grad(E)=34.518 E(BOND)=2188.299 E(ANGL)=2012.239 | | E(DIHE)=1502.767 E(IMPR)=231.279 E(VDW )=191.392 E(ELEC)=-15141.177 | | E(HARM)=0.000 E(CDIH)=20.503 E(NCS )=0.000 E(NOE )=33.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1733.383 E(kin)=7156.801 temperature=500.516 | | Etotal =-8890.183 grad(E)=34.929 E(BOND)=2213.178 E(ANGL)=2004.295 | | E(DIHE)=1491.988 E(IMPR)=239.864 E(VDW )=209.857 E(ELEC)=-15086.803 | | E(HARM)=0.000 E(CDIH)=14.998 E(NCS )=0.000 E(NOE )=22.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.006 E(kin)=45.203 temperature=3.161 | | Etotal =50.566 grad(E)=0.259 E(BOND)=34.895 E(ANGL)=32.654 | | E(DIHE)=8.218 E(IMPR)=6.215 E(VDW )=16.951 E(ELEC)=20.998 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=5.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1424.944 E(kin)=7156.399 temperature=500.488 | | Etotal =-8581.343 grad(E)=35.310 E(BOND)=2251.693 E(ANGL)=1995.527 | | E(DIHE)=1525.343 E(IMPR)=235.775 E(VDW )=371.841 E(ELEC)=-15008.296 | | E(HARM)=0.000 E(CDIH)=15.942 E(NCS )=0.000 E(NOE )=30.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=521.636 E(kin)=52.057 temperature=3.641 | | Etotal =518.419 grad(E)=0.737 E(BOND)=84.661 E(ANGL)=45.381 | | E(DIHE)=61.652 E(IMPR)=15.999 E(VDW )=113.528 E(ELEC)=332.863 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=7.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1777.412 E(kin)=7079.955 temperature=495.142 | | Etotal =-8857.367 grad(E)=35.238 E(BOND)=2266.827 E(ANGL)=2061.496 | | E(DIHE)=1472.126 E(IMPR)=224.488 E(VDW )=189.961 E(ELEC)=-15117.825 | | E(HARM)=0.000 E(CDIH)=9.507 E(NCS )=0.000 E(NOE )=36.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1758.616 E(kin)=7147.430 temperature=499.861 | | Etotal =-8906.045 grad(E)=34.991 E(BOND)=2215.073 E(ANGL)=1999.991 | | E(DIHE)=1493.316 E(IMPR)=233.817 E(VDW )=193.389 E(ELEC)=-15093.484 | | E(HARM)=0.000 E(CDIH)=16.288 E(NCS )=0.000 E(NOE )=35.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.857 E(kin)=29.444 temperature=2.059 | | Etotal =30.844 grad(E)=0.194 E(BOND)=38.262 E(ANGL)=28.832 | | E(DIHE)=10.924 E(IMPR)=9.275 E(VDW )=36.564 E(ELEC)=62.136 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=5.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1436.861 E(kin)=7156.078 temperature=500.466 | | Etotal =-8592.940 grad(E)=35.298 E(BOND)=2250.385 E(ANGL)=1995.687 | | E(DIHE)=1524.199 E(IMPR)=235.705 E(VDW )=365.467 E(ELEC)=-15011.338 | | E(HARM)=0.000 E(CDIH)=15.954 E(NCS )=0.000 E(NOE )=31.001 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=515.973 E(kin)=51.448 temperature=3.598 | | Etotal =512.664 grad(E)=0.727 E(BOND)=83.726 E(ANGL)=44.903 | | E(DIHE)=60.867 E(IMPR)=15.812 E(VDW )=116.502 E(ELEC)=327.458 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=7.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1791.905 E(kin)=7157.625 temperature=500.574 | | Etotal =-8949.530 grad(E)=34.832 E(BOND)=2203.245 E(ANGL)=1995.843 | | E(DIHE)=1496.123 E(IMPR)=235.394 E(VDW )=188.904 E(ELEC)=-15112.767 | | E(HARM)=0.000 E(CDIH)=21.608 E(NCS )=0.000 E(NOE )=22.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1733.166 E(kin)=7152.506 temperature=500.216 | | Etotal =-8885.672 grad(E)=35.012 E(BOND)=2221.244 E(ANGL)=1999.491 | | E(DIHE)=1494.170 E(IMPR)=233.570 E(VDW )=206.393 E(ELEC)=-15086.236 | | E(HARM)=0.000 E(CDIH)=15.142 E(NCS )=0.000 E(NOE )=30.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.785 E(kin)=48.718 temperature=3.407 | | Etotal =65.851 grad(E)=0.202 E(BOND)=32.087 E(ANGL)=39.086 | | E(DIHE)=8.583 E(IMPR)=4.499 E(VDW )=19.631 E(ELEC)=25.525 | | E(HARM)=0.000 E(CDIH)=5.110 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 1450 steps ----------------------------- | E(kin)+E(total)=-1447.079 E(kin)=7155.955 temperature=500.457 | | Etotal =-8603.034 grad(E)=35.288 E(BOND)=2249.380 E(ANGL)=1995.818 | | E(DIHE)=1523.164 E(IMPR)=235.631 E(VDW )=359.982 E(ELEC)=-15013.921 | | E(HARM)=0.000 E(CDIH)=15.926 E(NCS )=0.000 E(NOE )=30.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=509.951 E(kin)=51.361 temperature=3.592 | | Etotal =506.719 grad(E)=0.717 E(BOND)=82.656 E(ANGL)=44.720 | | E(DIHE)=60.080 E(IMPR)=15.565 E(VDW )=118.154 E(ELEC)=322.088 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=7.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1801.191 E(kin)=7179.174 temperature=502.081 | | Etotal =-8980.365 grad(E)=34.706 E(BOND)=2166.573 E(ANGL)=2049.962 | | E(DIHE)=1490.712 E(IMPR)=249.359 E(VDW )=97.948 E(ELEC)=-15081.962 | | E(HARM)=0.000 E(CDIH)=19.638 E(NCS )=0.000 E(NOE )=27.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1776.568 E(kin)=7150.870 temperature=500.102 | | Etotal =-8927.438 grad(E)=34.918 E(BOND)=2208.731 E(ANGL)=1989.955 | | E(DIHE)=1498.884 E(IMPR)=245.960 E(VDW )=180.625 E(ELEC)=-15091.462 | | E(HARM)=0.000 E(CDIH)=15.689 E(NCS )=0.000 E(NOE )=24.179 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.824 E(kin)=45.266 temperature=3.166 | | Etotal =56.271 grad(E)=0.237 E(BOND)=36.183 E(ANGL)=33.483 | | E(DIHE)=5.938 E(IMPR)=6.232 E(VDW )=49.794 E(ELEC)=29.082 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=4.142 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1458.062 E(kin)=7155.786 temperature=500.445 | | Etotal =-8613.847 grad(E)=35.276 E(BOND)=2248.025 E(ANGL)=1995.623 | | E(DIHE)=1522.355 E(IMPR)=235.975 E(VDW )=354.003 E(ELEC)=-15016.506 | | E(HARM)=0.000 E(CDIH)=15.918 E(NCS )=0.000 E(NOE )=30.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=504.903 E(kin)=51.177 temperature=3.579 | | Etotal =501.699 grad(E)=0.710 E(BOND)=81.861 E(ANGL)=44.404 | | E(DIHE)=59.240 E(IMPR)=15.457 E(VDW )=120.890 E(ELEC)=317.024 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=7.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1710.540 E(kin)=7207.942 temperature=504.093 | | Etotal =-8918.481 grad(E)=34.682 E(BOND)=2193.452 E(ANGL)=1944.024 | | E(DIHE)=1485.942 E(IMPR)=225.070 E(VDW )=214.219 E(ELEC)=-15013.946 | | E(HARM)=0.000 E(CDIH)=10.239 E(NCS )=0.000 E(NOE )=22.517 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1807.008 E(kin)=7139.507 temperature=499.307 | | Etotal =-8946.514 grad(E)=34.850 E(BOND)=2204.208 E(ANGL)=1965.109 | | E(DIHE)=1489.777 E(IMPR)=229.417 E(VDW )=164.205 E(ELEC)=-15040.336 | | E(HARM)=0.000 E(CDIH)=15.422 E(NCS )=0.000 E(NOE )=25.683 | | 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)=39.403 E(kin)=49.689 temperature=3.475 | | Etotal =67.025 grad(E)=0.259 E(BOND)=41.559 E(ANGL)=27.541 | | E(DIHE)=4.256 E(IMPR)=13.969 E(VDW )=42.650 E(ELEC)=48.223 | | E(HARM)=0.000 E(CDIH)=4.005 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1469.318 E(kin)=7155.261 temperature=500.409 | | Etotal =-8624.578 grad(E)=35.262 E(BOND)=2246.612 E(ANGL)=1994.638 | | E(DIHE)=1521.304 E(IMPR)=235.764 E(VDW )=347.881 E(ELEC)=-15017.274 | | E(HARM)=0.000 E(CDIH)=15.902 E(NCS )=0.000 E(NOE )=30.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=500.555 E(kin)=51.211 temperature=3.581 | | Etotal =497.174 grad(E)=0.704 E(BOND)=81.245 E(ANGL)=44.291 | | E(DIHE)=58.566 E(IMPR)=15.455 E(VDW )=123.799 E(ELEC)=312.018 | | E(HARM)=0.000 E(CDIH)=4.334 E(NCS )=0.000 E(NOE )=7.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1749.175 E(kin)=7117.993 temperature=497.802 | | Etotal =-8867.168 grad(E)=34.865 E(BOND)=2222.896 E(ANGL)=1949.279 | | E(DIHE)=1503.400 E(IMPR)=237.138 E(VDW )=106.658 E(ELEC)=-14927.282 | | E(HARM)=0.000 E(CDIH)=13.140 E(NCS )=0.000 E(NOE )=27.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1758.847 E(kin)=7151.713 temperature=500.161 | | Etotal =-8910.560 grad(E)=34.913 E(BOND)=2207.374 E(ANGL)=1992.326 | | E(DIHE)=1483.149 E(IMPR)=230.475 E(VDW )=170.843 E(ELEC)=-15028.408 | | E(HARM)=0.000 E(CDIH)=15.367 E(NCS )=0.000 E(NOE )=18.313 | | 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)=34.312 E(kin)=40.570 temperature=2.837 | | Etotal =49.924 grad(E)=0.249 E(BOND)=39.828 E(ANGL)=34.305 | | E(DIHE)=8.023 E(IMPR)=5.093 E(VDW )=49.620 E(ELEC)=58.064 | | E(HARM)=0.000 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=6.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1478.366 E(kin)=7155.150 temperature=500.401 | | Etotal =-8633.515 grad(E)=35.251 E(BOND)=2245.386 E(ANGL)=1994.566 | | E(DIHE)=1520.111 E(IMPR)=235.599 E(VDW )=342.348 E(ELEC)=-15017.622 | | E(HARM)=0.000 E(CDIH)=15.885 E(NCS )=0.000 E(NOE )=30.212 | | 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 1600 steps ----------------------- | E(kin)+E(total)=495.278 E(kin)=50.916 temperature=3.561 | | Etotal =491.947 grad(E)=0.697 E(BOND)=80.564 E(ANGL)=44.015 | | E(DIHE)=58.042 E(IMPR)=15.266 E(VDW )=125.988 E(ELEC)=307.281 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=7.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1686.758 E(kin)=7202.247 temperature=503.695 | | Etotal =-8889.005 grad(E)=34.631 E(BOND)=2168.267 E(ANGL)=1985.655 | | E(DIHE)=1468.903 E(IMPR)=240.455 E(VDW )=215.793 E(ELEC)=-15012.770 | | E(HARM)=0.000 E(CDIH)=19.526 E(NCS )=0.000 E(NOE )=25.167 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1717.836 E(kin)=7143.936 temperature=499.617 | | Etotal =-8861.773 grad(E)=34.948 E(BOND)=2208.665 E(ANGL)=2038.087 | | E(DIHE)=1483.608 E(IMPR)=235.060 E(VDW )=197.246 E(ELEC)=-15070.770 | | E(HARM)=0.000 E(CDIH)=18.542 E(NCS )=0.000 E(NOE )=27.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.772 E(kin)=36.100 temperature=2.525 | | Etotal =39.538 grad(E)=0.218 E(BOND)=30.771 E(ANGL)=43.042 | | E(DIHE)=12.879 E(IMPR)=8.254 E(VDW )=46.469 E(ELEC)=54.899 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=3.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1485.622 E(kin)=7154.810 temperature=500.377 | | Etotal =-8640.432 grad(E)=35.242 E(BOND)=2244.273 E(ANGL)=1995.885 | | E(DIHE)=1519.005 E(IMPR)=235.582 E(VDW )=337.951 E(ELEC)=-15019.233 | | E(HARM)=0.000 E(CDIH)=15.966 E(NCS )=0.000 E(NOE )=30.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=489.452 E(kin)=50.567 temperature=3.536 | | Etotal =486.062 grad(E)=0.689 E(BOND)=79.764 E(ANGL)=44.614 | | E(DIHE)=57.541 E(IMPR)=15.101 E(VDW )=126.792 E(ELEC)=302.878 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=7.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1704.631 E(kin)=7109.296 temperature=497.194 | | Etotal =-8813.927 grad(E)=34.841 E(BOND)=2215.231 E(ANGL)=2097.206 | | E(DIHE)=1469.998 E(IMPR)=233.391 E(VDW )=215.376 E(ELEC)=-15077.585 | | E(HARM)=0.000 E(CDIH)=8.019 E(NCS )=0.000 E(NOE )=24.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1685.868 E(kin)=7149.012 temperature=499.972 | | Etotal =-8834.880 grad(E)=34.998 E(BOND)=2201.598 E(ANGL)=2053.155 | | E(DIHE)=1463.279 E(IMPR)=239.735 E(VDW )=188.312 E(ELEC)=-15021.910 | | E(HARM)=0.000 E(CDIH)=15.491 E(NCS )=0.000 E(NOE )=25.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.563 E(kin)=50.030 temperature=3.499 | | Etotal =52.065 grad(E)=0.383 E(BOND)=42.112 E(ANGL)=35.882 | | E(DIHE)=7.740 E(IMPR)=6.495 E(VDW )=23.506 E(ELEC)=24.082 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=3.280 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-1491.512 E(kin)=7154.639 temperature=500.365 | | Etotal =-8646.151 grad(E)=35.235 E(BOND)=2243.018 E(ANGL)=1997.569 | | E(DIHE)=1517.366 E(IMPR)=235.704 E(VDW )=333.550 E(ELEC)=-15019.312 | | E(HARM)=0.000 E(CDIH)=15.952 E(NCS )=0.000 E(NOE )=30.001 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=483.396 E(kin)=50.561 temperature=3.536 | | Etotal =480.069 grad(E)=0.683 E(BOND)=79.242 E(ANGL)=45.424 | | E(DIHE)=57.480 E(IMPR)=14.936 E(VDW )=127.510 E(ELEC)=298.419 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=7.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1737.791 E(kin)=7138.040 temperature=499.204 | | Etotal =-8875.832 grad(E)=35.145 E(BOND)=2246.146 E(ANGL)=2040.434 | | E(DIHE)=1466.647 E(IMPR)=233.299 E(VDW )=253.182 E(ELEC)=-15155.598 | | E(HARM)=0.000 E(CDIH)=20.307 E(NCS )=0.000 E(NOE )=19.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1743.519 E(kin)=7155.841 temperature=500.449 | | Etotal =-8899.360 grad(E)=34.952 E(BOND)=2208.244 E(ANGL)=2048.950 | | E(DIHE)=1460.433 E(IMPR)=232.345 E(VDW )=228.290 E(ELEC)=-15120.771 | | E(HARM)=0.000 E(CDIH)=17.988 E(NCS )=0.000 E(NOE )=25.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.234 E(kin)=44.159 temperature=3.088 | | Etotal =45.597 grad(E)=0.274 E(BOND)=33.014 E(ANGL)=33.858 | | E(DIHE)=8.327 E(IMPR)=5.433 E(VDW )=15.552 E(ELEC)=32.723 | | E(HARM)=0.000 E(CDIH)=6.300 E(NCS )=0.000 E(NOE )=6.011 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1498.712 E(kin)=7154.674 temperature=500.368 | | Etotal =-8653.386 grad(E)=35.227 E(BOND)=2242.024 E(ANGL)=1999.037 | | E(DIHE)=1515.739 E(IMPR)=235.608 E(VDW )=330.543 E(ELEC)=-15022.210 | | E(HARM)=0.000 E(CDIH)=16.010 E(NCS )=0.000 E(NOE )=29.862 | | 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 1750 steps ----------------------- | E(kin)+E(total)=478.310 E(kin)=50.390 temperature=3.524 | | Etotal =475.101 grad(E)=0.677 E(BOND)=78.515 E(ANGL)=45.939 | | E(DIHE)=57.459 E(IMPR)=14.760 E(VDW )=126.920 E(ELEC)=294.662 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=7.798 | | 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 573660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1843.380 E(kin)=7104.318 temperature=496.846 | | Etotal =-8947.698 grad(E)=34.829 E(BOND)=2231.684 E(ANGL)=1997.264 | | E(DIHE)=1459.624 E(IMPR)=230.827 E(VDW )=263.402 E(ELEC)=-15180.110 | | E(HARM)=0.000 E(CDIH)=20.106 E(NCS )=0.000 E(NOE )=29.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1784.626 E(kin)=7160.534 temperature=500.778 | | Etotal =-8945.161 grad(E)=34.934 E(BOND)=2207.729 E(ANGL)=2029.905 | | E(DIHE)=1462.498 E(IMPR)=237.107 E(VDW )=272.502 E(ELEC)=-15196.282 | | E(HARM)=0.000 E(CDIH)=15.837 E(NCS )=0.000 E(NOE )=25.542 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.444 E(kin)=45.022 temperature=3.149 | | Etotal =72.280 grad(E)=0.292 E(BOND)=28.351 E(ANGL)=48.140 | | E(DIHE)=6.043 E(IMPR)=9.436 E(VDW )=36.203 E(ELEC)=24.892 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=6.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1506.654 E(kin)=7154.836 temperature=500.379 | | Etotal =-8661.491 grad(E)=35.219 E(BOND)=2241.072 E(ANGL)=1999.895 | | E(DIHE)=1514.261 E(IMPR)=235.650 E(VDW )=328.931 E(ELEC)=-15027.046 | | E(HARM)=0.000 E(CDIH)=16.005 E(NCS )=0.000 E(NOE )=29.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=474.058 E(kin)=50.258 temperature=3.515 | | Etotal =471.057 grad(E)=0.671 E(BOND)=77.765 E(ANGL)=46.281 | | E(DIHE)=57.335 E(IMPR)=14.641 E(VDW )=125.653 E(ELEC)=291.975 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=7.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1932.694 E(kin)=7164.733 temperature=501.071 | | Etotal =-9097.427 grad(E)=35.003 E(BOND)=2206.337 E(ANGL)=2059.675 | | E(DIHE)=1455.878 E(IMPR)=238.769 E(VDW )=227.072 E(ELEC)=-15329.492 | | E(HARM)=0.000 E(CDIH)=22.335 E(NCS )=0.000 E(NOE )=21.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1861.079 E(kin)=7162.778 temperature=500.934 | | Etotal =-9023.857 grad(E)=34.875 E(BOND)=2202.899 E(ANGL)=2005.628 | | E(DIHE)=1455.275 E(IMPR)=238.597 E(VDW )=201.444 E(ELEC)=-15171.569 | | E(HARM)=0.000 E(CDIH)=17.390 E(NCS )=0.000 E(NOE )=26.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.896 E(kin)=34.985 temperature=2.447 | | Etotal =47.734 grad(E)=0.276 E(BOND)=27.383 E(ANGL)=36.750 | | E(DIHE)=6.088 E(IMPR)=4.397 E(VDW )=36.185 E(ELEC)=69.920 | | E(HARM)=0.000 E(CDIH)=5.899 E(NCS )=0.000 E(NOE )=3.853 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-1516.233 E(kin)=7155.051 temperature=500.394 | | Etotal =-8671.284 grad(E)=35.209 E(BOND)=2240.040 E(ANGL)=2000.050 | | E(DIHE)=1512.666 E(IMPR)=235.730 E(VDW )=325.485 E(ELEC)=-15030.952 | | E(HARM)=0.000 E(CDIH)=16.043 E(NCS )=0.000 E(NOE )=29.654 | | 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 1850 steps ----------------------- | E(kin)+E(total)=471.145 E(kin)=49.923 temperature=3.491 | | Etotal =468.415 grad(E)=0.665 E(BOND)=77.088 E(ANGL)=46.058 | | E(DIHE)=57.367 E(IMPR)=14.467 E(VDW )=125.796 E(ELEC)=289.183 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=7.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1762.673 E(kin)=7093.715 temperature=496.104 | | Etotal =-8856.388 grad(E)=35.388 E(BOND)=2266.811 E(ANGL)=2088.364 | | E(DIHE)=1468.668 E(IMPR)=235.076 E(VDW )=322.272 E(ELEC)=-15270.951 | | E(HARM)=0.000 E(CDIH)=9.994 E(NCS )=0.000 E(NOE )=23.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1885.159 E(kin)=7127.445 temperature=498.463 | | Etotal =-9012.604 grad(E)=34.901 E(BOND)=2204.058 E(ANGL)=2022.933 | | E(DIHE)=1479.453 E(IMPR)=255.099 E(VDW )=259.646 E(ELEC)=-15272.163 | | E(HARM)=0.000 E(CDIH)=16.757 E(NCS )=0.000 E(NOE )=21.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.292 E(kin)=41.764 temperature=2.921 | | Etotal =95.202 grad(E)=0.285 E(BOND)=36.255 E(ANGL)=35.325 | | E(DIHE)=9.337 E(IMPR)=13.838 E(VDW )=25.044 E(ELEC)=47.099 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=1.637 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-1525.942 E(kin)=7154.325 temperature=500.343 | | Etotal =-8680.266 grad(E)=35.201 E(BOND)=2239.093 E(ANGL)=2000.652 | | E(DIHE)=1511.792 E(IMPR)=236.239 E(VDW )=323.752 E(ELEC)=-15037.299 | | E(HARM)=0.000 E(CDIH)=16.061 E(NCS )=0.000 E(NOE )=29.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=468.808 E(kin)=49.921 temperature=3.491 | | Etotal =465.684 grad(E)=0.660 E(BOND)=76.511 E(ANGL)=45.954 | | E(DIHE)=56.877 E(IMPR)=14.780 E(VDW )=124.643 E(ELEC)=288.055 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=7.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1770.797 E(kin)=7206.058 temperature=503.961 | | Etotal =-8976.855 grad(E)=34.576 E(BOND)=2136.093 E(ANGL)=2000.783 | | E(DIHE)=1477.579 E(IMPR)=248.593 E(VDW )=224.845 E(ELEC)=-15111.015 | | E(HARM)=0.000 E(CDIH)=17.354 E(NCS )=0.000 E(NOE )=28.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1833.472 E(kin)=7150.923 temperature=500.105 | | Etotal =-8984.395 grad(E)=34.950 E(BOND)=2206.830 E(ANGL)=2017.406 | | E(DIHE)=1473.208 E(IMPR)=235.317 E(VDW )=281.515 E(ELEC)=-15234.857 | | E(HARM)=0.000 E(CDIH)=11.767 E(NCS )=0.000 E(NOE )=24.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.066 E(kin)=54.010 temperature=3.777 | | Etotal =67.116 grad(E)=0.186 E(BOND)=39.015 E(ANGL)=32.935 | | E(DIHE)=3.591 E(IMPR)=7.332 E(VDW )=28.756 E(ELEC)=77.303 | | E(HARM)=0.000 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=3.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1533.827 E(kin)=7154.237 temperature=500.337 | | Etotal =-8688.065 grad(E)=35.195 E(BOND)=2238.266 E(ANGL)=2001.081 | | E(DIHE)=1510.803 E(IMPR)=236.216 E(VDW )=322.669 E(ELEC)=-15042.365 | | E(HARM)=0.000 E(CDIH)=15.951 E(NCS )=0.000 E(NOE )=29.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=465.373 E(kin)=50.033 temperature=3.499 | | Etotal =462.307 grad(E)=0.653 E(BOND)=75.953 E(ANGL)=45.744 | | E(DIHE)=56.476 E(IMPR)=14.637 E(VDW )=123.301 E(ELEC)=286.315 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=7.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1756.330 E(kin)=7041.782 temperature=492.473 | | Etotal =-8798.112 grad(E)=35.622 E(BOND)=2271.091 E(ANGL)=2001.667 | | E(DIHE)=1448.020 E(IMPR)=237.546 E(VDW )=230.617 E(ELEC)=-15020.337 | | E(HARM)=0.000 E(CDIH)=14.211 E(NCS )=0.000 E(NOE )=19.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1786.732 E(kin)=7146.215 temperature=499.776 | | Etotal =-8932.947 grad(E)=35.094 E(BOND)=2213.918 E(ANGL)=1980.323 | | E(DIHE)=1449.481 E(IMPR)=241.061 E(VDW )=161.645 E(ELEC)=-15019.839 | | E(HARM)=0.000 E(CDIH)=14.456 E(NCS )=0.000 E(NOE )=26.007 | | 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)=25.298 E(kin)=48.416 temperature=3.386 | | Etotal =53.079 grad(E)=0.246 E(BOND)=33.900 E(ANGL)=38.833 | | E(DIHE)=15.081 E(IMPR)=5.507 E(VDW )=30.151 E(ELEC)=26.345 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=2.521 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-1540.150 E(kin)=7154.037 temperature=500.323 | | Etotal =-8694.187 grad(E)=35.192 E(BOND)=2237.657 E(ANGL)=2000.562 | | E(DIHE)=1509.270 E(IMPR)=236.337 E(VDW )=318.644 E(ELEC)=-15041.802 | | E(HARM)=0.000 E(CDIH)=15.914 E(NCS )=0.000 E(NOE )=29.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=461.230 E(kin)=50.009 temperature=3.497 | | Etotal =458.167 grad(E)=0.647 E(BOND)=75.285 E(ANGL)=45.699 | | E(DIHE)=56.632 E(IMPR)=14.499 E(VDW )=124.410 E(ELEC)=282.766 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=7.630 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4797 SELRPN: 0 atoms have been selected out of 4797 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 4797 SELRPN: 849 atoms have been selected out of 4797 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 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/ps] : -0.00775 -0.02062 -0.02500 ang. mom. [amu A/ps] : 9273.56219 297816.14406 65198.83063 kin. ener. [Kcal/mol] : 0.31822 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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 12517 exclusions, 4287 interactions(1-4) and 8230 GB exclusions NBONDS: found 575919 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)=-442.041 E(kin)=7283.314 temperature=509.364 | | Etotal =-7725.356 grad(E)=35.085 E(BOND)=2226.921 E(ANGL)=2058.229 | | E(DIHE)=2413.366 E(IMPR)=332.564 E(VDW )=230.617 E(ELEC)=-15020.337 | | E(HARM)=0.000 E(CDIH)=14.211 E(NCS )=0.000 E(NOE )=19.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-722.893 E(kin)=7189.167 temperature=502.780 | | Etotal =-7912.059 grad(E)=35.101 E(BOND)=2236.022 E(ANGL)=2042.518 | | E(DIHE)=2285.326 E(IMPR)=280.711 E(VDW )=164.433 E(ELEC)=-14975.857 | | E(HARM)=0.000 E(CDIH)=16.049 E(NCS )=0.000 E(NOE )=38.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-644.850 E(kin)=7182.352 temperature=502.303 | | Etotal =-7827.203 grad(E)=35.538 E(BOND)=2254.124 E(ANGL)=2075.674 | | E(DIHE)=2320.953 E(IMPR)=298.056 E(VDW )=192.999 E(ELEC)=-15009.981 | | E(HARM)=0.000 E(CDIH)=13.883 E(NCS )=0.000 E(NOE )=27.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.099 E(kin)=61.862 temperature=4.326 | | Etotal =91.647 grad(E)=0.493 E(BOND)=34.909 E(ANGL)=48.462 | | E(DIHE)=30.376 E(IMPR)=14.319 E(VDW )=44.480 E(ELEC)=54.753 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=5.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-895.252 E(kin)=7137.172 temperature=499.144 | | Etotal =-8032.424 grad(E)=35.459 E(BOND)=2196.928 E(ANGL)=2146.700 | | E(DIHE)=2287.912 E(IMPR)=281.846 E(VDW )=233.333 E(ELEC)=-15221.070 | | E(HARM)=0.000 E(CDIH)=17.005 E(NCS )=0.000 E(NOE )=24.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-850.622 E(kin)=7171.618 temperature=501.553 | | Etotal =-8022.240 grad(E)=35.225 E(BOND)=2227.715 E(ANGL)=2071.288 | | E(DIHE)=2288.988 E(IMPR)=272.752 E(VDW )=203.304 E(ELEC)=-15127.555 | | E(HARM)=0.000 E(CDIH)=14.116 E(NCS )=0.000 E(NOE )=27.153 | | 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)=68.625 E(kin)=55.751 temperature=3.899 | | Etotal =77.689 grad(E)=0.538 E(BOND)=38.120 E(ANGL)=53.749 | | E(DIHE)=5.586 E(IMPR)=8.197 E(VDW )=32.643 E(ELEC)=88.116 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=4.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-747.736 E(kin)=7176.985 temperature=501.928 | | Etotal =-7924.721 grad(E)=35.382 E(BOND)=2240.919 E(ANGL)=2073.481 | | E(DIHE)=2304.971 E(IMPR)=285.404 E(VDW )=198.151 E(ELEC)=-15068.768 | | E(HARM)=0.000 E(CDIH)=13.999 E(NCS )=0.000 E(NOE )=27.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.144 E(kin)=59.130 temperature=4.135 | | Etotal =129.334 grad(E)=0.539 E(BOND)=38.862 E(ANGL)=51.221 | | E(DIHE)=27.063 E(IMPR)=17.211 E(VDW )=39.352 E(ELEC)=94.006 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=5.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-934.612 E(kin)=7054.118 temperature=493.335 | | Etotal =-7988.730 grad(E)=35.791 E(BOND)=2201.092 E(ANGL)=2104.850 | | E(DIHE)=2299.699 E(IMPR)=269.328 E(VDW )=197.122 E(ELEC)=-15106.035 | | E(HARM)=0.000 E(CDIH)=15.234 E(NCS )=0.000 E(NOE )=29.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-954.028 E(kin)=7153.281 temperature=500.270 | | Etotal =-8107.309 grad(E)=35.161 E(BOND)=2222.260 E(ANGL)=2083.759 | | E(DIHE)=2290.225 E(IMPR)=281.582 E(VDW )=213.303 E(ELEC)=-15240.581 | | E(HARM)=0.000 E(CDIH)=15.447 E(NCS )=0.000 E(NOE )=26.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.231 E(kin)=52.840 temperature=3.695 | | Etotal =60.555 grad(E)=0.480 E(BOND)=37.205 E(ANGL)=45.260 | | E(DIHE)=6.028 E(IMPR)=6.108 E(VDW )=30.222 E(ELEC)=57.807 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=3.625 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-816.500 E(kin)=7169.084 temperature=501.375 | | Etotal =-7985.584 grad(E)=35.308 E(BOND)=2234.700 E(ANGL)=2076.907 | | E(DIHE)=2300.055 E(IMPR)=284.130 E(VDW )=203.202 E(ELEC)=-15126.039 | | E(HARM)=0.000 E(CDIH)=14.482 E(NCS )=0.000 E(NOE )=26.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.440 E(kin)=58.193 temperature=4.070 | | Etotal =140.650 grad(E)=0.530 E(BOND)=39.314 E(ANGL)=49.551 | | E(DIHE)=23.424 E(IMPR)=14.600 E(VDW )=37.254 E(ELEC)=116.470 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=4.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-937.092 E(kin)=7100.457 temperature=496.576 | | Etotal =-8037.548 grad(E)=35.672 E(BOND)=2253.027 E(ANGL)=2076.088 | | E(DIHE)=2305.572 E(IMPR)=258.012 E(VDW )=136.155 E(ELEC)=-15103.681 | | E(HARM)=0.000 E(CDIH)=20.058 E(NCS )=0.000 E(NOE )=17.222 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-900.672 E(kin)=7150.852 temperature=500.100 | | Etotal =-8051.523 grad(E)=35.275 E(BOND)=2237.436 E(ANGL)=2041.491 | | E(DIHE)=2299.003 E(IMPR)=273.570 E(VDW )=204.858 E(ELEC)=-15148.884 | | E(HARM)=0.000 E(CDIH)=14.360 E(NCS )=0.000 E(NOE )=26.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.083 E(kin)=34.288 temperature=2.398 | | Etotal =38.887 grad(E)=0.264 E(BOND)=31.463 E(ANGL)=37.398 | | E(DIHE)=4.888 E(IMPR)=9.092 E(VDW )=44.696 E(ELEC)=39.703 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=4.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-837.543 E(kin)=7164.526 temperature=501.057 | | Etotal =-8002.069 grad(E)=35.300 E(BOND)=2235.384 E(ANGL)=2068.053 | | E(DIHE)=2299.792 E(IMPR)=281.490 E(VDW )=203.616 E(ELEC)=-15131.750 | | E(HARM)=0.000 E(CDIH)=14.452 E(NCS )=0.000 E(NOE )=26.895 | | 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 200 steps ----------------------- | E(kin)+E(total)=132.264 E(kin)=53.815 temperature=3.764 | | Etotal =126.610 grad(E)=0.478 E(BOND)=37.525 E(ANGL)=49.258 | | E(DIHE)=20.438 E(IMPR)=14.193 E(VDW )=39.254 E(ELEC)=103.276 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=4.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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 4797 SELRPN: 849 atoms have been selected out of 4797 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 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/ps] : -0.01397 0.07225 -0.04955 ang. mom. [amu A/ps] : -24964.20592-137672.28794-250826.20001 kin. ener. [Kcal/mol] : 2.25565 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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)=-1079.972 E(kin)=6837.084 temperature=478.157 | | Etotal =-7917.057 grad(E)=35.155 E(BOND)=2210.415 E(ANGL)=2135.986 | | E(DIHE)=2305.572 E(IMPR)=361.216 E(VDW )=136.155 E(ELEC)=-15103.681 | | E(HARM)=0.000 E(CDIH)=20.058 E(NCS )=0.000 E(NOE )=17.222 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1426.516 E(kin)=6788.418 temperature=474.753 | | Etotal =-8214.934 grad(E)=35.019 E(BOND)=2236.148 E(ANGL)=1977.848 | | E(DIHE)=2273.932 E(IMPR)=317.558 E(VDW )=196.230 E(ELEC)=-15265.339 | | E(HARM)=0.000 E(CDIH)=11.116 E(NCS )=0.000 E(NOE )=37.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1328.668 E(kin)=6833.888 temperature=477.933 | | Etotal =-8162.555 grad(E)=35.276 E(BOND)=2201.109 E(ANGL)=2007.498 | | E(DIHE)=2295.048 E(IMPR)=322.148 E(VDW )=164.602 E(ELEC)=-15198.215 | | E(HARM)=0.000 E(CDIH)=13.420 E(NCS )=0.000 E(NOE )=31.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.366 E(kin)=57.335 temperature=4.010 | | Etotal =95.122 grad(E)=0.350 E(BOND)=41.765 E(ANGL)=43.777 | | E(DIHE)=8.981 E(IMPR)=16.081 E(VDW )=16.109 E(ELEC)=47.078 | | E(HARM)=0.000 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=7.590 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1605.712 E(kin)=6790.115 temperature=474.872 | | Etotal =-8395.828 grad(E)=34.734 E(BOND)=2160.433 E(ANGL)=1999.170 | | E(DIHE)=2277.392 E(IMPR)=317.096 E(VDW )=257.500 E(ELEC)=-15440.175 | | E(HARM)=0.000 E(CDIH)=16.548 E(NCS )=0.000 E(NOE )=16.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1549.477 E(kin)=6814.381 temperature=476.569 | | Etotal =-8363.857 grad(E)=34.938 E(BOND)=2165.300 E(ANGL)=1990.155 | | E(DIHE)=2286.010 E(IMPR)=315.826 E(VDW )=209.324 E(ELEC)=-15370.081 | | E(HARM)=0.000 E(CDIH)=14.280 E(NCS )=0.000 E(NOE )=25.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.195 E(kin)=49.422 temperature=3.456 | | Etotal =74.928 grad(E)=0.339 E(BOND)=33.778 E(ANGL)=39.624 | | E(DIHE)=7.230 E(IMPR)=8.161 E(VDW )=35.201 E(ELEC)=55.971 | | E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=5.192 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1439.072 E(kin)=6824.134 temperature=477.251 | | Etotal =-8263.206 grad(E)=35.107 E(BOND)=2183.204 E(ANGL)=1998.827 | | E(DIHE)=2290.529 E(IMPR)=318.987 E(VDW )=186.963 E(ELEC)=-15284.148 | | E(HARM)=0.000 E(CDIH)=13.850 E(NCS )=0.000 E(NOE )=28.582 | | 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 100 steps ----------------------- | E(kin)+E(total)=147.100 E(kin)=54.406 temperature=3.805 | | Etotal =132.143 grad(E)=0.384 E(BOND)=41.991 E(ANGL)=42.643 | | E(DIHE)=9.321 E(IMPR)=13.138 E(VDW )=35.346 E(ELEC)=100.295 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=7.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1715.042 E(kin)=6871.696 temperature=480.577 | | Etotal =-8586.738 grad(E)=34.755 E(BOND)=2103.285 E(ANGL)=1935.859 | | E(DIHE)=2273.624 E(IMPR)=288.161 E(VDW )=348.537 E(ELEC)=-15577.789 | | E(HARM)=0.000 E(CDIH)=9.155 E(NCS )=0.000 E(NOE )=32.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1653.376 E(kin)=6808.519 temperature=476.159 | | Etotal =-8461.895 grad(E)=34.750 E(BOND)=2152.848 E(ANGL)=1953.558 | | E(DIHE)=2281.042 E(IMPR)=315.018 E(VDW )=298.512 E(ELEC)=-15504.168 | | E(HARM)=0.000 E(CDIH)=12.803 E(NCS )=0.000 E(NOE )=28.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.019 E(kin)=41.222 temperature=2.883 | | Etotal =55.823 grad(E)=0.316 E(BOND)=33.699 E(ANGL)=43.429 | | E(DIHE)=13.803 E(IMPR)=10.962 E(VDW )=28.489 E(ELEC)=46.208 | | E(HARM)=0.000 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=4.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1510.507 E(kin)=6818.929 temperature=476.887 | | Etotal =-8329.436 grad(E)=34.988 E(BOND)=2173.086 E(ANGL)=1983.737 | | E(DIHE)=2287.367 E(IMPR)=317.664 E(VDW )=224.146 E(ELEC)=-15357.488 | | E(HARM)=0.000 E(CDIH)=13.501 E(NCS )=0.000 E(NOE )=28.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.097 E(kin)=50.931 temperature=3.562 | | Etotal =146.467 grad(E)=0.400 E(BOND)=41.938 E(ANGL)=47.921 | | E(DIHE)=11.893 E(IMPR)=12.595 E(VDW )=62.198 E(ELEC)=134.816 | | E(HARM)=0.000 E(CDIH)=3.511 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 | ------------------------------------------------------------------------------- NBONDS: found 577382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1599.048 E(kin)=6756.957 temperature=472.553 | | Etotal =-8356.006 grad(E)=35.102 E(BOND)=2134.250 E(ANGL)=1978.276 | | E(DIHE)=2318.173 E(IMPR)=316.009 E(VDW )=257.416 E(ELEC)=-15389.400 | | E(HARM)=0.000 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=22.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1647.559 E(kin)=6776.164 temperature=473.896 | | Etotal =-8423.723 grad(E)=34.696 E(BOND)=2144.628 E(ANGL)=1964.526 | | E(DIHE)=2285.385 E(IMPR)=317.710 E(VDW )=265.102 E(ELEC)=-15440.202 | | E(HARM)=0.000 E(CDIH)=11.714 E(NCS )=0.000 E(NOE )=27.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.379 E(kin)=43.614 temperature=3.050 | | Etotal =64.871 grad(E)=0.283 E(BOND)=33.892 E(ANGL)=36.660 | | E(DIHE)=16.495 E(IMPR)=11.791 E(VDW )=27.186 E(ELEC)=63.154 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=4.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1544.770 E(kin)=6808.238 temperature=476.139 | | Etotal =-8353.008 grad(E)=34.915 E(BOND)=2165.971 E(ANGL)=1978.935 | | E(DIHE)=2286.871 E(IMPR)=317.675 E(VDW )=234.385 E(ELEC)=-15378.167 | | E(HARM)=0.000 E(CDIH)=13.054 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 200 steps ----------------------- | E(kin)+E(total)=151.958 E(kin)=52.573 temperature=3.677 | | Etotal =137.144 grad(E)=0.395 E(BOND)=41.930 E(ANGL)=46.125 | | E(DIHE)=13.222 E(IMPR)=12.399 E(VDW )=58.315 E(ELEC)=126.140 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=6.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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 4797 SELRPN: 849 atoms have been selected out of 4797 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 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/ps] : -0.01461 0.04068 -0.01318 ang. mom. [amu A/ps] : -22320.95226 89014.86120 -14790.77707 kin. ener. [Kcal/mol] : 0.58529 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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)=-1746.628 E(kin)=6464.748 temperature=452.117 | | Etotal =-8211.376 grad(E)=34.708 E(BOND)=2094.843 E(ANGL)=2035.909 | | E(DIHE)=2318.173 E(IMPR)=442.412 E(VDW )=257.416 E(ELEC)=-15389.400 | | E(HARM)=0.000 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=22.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2266.553 E(kin)=6462.441 temperature=451.956 | | Etotal =-8728.994 grad(E)=33.787 E(BOND)=2075.118 E(ANGL)=1813.359 | | E(DIHE)=2264.009 E(IMPR)=355.067 E(VDW )=240.651 E(ELEC)=-15517.037 | | E(HARM)=0.000 E(CDIH)=16.854 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2070.055 E(kin)=6497.985 temperature=454.442 | | Etotal =-8568.040 grad(E)=34.050 E(BOND)=2106.696 E(ANGL)=1910.824 | | E(DIHE)=2285.378 E(IMPR)=369.618 E(VDW )=258.098 E(ELEC)=-15536.238 | | E(HARM)=0.000 E(CDIH)=12.581 E(NCS )=0.000 E(NOE )=25.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=180.039 E(kin)=57.439 temperature=4.017 | | Etotal =164.729 grad(E)=0.449 E(BOND)=48.691 E(ANGL)=68.751 | | E(DIHE)=12.547 E(IMPR)=24.405 E(VDW )=17.421 E(ELEC)=70.879 | | E(HARM)=0.000 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=2.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2336.857 E(kin)=6511.656 temperature=455.398 | | Etotal =-8848.514 grad(E)=33.228 E(BOND)=2008.137 E(ANGL)=1833.977 | | E(DIHE)=2284.910 E(IMPR)=357.935 E(VDW )=365.012 E(ELEC)=-15738.626 | | E(HARM)=0.000 E(CDIH)=16.549 E(NCS )=0.000 E(NOE )=23.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2291.974 E(kin)=6443.548 temperature=450.635 | | Etotal =-8735.523 grad(E)=33.771 E(BOND)=2075.314 E(ANGL)=1872.671 | | E(DIHE)=2271.991 E(IMPR)=351.520 E(VDW )=282.588 E(ELEC)=-15632.093 | | E(HARM)=0.000 E(CDIH)=13.432 E(NCS )=0.000 E(NOE )=29.054 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.193 E(kin)=53.582 temperature=3.747 | | Etotal =60.205 grad(E)=0.461 E(BOND)=51.880 E(ANGL)=49.878 | | E(DIHE)=11.295 E(IMPR)=9.667 E(VDW )=33.645 E(ELEC)=72.985 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=5.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2181.015 E(kin)=6470.767 temperature=452.538 | | Etotal =-8651.782 grad(E)=33.911 E(BOND)=2091.005 E(ANGL)=1891.747 | | E(DIHE)=2278.685 E(IMPR)=360.569 E(VDW )=270.343 E(ELEC)=-15584.166 | | E(HARM)=0.000 E(CDIH)=13.007 E(NCS )=0.000 E(NOE )=27.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.540 E(kin)=61.854 temperature=4.326 | | Etotal =149.642 grad(E)=0.476 E(BOND)=52.701 E(ANGL)=63.017 | | E(DIHE)=13.686 E(IMPR)=20.650 E(VDW )=29.457 E(ELEC)=86.443 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=4.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2410.702 E(kin)=6480.879 temperature=453.245 | | Etotal =-8891.580 grad(E)=33.262 E(BOND)=2110.683 E(ANGL)=1739.057 | | E(DIHE)=2308.227 E(IMPR)=341.192 E(VDW )=279.963 E(ELEC)=-15699.054 | | E(HARM)=0.000 E(CDIH)=9.299 E(NCS )=0.000 E(NOE )=19.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2366.341 E(kin)=6443.329 temperature=450.619 | | Etotal =-8809.671 grad(E)=33.692 E(BOND)=2074.713 E(ANGL)=1836.244 | | E(DIHE)=2300.358 E(IMPR)=362.626 E(VDW )=309.412 E(ELEC)=-15726.980 | | E(HARM)=0.000 E(CDIH)=12.557 E(NCS )=0.000 E(NOE )=21.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.969 E(kin)=55.853 temperature=3.906 | | Etotal =61.357 grad(E)=0.417 E(BOND)=47.375 E(ANGL)=39.769 | | E(DIHE)=12.252 E(IMPR)=9.965 E(VDW )=29.336 E(ELEC)=34.318 | | E(HARM)=0.000 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=2.792 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2242.790 E(kin)=6461.621 temperature=451.898 | | Etotal =-8704.411 grad(E)=33.838 E(BOND)=2085.575 E(ANGL)=1873.246 | | E(DIHE)=2285.909 E(IMPR)=361.255 E(VDW )=283.366 E(ELEC)=-15631.770 | | E(HARM)=0.000 E(CDIH)=12.857 E(NCS )=0.000 E(NOE )=25.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.377 E(kin)=61.301 temperature=4.287 | | Etotal =147.388 grad(E)=0.469 E(BOND)=51.563 E(ANGL)=62.123 | | E(DIHE)=16.712 E(IMPR)=17.841 E(VDW )=34.706 E(ELEC)=99.532 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=5.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2451.830 E(kin)=6470.210 temperature=452.499 | | Etotal =-8922.040 grad(E)=33.280 E(BOND)=1987.155 E(ANGL)=1818.563 | | E(DIHE)=2283.439 E(IMPR)=341.723 E(VDW )=369.326 E(ELEC)=-15754.202 | | E(HARM)=0.000 E(CDIH)=15.428 E(NCS )=0.000 E(NOE )=16.527 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2446.619 E(kin)=6438.993 temperature=450.316 | | Etotal =-8885.613 grad(E)=33.580 E(BOND)=2068.269 E(ANGL)=1836.772 | | E(DIHE)=2278.168 E(IMPR)=350.883 E(VDW )=318.615 E(ELEC)=-15775.813 | | E(HARM)=0.000 E(CDIH)=13.311 E(NCS )=0.000 E(NOE )=24.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.353 E(kin)=41.477 temperature=2.901 | | Etotal =43.289 grad(E)=0.294 E(BOND)=51.612 E(ANGL)=38.199 | | E(DIHE)=11.995 E(IMPR)=6.991 E(VDW )=44.274 E(ELEC)=54.915 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=4.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2293.747 E(kin)=6455.964 temperature=451.503 | | Etotal =-8749.712 grad(E)=33.773 E(BOND)=2081.248 E(ANGL)=1864.128 | | E(DIHE)=2283.974 E(IMPR)=358.662 E(VDW )=292.178 E(ELEC)=-15667.781 | | E(HARM)=0.000 E(CDIH)=12.970 E(NCS )=0.000 E(NOE )=24.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.804 E(kin)=57.831 temperature=4.044 | | Etotal =151.385 grad(E)=0.446 E(BOND)=52.117 E(ANGL)=59.234 | | E(DIHE)=16.021 E(IMPR)=16.466 E(VDW )=40.329 E(ELEC)=109.882 | | E(HARM)=0.000 E(CDIH)=4.172 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] : 30.12169 7.11221 -5.01426 velocity [A/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 4797 SELRPN: 849 atoms have been selected out of 4797 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 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/ps] : 0.09586 0.01947 -0.02886 ang. mom. [amu A/ps] : -39621.78752-246710.64040-126245.88786 kin. ener. [Kcal/mol] : 2.98144 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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)=-2662.412 E(kin)=6104.834 temperature=426.946 | | Etotal =-8767.246 grad(E)=32.978 E(BOND)=1951.537 E(ANGL)=1872.286 | | E(DIHE)=2283.439 E(IMPR)=478.412 E(VDW )=369.326 E(ELEC)=-15754.202 | | E(HARM)=0.000 E(CDIH)=15.428 E(NCS )=0.000 E(NOE )=16.527 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3094.738 E(kin)=6099.590 temperature=426.580 | | Etotal =-9194.328 grad(E)=32.337 E(BOND)=1960.441 E(ANGL)=1757.464 | | E(DIHE)=2296.490 E(IMPR)=361.386 E(VDW )=270.272 E(ELEC)=-15886.347 | | E(HARM)=0.000 E(CDIH)=8.947 E(NCS )=0.000 E(NOE )=37.018 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2925.972 E(kin)=6130.267 temperature=428.725 | | Etotal =-9056.239 grad(E)=32.482 E(BOND)=2025.195 E(ANGL)=1772.275 | | E(DIHE)=2287.031 E(IMPR)=396.493 E(VDW )=309.730 E(ELEC)=-15887.052 | | E(HARM)=0.000 E(CDIH)=15.265 E(NCS )=0.000 E(NOE )=24.823 | | 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)=138.535 E(kin)=41.527 temperature=2.904 | | Etotal =125.600 grad(E)=0.398 E(BOND)=60.227 E(ANGL)=42.937 | | E(DIHE)=9.236 E(IMPR)=34.712 E(VDW )=19.208 E(ELEC)=49.668 | | E(HARM)=0.000 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=6.026 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3157.297 E(kin)=6124.112 temperature=428.295 | | Etotal =-9281.409 grad(E)=32.004 E(BOND)=1961.120 E(ANGL)=1727.322 | | E(DIHE)=2270.388 E(IMPR)=358.401 E(VDW )=363.135 E(ELEC)=-15993.679 | | E(HARM)=0.000 E(CDIH)=9.948 E(NCS )=0.000 E(NOE )=21.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3110.543 E(kin)=6084.321 temperature=425.512 | | Etotal =-9194.864 grad(E)=32.295 E(BOND)=2009.622 E(ANGL)=1750.120 | | E(DIHE)=2293.953 E(IMPR)=348.160 E(VDW )=344.452 E(ELEC)=-15977.914 | | E(HARM)=0.000 E(CDIH)=11.561 E(NCS )=0.000 E(NOE )=25.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.921 E(kin)=39.382 temperature=2.754 | | Etotal =47.632 grad(E)=0.233 E(BOND)=50.768 E(ANGL)=31.427 | | E(DIHE)=13.779 E(IMPR)=8.783 E(VDW )=25.870 E(ELEC)=46.425 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=5.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3018.257 E(kin)=6107.294 temperature=427.118 | | Etotal =-9125.552 grad(E)=32.388 E(BOND)=2017.408 E(ANGL)=1761.198 | | E(DIHE)=2290.492 E(IMPR)=372.326 E(VDW )=327.091 E(ELEC)=-15932.483 | | E(HARM)=0.000 E(CDIH)=13.413 E(NCS )=0.000 E(NOE )=25.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.732 E(kin)=46.535 temperature=3.254 | | Etotal =117.585 grad(E)=0.340 E(BOND)=56.240 E(ANGL)=39.222 | | E(DIHE)=12.230 E(IMPR)=35.001 E(VDW )=28.644 E(ELEC)=66.145 | | E(HARM)=0.000 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=5.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3247.853 E(kin)=5989.605 temperature=418.888 | | Etotal =-9237.459 grad(E)=32.313 E(BOND)=1997.732 E(ANGL)=1697.414 | | E(DIHE)=2279.020 E(IMPR)=380.888 E(VDW )=445.825 E(ELEC)=-16081.587 | | E(HARM)=0.000 E(CDIH)=21.755 E(NCS )=0.000 E(NOE )=21.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3200.181 E(kin)=6085.156 temperature=425.570 | | Etotal =-9285.337 grad(E)=32.196 E(BOND)=2002.290 E(ANGL)=1711.883 | | E(DIHE)=2275.094 E(IMPR)=349.826 E(VDW )=365.412 E(ELEC)=-16029.496 | | E(HARM)=0.000 E(CDIH)=12.138 E(NCS )=0.000 E(NOE )=27.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.311 E(kin)=49.103 temperature=3.434 | | Etotal =62.633 grad(E)=0.187 E(BOND)=61.993 E(ANGL)=27.719 | | E(DIHE)=6.371 E(IMPR)=15.788 E(VDW )=31.361 E(ELEC)=56.493 | | E(HARM)=0.000 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=4.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3078.899 E(kin)=6099.915 temperature=426.602 | | Etotal =-9178.814 grad(E)=32.324 E(BOND)=2012.369 E(ANGL)=1744.759 | | E(DIHE)=2285.359 E(IMPR)=364.826 E(VDW )=339.865 E(ELEC)=-15964.821 | | E(HARM)=0.000 E(CDIH)=12.988 E(NCS )=0.000 E(NOE )=25.840 | | 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 150 steps ----------------------- | E(kin)+E(total)=142.659 E(kin)=48.541 temperature=3.395 | | Etotal =127.274 grad(E)=0.311 E(BOND)=58.656 E(ANGL)=42.686 | | E(DIHE)=12.881 E(IMPR)=31.817 E(VDW )=34.658 E(ELEC)=77.923 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=5.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3342.600 E(kin)=6057.237 temperature=423.618 | | Etotal =-9399.837 grad(E)=32.108 E(BOND)=1983.679 E(ANGL)=1691.692 | | E(DIHE)=2290.799 E(IMPR)=334.114 E(VDW )=367.464 E(ELEC)=-16109.484 | | E(HARM)=0.000 E(CDIH)=16.638 E(NCS )=0.000 E(NOE )=25.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3259.616 E(kin)=6090.798 temperature=425.965 | | Etotal =-9350.413 grad(E)=32.108 E(BOND)=1996.290 E(ANGL)=1694.557 | | E(DIHE)=2278.724 E(IMPR)=353.042 E(VDW )=406.761 E(ELEC)=-16117.542 | | E(HARM)=0.000 E(CDIH)=14.250 E(NCS )=0.000 E(NOE )=23.505 | | 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)=56.032 E(kin)=34.135 temperature=2.387 | | Etotal =68.353 grad(E)=0.176 E(BOND)=55.965 E(ANGL)=27.178 | | E(DIHE)=5.718 E(IMPR)=11.482 E(VDW )=29.516 E(ELEC)=41.581 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=4.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3124.078 E(kin)=6097.636 temperature=426.443 | | Etotal =-9221.714 grad(E)=32.270 E(BOND)=2008.349 E(ANGL)=1732.209 | | E(DIHE)=2283.701 E(IMPR)=361.880 E(VDW )=356.589 E(ELEC)=-16003.001 | | E(HARM)=0.000 E(CDIH)=13.303 E(NCS )=0.000 E(NOE )=25.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.903 E(kin)=45.542 temperature=3.185 | | Etotal =137.253 grad(E)=0.299 E(BOND)=58.411 E(ANGL)=44.987 | | E(DIHE)=11.869 E(IMPR)=28.605 E(VDW )=44.247 E(ELEC)=96.744 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=5.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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 4797 SELRPN: 849 atoms have been selected out of 4797 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 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/ps] : -0.05116 0.00974 0.00102 ang. mom. [amu A/ps] :-157416.12414-137623.59580-128526.37603 kin. ener. [Kcal/mol] : 0.77770 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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)=-3471.064 E(kin)=5778.887 temperature=404.151 | | Etotal =-9249.950 grad(E)=31.908 E(BOND)=1951.174 E(ANGL)=1740.438 | | E(DIHE)=2290.799 E(IMPR)=467.760 E(VDW )=367.464 E(ELEC)=-16109.484 | | E(HARM)=0.000 E(CDIH)=16.638 E(NCS )=0.000 E(NOE )=25.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3930.826 E(kin)=5798.782 temperature=405.542 | | Etotal =-9729.608 grad(E)=31.320 E(BOND)=1932.402 E(ANGL)=1600.786 | | E(DIHE)=2271.229 E(IMPR)=356.627 E(VDW )=446.670 E(ELEC)=-16385.299 | | E(HARM)=0.000 E(CDIH)=22.972 E(NCS )=0.000 E(NOE )=25.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3728.328 E(kin)=5776.695 temperature=403.998 | | Etotal =-9505.023 grad(E)=31.801 E(BOND)=1930.139 E(ANGL)=1673.966 | | E(DIHE)=2290.003 E(IMPR)=385.499 E(VDW )=360.301 E(ELEC)=-16185.482 | | E(HARM)=0.000 E(CDIH)=13.293 E(NCS )=0.000 E(NOE )=27.258 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.843 E(kin)=43.157 temperature=3.018 | | Etotal =118.146 grad(E)=0.271 E(BOND)=42.705 E(ANGL)=39.654 | | E(DIHE)=7.718 E(IMPR)=26.468 E(VDW )=34.352 E(ELEC)=90.095 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=3.847 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4066.070 E(kin)=5728.475 temperature=400.625 | | Etotal =-9794.545 grad(E)=31.115 E(BOND)=1940.661 E(ANGL)=1575.127 | | E(DIHE)=2271.441 E(IMPR)=381.185 E(VDW )=478.183 E(ELEC)=-16473.549 | | E(HARM)=0.000 E(CDIH)=12.668 E(NCS )=0.000 E(NOE )=19.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3992.377 E(kin)=5734.707 temperature=401.061 | | Etotal =-9727.084 grad(E)=31.402 E(BOND)=1906.914 E(ANGL)=1622.319 | | E(DIHE)=2267.987 E(IMPR)=350.446 E(VDW )=496.766 E(ELEC)=-16411.773 | | E(HARM)=0.000 E(CDIH)=12.169 E(NCS )=0.000 E(NOE )=28.088 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.671 E(kin)=35.149 temperature=2.458 | | Etotal =54.495 grad(E)=0.152 E(BOND)=32.853 E(ANGL)=23.197 | | E(DIHE)=7.737 E(IMPR)=11.555 E(VDW )=18.517 E(ELEC)=56.722 | | E(HARM)=0.000 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=5.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3860.353 E(kin)=5755.701 temperature=402.529 | | Etotal =-9616.053 grad(E)=31.602 E(BOND)=1918.527 E(ANGL)=1648.142 | | E(DIHE)=2278.995 E(IMPR)=367.973 E(VDW )=428.534 E(ELEC)=-16298.628 | | E(HARM)=0.000 E(CDIH)=12.731 E(NCS )=0.000 E(NOE )=27.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.529 E(kin)=44.606 temperature=3.120 | | Etotal =144.194 grad(E)=0.296 E(BOND)=39.830 E(ANGL)=41.498 | | E(DIHE)=13.450 E(IMPR)=26.911 E(VDW )=73.602 E(ELEC)=135.901 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=4.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4089.229 E(kin)=5755.931 temperature=402.546 | | Etotal =-9845.160 grad(E)=31.213 E(BOND)=1962.645 E(ANGL)=1583.623 | | E(DIHE)=2260.854 E(IMPR)=331.697 E(VDW )=478.152 E(ELEC)=-16501.690 | | E(HARM)=0.000 E(CDIH)=9.563 E(NCS )=0.000 E(NOE )=29.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4101.733 E(kin)=5723.581 temperature=400.283 | | Etotal =-9825.313 grad(E)=31.252 E(BOND)=1899.733 E(ANGL)=1608.892 | | E(DIHE)=2279.716 E(IMPR)=353.656 E(VDW )=537.401 E(ELEC)=-16538.022 | | E(HARM)=0.000 E(CDIH)=12.148 E(NCS )=0.000 E(NOE )=21.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.846 E(kin)=36.549 temperature=2.556 | | Etotal =43.097 grad(E)=0.123 E(BOND)=35.387 E(ANGL)=35.056 | | E(DIHE)=11.717 E(IMPR)=13.587 E(VDW )=31.176 E(ELEC)=64.158 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=4.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3940.813 E(kin)=5744.994 temperature=401.781 | | Etotal =-9685.807 grad(E)=31.485 E(BOND)=1912.262 E(ANGL)=1635.059 | | E(DIHE)=2279.236 E(IMPR)=363.200 E(VDW )=464.823 E(ELEC)=-16378.426 | | E(HARM)=0.000 E(CDIH)=12.537 E(NCS )=0.000 E(NOE )=25.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.157 E(kin)=44.733 temperature=3.128 | | Etotal =155.600 grad(E)=0.301 E(BOND)=39.415 E(ANGL)=43.590 | | E(DIHE)=12.902 E(IMPR)=24.288 E(VDW )=81.051 E(ELEC)=162.543 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=5.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4057.254 E(kin)=5676.066 temperature=396.960 | | Etotal =-9733.320 grad(E)=31.273 E(BOND)=1949.568 E(ANGL)=1601.836 | | E(DIHE)=2288.335 E(IMPR)=381.067 E(VDW )=365.999 E(ELEC)=-16363.060 | | E(HARM)=0.000 E(CDIH)=17.923 E(NCS )=0.000 E(NOE )=25.012 | | 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)=-4082.161 E(kin)=5713.176 temperature=399.555 | | Etotal =-9795.336 grad(E)=31.266 E(BOND)=1895.555 E(ANGL)=1624.946 | | E(DIHE)=2286.209 E(IMPR)=347.892 E(VDW )=434.807 E(ELEC)=-16421.504 | | E(HARM)=0.000 E(CDIH)=11.645 E(NCS )=0.000 E(NOE )=25.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.319 E(kin)=36.544 temperature=2.556 | | Etotal =49.557 grad(E)=0.165 E(BOND)=50.847 E(ANGL)=29.094 | | E(DIHE)=12.108 E(IMPR)=17.189 E(VDW )=24.724 E(ELEC)=46.728 | | E(HARM)=0.000 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=4.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3976.150 E(kin)=5737.039 temperature=401.224 | | Etotal =-9713.189 grad(E)=31.430 E(BOND)=1908.086 E(ANGL)=1632.531 | | E(DIHE)=2280.979 E(IMPR)=359.373 E(VDW )=457.319 E(ELEC)=-16389.195 | | E(HARM)=0.000 E(CDIH)=12.314 E(NCS )=0.000 E(NOE )=25.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.524 E(kin)=44.994 temperature=3.147 | | Etotal =144.989 grad(E)=0.290 E(BOND)=43.172 E(ANGL)=40.692 | | E(DIHE)=13.062 E(IMPR)=23.669 E(VDW )=72.448 E(ELEC)=143.906 | | E(HARM)=0.000 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=5.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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 4797 SELRPN: 849 atoms have been selected out of 4797 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 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/ps] : -0.01415 0.01735 0.03931 ang. mom. [amu A/ps] : 88765.15421 -58510.02992 116869.95154 kin. ener. [Kcal/mol] : 0.58663 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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)=-4148.435 E(kin)=5419.411 temperature=379.011 | | Etotal =-9567.846 grad(E)=31.155 E(BOND)=1914.358 E(ANGL)=1650.093 | | E(DIHE)=2288.335 E(IMPR)=533.494 E(VDW )=365.999 E(ELEC)=-16363.060 | | E(HARM)=0.000 E(CDIH)=17.923 E(NCS )=0.000 E(NOE )=25.012 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4626.855 E(kin)=5363.582 temperature=375.106 | | Etotal =-9990.437 grad(E)=30.682 E(BOND)=1877.747 E(ANGL)=1593.163 | | E(DIHE)=2283.205 E(IMPR)=343.969 E(VDW )=402.843 E(ELEC)=-16524.159 | | E(HARM)=0.000 E(CDIH)=6.343 E(NCS )=0.000 E(NOE )=26.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4441.113 E(kin)=5420.194 temperature=379.065 | | Etotal =-9861.307 grad(E)=30.592 E(BOND)=1843.607 E(ANGL)=1574.903 | | E(DIHE)=2285.837 E(IMPR)=397.052 E(VDW )=369.209 E(ELEC)=-16367.304 | | E(HARM)=0.000 E(CDIH)=11.290 E(NCS )=0.000 E(NOE )=24.099 | | 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)=140.911 E(kin)=38.842 temperature=2.716 | | Etotal =122.360 grad(E)=0.297 E(BOND)=36.516 E(ANGL)=39.363 | | E(DIHE)=7.811 E(IMPR)=40.381 E(VDW )=24.114 E(ELEC)=72.542 | | E(HARM)=0.000 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=4.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4756.701 E(kin)=5438.767 temperature=380.364 | | Etotal =-10195.468 grad(E)=29.817 E(BOND)=1852.799 E(ANGL)=1514.746 | | E(DIHE)=2273.413 E(IMPR)=373.158 E(VDW )=473.928 E(ELEC)=-16723.523 | | E(HARM)=0.000 E(CDIH)=14.149 E(NCS )=0.000 E(NOE )=25.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4683.038 E(kin)=5378.593 temperature=376.156 | | Etotal =-10061.631 grad(E)=30.260 E(BOND)=1827.690 E(ANGL)=1542.516 | | E(DIHE)=2277.255 E(IMPR)=375.806 E(VDW )=475.202 E(ELEC)=-16594.161 | | E(HARM)=0.000 E(CDIH)=11.176 E(NCS )=0.000 E(NOE )=22.884 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.086 E(kin)=41.735 temperature=2.919 | | Etotal =63.035 grad(E)=0.330 E(BOND)=29.382 E(ANGL)=33.272 | | E(DIHE)=5.388 E(IMPR)=7.010 E(VDW )=31.414 E(ELEC)=83.409 | | E(HARM)=0.000 E(CDIH)=2.755 E(NCS )=0.000 E(NOE )=2.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4562.075 E(kin)=5399.394 temperature=377.611 | | Etotal =-9961.469 grad(E)=30.426 E(BOND)=1835.648 E(ANGL)=1558.709 | | E(DIHE)=2281.546 E(IMPR)=386.429 E(VDW )=422.206 E(ELEC)=-16480.732 | | E(HARM)=0.000 E(CDIH)=11.233 E(NCS )=0.000 E(NOE )=23.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.650 E(kin)=45.364 temperature=3.173 | | Etotal =139.661 grad(E)=0.355 E(BOND)=34.084 E(ANGL)=39.880 | | E(DIHE)=7.964 E(IMPR)=30.866 E(VDW )=59.940 E(ELEC)=137.752 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=3.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4800.251 E(kin)=5393.401 temperature=377.192 | | Etotal =-10193.652 grad(E)=29.737 E(BOND)=1814.538 E(ANGL)=1520.856 | | E(DIHE)=2262.773 E(IMPR)=351.079 E(VDW )=546.633 E(ELEC)=-16732.169 | | E(HARM)=0.000 E(CDIH)=16.031 E(NCS )=0.000 E(NOE )=26.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4805.910 E(kin)=5365.774 temperature=375.260 | | Etotal =-10171.683 grad(E)=30.104 E(BOND)=1814.328 E(ANGL)=1515.740 | | E(DIHE)=2272.806 E(IMPR)=342.678 E(VDW )=494.926 E(ELEC)=-16650.667 | | E(HARM)=0.000 E(CDIH)=11.951 E(NCS )=0.000 E(NOE )=26.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.139 E(kin)=48.315 temperature=3.379 | | Etotal =48.300 grad(E)=0.367 E(BOND)=34.998 E(ANGL)=38.048 | | E(DIHE)=4.912 E(IMPR)=11.810 E(VDW )=36.781 E(ELEC)=35.200 | | E(HARM)=0.000 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=3.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4643.354 E(kin)=5388.187 temperature=376.827 | | Etotal =-10031.541 grad(E)=30.318 E(BOND)=1828.541 E(ANGL)=1544.386 | | E(DIHE)=2278.633 E(IMPR)=371.846 E(VDW )=446.446 E(ELEC)=-16537.377 | | E(HARM)=0.000 E(CDIH)=11.472 E(NCS )=0.000 E(NOE )=24.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.182 E(kin)=49.003 temperature=3.427 | | Etotal =153.626 grad(E)=0.390 E(BOND)=35.830 E(ANGL)=44.195 | | E(DIHE)=8.204 E(IMPR)=33.272 E(VDW )=63.414 E(ELEC)=139.574 | | E(HARM)=0.000 E(CDIH)=2.855 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 580733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4923.317 E(kin)=5427.107 temperature=379.549 | | Etotal =-10350.425 grad(E)=29.877 E(BOND)=1776.398 E(ANGL)=1524.558 | | E(DIHE)=2271.475 E(IMPR)=382.762 E(VDW )=435.221 E(ELEC)=-16768.711 | | E(HARM)=0.000 E(CDIH)=7.558 E(NCS )=0.000 E(NOE )=20.315 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4837.005 E(kin)=5379.682 temperature=376.232 | | Etotal =-10216.687 grad(E)=30.059 E(BOND)=1809.826 E(ANGL)=1516.696 | | E(DIHE)=2276.256 E(IMPR)=361.851 E(VDW )=524.459 E(ELEC)=-16740.538 | | E(HARM)=0.000 E(CDIH)=11.134 E(NCS )=0.000 E(NOE )=23.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.262 E(kin)=44.888 temperature=3.139 | | Etotal =59.043 grad(E)=0.239 E(BOND)=30.002 E(ANGL)=25.985 | | E(DIHE)=6.507 E(IMPR)=11.248 E(VDW )=39.207 E(ELEC)=26.362 | | E(HARM)=0.000 E(CDIH)=3.335 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4691.766 E(kin)=5386.061 temperature=376.678 | | Etotal =-10077.827 grad(E)=30.253 E(BOND)=1823.863 E(ANGL)=1537.464 | | E(DIHE)=2278.039 E(IMPR)=369.347 E(VDW )=465.949 E(ELEC)=-16588.167 | | E(HARM)=0.000 E(CDIH)=11.388 E(NCS )=0.000 E(NOE )=24.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.205 E(kin)=48.148 temperature=3.367 | | Etotal =158.113 grad(E)=0.376 E(BOND)=35.405 E(ANGL)=42.160 | | E(DIHE)=7.882 E(IMPR)=29.675 E(VDW )=67.390 E(ELEC)=150.077 | | E(HARM)=0.000 E(CDIH)=2.986 E(NCS )=0.000 E(NOE )=4.260 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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 4797 SELRPN: 849 atoms have been selected out of 4797 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 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/ps] : 0.03898 0.00939 -0.05000 ang. mom. [amu A/ps] : -63639.90522 7775.59277 -39122.42937 kin. ener. [Kcal/mol] : 1.17732 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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)=-5055.188 E(kin)=5126.164 temperature=358.502 | | Etotal =-10181.352 grad(E)=29.856 E(BOND)=1744.431 E(ANGL)=1572.491 | | E(DIHE)=2271.475 E(IMPR)=535.867 E(VDW )=435.221 E(ELEC)=-16768.711 | | E(HARM)=0.000 E(CDIH)=7.558 E(NCS )=0.000 E(NOE )=20.315 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5528.053 E(kin)=5024.720 temperature=351.408 | | Etotal =-10552.773 grad(E)=28.707 E(BOND)=1709.869 E(ANGL)=1445.604 | | E(DIHE)=2289.616 E(IMPR)=353.320 E(VDW )=482.305 E(ELEC)=-16867.036 | | E(HARM)=0.000 E(CDIH)=13.381 E(NCS )=0.000 E(NOE )=20.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5388.802 E(kin)=5060.175 temperature=353.887 | | Etotal =-10448.977 grad(E)=29.204 E(BOND)=1730.243 E(ANGL)=1466.975 | | E(DIHE)=2280.422 E(IMPR)=379.846 E(VDW )=448.926 E(ELEC)=-16788.740 | | E(HARM)=0.000 E(CDIH)=10.254 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.342 E(kin)=51.777 temperature=3.621 | | Etotal =96.507 grad(E)=0.318 E(BOND)=31.673 E(ANGL)=47.416 | | E(DIHE)=4.522 E(IMPR)=35.498 E(VDW )=37.244 E(ELEC)=59.510 | | E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=3.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5588.308 E(kin)=5041.968 temperature=352.614 | | Etotal =-10630.276 grad(E)=28.430 E(BOND)=1742.925 E(ANGL)=1450.938 | | E(DIHE)=2285.482 E(IMPR)=342.864 E(VDW )=478.344 E(ELEC)=-16976.290 | | E(HARM)=0.000 E(CDIH)=18.459 E(NCS )=0.000 E(NOE )=27.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5542.955 E(kin)=5011.344 temperature=350.472 | | Etotal =-10554.299 grad(E)=29.010 E(BOND)=1719.499 E(ANGL)=1442.199 | | E(DIHE)=2286.430 E(IMPR)=346.511 E(VDW )=498.075 E(ELEC)=-16888.507 | | E(HARM)=0.000 E(CDIH)=15.558 E(NCS )=0.000 E(NOE )=25.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.722 E(kin)=31.931 temperature=2.233 | | Etotal =45.534 grad(E)=0.314 E(BOND)=30.852 E(ANGL)=31.913 | | E(DIHE)=7.864 E(IMPR)=11.001 E(VDW )=15.732 E(ELEC)=53.047 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=4.146 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5465.879 E(kin)=5035.760 temperature=352.180 | | Etotal =-10501.638 grad(E)=29.107 E(BOND)=1724.871 E(ANGL)=1454.587 | | E(DIHE)=2283.426 E(IMPR)=363.179 E(VDW )=473.500 E(ELEC)=-16838.623 | | E(HARM)=0.000 E(CDIH)=12.906 E(NCS )=0.000 E(NOE )=24.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.582 E(kin)=49.460 temperature=3.459 | | Etotal =92.014 grad(E)=0.330 E(BOND)=31.723 E(ANGL)=42.271 | | E(DIHE)=7.083 E(IMPR)=31.119 E(VDW )=37.699 E(ELEC)=75.273 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=4.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5654.305 E(kin)=5044.884 temperature=352.818 | | Etotal =-10699.189 grad(E)=28.533 E(BOND)=1765.442 E(ANGL)=1384.673 | | E(DIHE)=2286.537 E(IMPR)=363.723 E(VDW )=575.392 E(ELEC)=-17123.240 | | E(HARM)=0.000 E(CDIH)=21.250 E(NCS )=0.000 E(NOE )=27.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5625.293 E(kin)=5013.350 temperature=350.613 | | Etotal =-10638.644 grad(E)=28.877 E(BOND)=1711.868 E(ANGL)=1455.925 | | E(DIHE)=2287.894 E(IMPR)=352.924 E(VDW )=552.698 E(ELEC)=-17040.695 | | E(HARM)=0.000 E(CDIH)=11.811 E(NCS )=0.000 E(NOE )=28.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.142 E(kin)=34.183 temperature=2.391 | | Etotal =43.877 grad(E)=0.335 E(BOND)=25.165 E(ANGL)=29.973 | | E(DIHE)=6.666 E(IMPR)=11.424 E(VDW )=41.093 E(ELEC)=67.319 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=7.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5519.017 E(kin)=5028.290 temperature=351.657 | | Etotal =-10547.307 grad(E)=29.030 E(BOND)=1720.537 E(ANGL)=1455.033 | | E(DIHE)=2284.915 E(IMPR)=359.760 E(VDW )=499.899 E(ELEC)=-16905.981 | | E(HARM)=0.000 E(CDIH)=12.541 E(NCS )=0.000 E(NOE )=25.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.011 E(kin)=46.173 temperature=3.229 | | Etotal =102.261 grad(E)=0.349 E(BOND)=30.324 E(ANGL)=38.614 | | E(DIHE)=7.259 E(IMPR)=26.692 E(VDW )=53.891 E(ELEC)=119.842 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=6.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5813.731 E(kin)=5004.115 temperature=349.967 | | Etotal =-10817.846 grad(E)=28.502 E(BOND)=1706.862 E(ANGL)=1408.128 | | E(DIHE)=2280.508 E(IMPR)=338.364 E(VDW )=526.430 E(ELEC)=-17112.813 | | E(HARM)=0.000 E(CDIH)=12.440 E(NCS )=0.000 E(NOE )=22.236 | | 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)=-5733.242 E(kin)=5023.436 temperature=351.318 | | Etotal =-10756.677 grad(E)=28.801 E(BOND)=1697.807 E(ANGL)=1436.187 | | E(DIHE)=2271.696 E(IMPR)=349.764 E(VDW )=516.034 E(ELEC)=-17064.783 | | E(HARM)=0.000 E(CDIH)=12.667 E(NCS )=0.000 E(NOE )=23.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.457 E(kin)=28.061 temperature=1.962 | | Etotal =56.195 grad(E)=0.241 E(BOND)=35.906 E(ANGL)=31.790 | | E(DIHE)=7.091 E(IMPR)=14.127 E(VDW )=21.578 E(ELEC)=31.878 | | E(HARM)=0.000 E(CDIH)=2.922 E(NCS )=0.000 E(NOE )=2.356 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5572.573 E(kin)=5027.076 temperature=351.572 | | Etotal =-10599.649 grad(E)=28.973 E(BOND)=1714.854 E(ANGL)=1450.322 | | E(DIHE)=2281.610 E(IMPR)=357.261 E(VDW )=503.933 E(ELEC)=-16945.681 | | E(HARM)=0.000 E(CDIH)=12.572 E(NCS )=0.000 E(NOE )=25.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.170 E(kin)=42.429 temperature=2.967 | | Etotal =129.814 grad(E)=0.340 E(BOND)=33.299 E(ANGL)=37.915 | | E(DIHE)=9.212 E(IMPR)=24.555 E(VDW )=48.408 E(ELEC)=125.515 | | E(HARM)=0.000 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=5.462 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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 4797 SELRPN: 849 atoms have been selected out of 4797 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 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/ps] : 0.00373 -0.02049 -0.04121 ang. mom. [amu A/ps] : 106819.81725 103792.50315 -52801.54742 kin. ener. [Kcal/mol] : 0.61113 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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)=-5960.040 E(kin)=4706.543 temperature=329.156 | | Etotal =-10666.582 grad(E)=28.591 E(BOND)=1677.297 E(ANGL)=1453.610 | | E(DIHE)=2280.508 E(IMPR)=473.710 E(VDW )=526.430 E(ELEC)=-17112.813 | | E(HARM)=0.000 E(CDIH)=12.440 E(NCS )=0.000 E(NOE )=22.236 | | 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 587131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6396.320 E(kin)=4697.095 temperature=328.495 | | Etotal =-11093.416 grad(E)=27.637 E(BOND)=1672.276 E(ANGL)=1312.609 | | E(DIHE)=2284.050 E(IMPR)=353.553 E(VDW )=531.810 E(ELEC)=-17280.104 | | E(HARM)=0.000 E(CDIH)=13.323 E(NCS )=0.000 E(NOE )=19.068 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6227.374 E(kin)=4700.288 temperature=328.718 | | Etotal =-10927.662 grad(E)=28.366 E(BOND)=1660.649 E(ANGL)=1380.754 | | E(DIHE)=2280.942 E(IMPR)=370.156 E(VDW )=516.105 E(ELEC)=-17171.026 | | E(HARM)=0.000 E(CDIH)=11.296 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.538 E(kin)=35.269 temperature=2.467 | | Etotal =103.317 grad(E)=0.312 E(BOND)=31.815 E(ANGL)=34.421 | | E(DIHE)=4.869 E(IMPR)=30.546 E(VDW )=16.388 E(ELEC)=40.007 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=3.779 | | 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 587286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6522.531 E(kin)=4691.019 temperature=328.070 | | Etotal =-11213.549 grad(E)=27.620 E(BOND)=1676.216 E(ANGL)=1319.550 | | E(DIHE)=2272.174 E(IMPR)=317.503 E(VDW )=597.890 E(ELEC)=-17439.975 | | E(HARM)=0.000 E(CDIH)=8.984 E(NCS )=0.000 E(NOE )=34.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6473.368 E(kin)=4663.024 temperature=326.112 | | Etotal =-11136.393 grad(E)=27.943 E(BOND)=1631.561 E(ANGL)=1342.908 | | E(DIHE)=2283.706 E(IMPR)=346.926 E(VDW )=580.056 E(ELEC)=-17359.641 | | E(HARM)=0.000 E(CDIH)=10.232 E(NCS )=0.000 E(NOE )=27.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.971 E(kin)=30.763 temperature=2.151 | | Etotal =46.436 grad(E)=0.260 E(BOND)=37.727 E(ANGL)=22.195 | | E(DIHE)=9.786 E(IMPR)=16.859 E(VDW )=20.231 E(ELEC)=59.575 | | E(HARM)=0.000 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=4.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6350.371 E(kin)=4681.656 temperature=327.415 | | Etotal =-11032.027 grad(E)=28.155 E(BOND)=1646.105 E(ANGL)=1361.831 | | E(DIHE)=2282.324 E(IMPR)=358.541 E(VDW )=548.081 E(ELEC)=-17265.334 | | E(HARM)=0.000 E(CDIH)=10.764 E(NCS )=0.000 E(NOE )=25.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.618 E(kin)=37.977 temperature=2.656 | | Etotal =131.558 grad(E)=0.356 E(BOND)=37.806 E(ANGL)=34.595 | | E(DIHE)=7.852 E(IMPR)=27.268 E(VDW )=36.897 E(ELEC)=107.092 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=4.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6595.892 E(kin)=4650.789 temperature=325.257 | | Etotal =-11246.681 grad(E)=27.712 E(BOND)=1633.263 E(ANGL)=1341.579 | | E(DIHE)=2271.150 E(IMPR)=325.306 E(VDW )=670.617 E(ELEC)=-17529.024 | | E(HARM)=0.000 E(CDIH)=15.364 E(NCS )=0.000 E(NOE )=25.065 | | 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)=-6549.120 E(kin)=4655.307 temperature=325.572 | | Etotal =-11204.427 grad(E)=27.843 E(BOND)=1632.697 E(ANGL)=1347.390 | | E(DIHE)=2273.018 E(IMPR)=312.559 E(VDW )=633.259 E(ELEC)=-17441.172 | | E(HARM)=0.000 E(CDIH)=10.229 E(NCS )=0.000 E(NOE )=27.593 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.292 E(kin)=35.108 temperature=2.455 | | Etotal =41.004 grad(E)=0.143 E(BOND)=37.568 E(ANGL)=25.721 | | E(DIHE)=7.934 E(IMPR)=14.301 E(VDW )=22.170 E(ELEC)=41.539 | | E(HARM)=0.000 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=6.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6416.621 E(kin)=4672.873 temperature=326.801 | | Etotal =-11089.494 grad(E)=28.051 E(BOND)=1641.636 E(ANGL)=1357.017 | | E(DIHE)=2279.222 E(IMPR)=343.214 E(VDW )=576.473 E(ELEC)=-17323.946 | | E(HARM)=0.000 E(CDIH)=10.586 E(NCS )=0.000 E(NOE )=26.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.134 E(kin)=39.073 temperature=2.733 | | Etotal =136.761 grad(E)=0.336 E(BOND)=38.253 E(ANGL)=32.630 | | E(DIHE)=9.018 E(IMPR)=32.152 E(VDW )=51.804 E(ELEC)=122.849 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=5.246 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6690.147 E(kin)=4663.178 temperature=326.123 | | Etotal =-11353.325 grad(E)=27.304 E(BOND)=1605.949 E(ANGL)=1328.013 | | E(DIHE)=2279.966 E(IMPR)=331.530 E(VDW )=593.664 E(ELEC)=-17535.938 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=35.075 | | 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)=-6622.641 E(kin)=4659.170 temperature=325.843 | | Etotal =-11281.811 grad(E)=27.729 E(BOND)=1624.078 E(ANGL)=1322.160 | | E(DIHE)=2270.458 E(IMPR)=326.888 E(VDW )=624.002 E(ELEC)=-17489.006 | | E(HARM)=0.000 E(CDIH)=11.846 E(NCS )=0.000 E(NOE )=27.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.570 E(kin)=24.672 temperature=1.725 | | Etotal =49.019 grad(E)=0.196 E(BOND)=32.613 E(ANGL)=20.150 | | E(DIHE)=6.719 E(IMPR)=13.520 E(VDW )=56.732 E(ELEC)=32.730 | | E(HARM)=0.000 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=4.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6468.126 E(kin)=4669.447 temperature=326.561 | | Etotal =-11137.573 grad(E)=27.970 E(BOND)=1637.246 E(ANGL)=1348.303 | | E(DIHE)=2277.031 E(IMPR)=339.132 E(VDW )=588.356 E(ELEC)=-17365.211 | | E(HARM)=0.000 E(CDIH)=10.901 E(NCS )=0.000 E(NOE )=26.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.797 E(kin)=36.502 temperature=2.553 | | Etotal =146.844 grad(E)=0.337 E(BOND)=37.698 E(ANGL)=33.584 | | E(DIHE)=9.310 E(IMPR)=29.512 E(VDW )=56.930 E(ELEC)=129.210 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=5.083 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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 4797 SELRPN: 849 atoms have been selected out of 4797 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 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/ps] : -0.01381 0.01458 0.01354 ang. mom. [amu A/ps] : 15077.40931 -70530.64700-160257.87683 kin. ener. [Kcal/mol] : 0.16823 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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)=-6898.506 E(kin)=4307.147 temperature=301.224 | | Etotal =-11205.653 grad(E)=27.481 E(BOND)=1579.041 E(ANGL)=1373.559 | | E(DIHE)=2279.966 E(IMPR)=460.564 E(VDW )=593.664 E(ELEC)=-17535.938 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=35.075 | | 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 592432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7251.332 E(kin)=4251.522 temperature=297.334 | | Etotal =-11502.854 grad(E)=27.169 E(BOND)=1602.730 E(ANGL)=1272.773 | | E(DIHE)=2276.992 E(IMPR)=314.236 E(VDW )=657.931 E(ELEC)=-17668.928 | | E(HARM)=0.000 E(CDIH)=10.075 E(NCS )=0.000 E(NOE )=31.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7129.766 E(kin)=4332.290 temperature=302.982 | | Etotal =-11462.057 grad(E)=27.011 E(BOND)=1563.904 E(ANGL)=1283.989 | | E(DIHE)=2275.150 E(IMPR)=330.242 E(VDW )=631.874 E(ELEC)=-17587.089 | | E(HARM)=0.000 E(CDIH)=11.471 E(NCS )=0.000 E(NOE )=28.403 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.515 E(kin)=45.226 temperature=3.163 | | Etotal =92.250 grad(E)=0.279 E(BOND)=29.382 E(ANGL)=32.835 | | E(DIHE)=4.294 E(IMPR)=37.575 E(VDW )=17.182 E(ELEC)=48.090 | | E(HARM)=0.000 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=3.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7384.683 E(kin)=4281.254 temperature=299.413 | | Etotal =-11665.937 grad(E)=26.531 E(BOND)=1561.390 E(ANGL)=1231.802 | | E(DIHE)=2259.687 E(IMPR)=329.074 E(VDW )=694.379 E(ELEC)=-17769.896 | | E(HARM)=0.000 E(CDIH)=6.837 E(NCS )=0.000 E(NOE )=20.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7318.828 E(kin)=4305.664 temperature=301.120 | | Etotal =-11624.492 grad(E)=26.767 E(BOND)=1547.734 E(ANGL)=1248.761 | | E(DIHE)=2268.841 E(IMPR)=307.955 E(VDW )=696.298 E(ELEC)=-17732.067 | | E(HARM)=0.000 E(CDIH)=8.757 E(NCS )=0.000 E(NOE )=29.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.050 E(kin)=36.283 temperature=2.537 | | Etotal =57.661 grad(E)=0.274 E(BOND)=30.115 E(ANGL)=23.491 | | E(DIHE)=4.900 E(IMPR)=11.627 E(VDW )=29.239 E(ELEC)=64.986 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=4.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7224.297 E(kin)=4318.977 temperature=302.051 | | Etotal =-11543.274 grad(E)=26.889 E(BOND)=1555.819 E(ANGL)=1266.375 | | E(DIHE)=2271.996 E(IMPR)=319.099 E(VDW )=664.086 E(ELEC)=-17659.578 | | E(HARM)=0.000 E(CDIH)=10.114 E(NCS )=0.000 E(NOE )=28.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.027 E(kin)=43.107 temperature=3.015 | | Etotal =111.865 grad(E)=0.302 E(BOND)=30.829 E(ANGL)=33.545 | | E(DIHE)=5.584 E(IMPR)=29.962 E(VDW )=40.158 E(ELEC)=92.318 | | E(HARM)=0.000 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=4.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7492.277 E(kin)=4302.205 temperature=300.878 | | Etotal =-11794.482 grad(E)=26.552 E(BOND)=1560.047 E(ANGL)=1247.577 | | E(DIHE)=2266.039 E(IMPR)=301.186 E(VDW )=728.524 E(ELEC)=-17940.876 | | E(HARM)=0.000 E(CDIH)=8.892 E(NCS )=0.000 E(NOE )=34.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7430.398 E(kin)=4303.410 temperature=300.962 | | Etotal =-11733.808 grad(E)=26.630 E(BOND)=1536.685 E(ANGL)=1246.470 | | E(DIHE)=2263.359 E(IMPR)=323.968 E(VDW )=706.473 E(ELEC)=-17847.526 | | E(HARM)=0.000 E(CDIH)=10.341 E(NCS )=0.000 E(NOE )=26.422 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.562 E(kin)=24.740 temperature=1.730 | | Etotal =47.974 grad(E)=0.212 E(BOND)=26.973 E(ANGL)=20.722 | | E(DIHE)=5.412 E(IMPR)=11.475 E(VDW )=18.907 E(ELEC)=54.355 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=4.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7292.998 E(kin)=4313.788 temperature=301.688 | | Etotal =-11606.786 grad(E)=26.803 E(BOND)=1549.441 E(ANGL)=1259.740 | | E(DIHE)=2269.117 E(IMPR)=320.722 E(VDW )=678.215 E(ELEC)=-17722.228 | | E(HARM)=0.000 E(CDIH)=10.190 E(NCS )=0.000 E(NOE )=28.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.031 E(kin)=38.687 temperature=2.706 | | Etotal =131.061 grad(E)=0.301 E(BOND)=30.944 E(ANGL)=31.326 | | E(DIHE)=6.865 E(IMPR)=25.449 E(VDW )=39.919 E(ELEC)=120.484 | | E(HARM)=0.000 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=4.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7475.845 E(kin)=4297.660 temperature=300.560 | | Etotal =-11773.505 grad(E)=26.391 E(BOND)=1554.705 E(ANGL)=1223.588 | | E(DIHE)=2266.167 E(IMPR)=308.040 E(VDW )=616.332 E(ELEC)=-17776.310 | | E(HARM)=0.000 E(CDIH)=6.996 E(NCS )=0.000 E(NOE )=26.977 | | 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)=-7492.899 E(kin)=4287.048 temperature=299.818 | | Etotal =-11779.947 grad(E)=26.579 E(BOND)=1531.947 E(ANGL)=1222.003 | | E(DIHE)=2271.332 E(IMPR)=306.830 E(VDW )=684.284 E(ELEC)=-17832.176 | | E(HARM)=0.000 E(CDIH)=9.892 E(NCS )=0.000 E(NOE )=25.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.737 E(kin)=34.395 temperature=2.405 | | Etotal =43.550 grad(E)=0.188 E(BOND)=29.943 E(ANGL)=23.896 | | E(DIHE)=6.530 E(IMPR)=13.028 E(VDW )=34.617 E(ELEC)=39.723 | | E(HARM)=0.000 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=4.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7342.973 E(kin)=4307.103 temperature=301.221 | | Etotal =-11650.076 grad(E)=26.747 E(BOND)=1545.068 E(ANGL)=1250.306 | | E(DIHE)=2269.671 E(IMPR)=317.249 E(VDW )=679.732 E(ELEC)=-17749.715 | | E(HARM)=0.000 E(CDIH)=10.115 E(NCS )=0.000 E(NOE )=27.499 | | 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 200 steps ----------------------- | E(kin)+E(total)=152.553 E(kin)=39.399 temperature=2.755 | | Etotal =137.764 grad(E)=0.294 E(BOND)=31.617 E(ANGL)=33.849 | | E(DIHE)=6.850 E(IMPR)=23.756 E(VDW )=38.751 E(ELEC)=116.398 | | E(HARM)=0.000 E(CDIH)=2.977 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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 4797 SELRPN: 849 atoms have been selected out of 4797 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 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/ps] : -0.01167 0.04152 0.03921 ang. mom. [amu A/ps] : 955.77354-119647.37369 55778.94911 kin. ener. [Kcal/mol] : 0.97395 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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)=-7736.249 E(kin)=3925.555 temperature=274.537 | | Etotal =-11661.804 grad(E)=26.733 E(BOND)=1527.877 E(ANGL)=1266.064 | | E(DIHE)=2266.167 E(IMPR)=404.093 E(VDW )=616.332 E(ELEC)=-17776.310 | | E(HARM)=0.000 E(CDIH)=6.996 E(NCS )=0.000 E(NOE )=26.977 | | 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 598789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8182.187 E(kin)=3979.396 temperature=278.302 | | Etotal =-12161.583 grad(E)=25.824 E(BOND)=1454.889 E(ANGL)=1146.889 | | E(DIHE)=2264.806 E(IMPR)=302.227 E(VDW )=730.550 E(ELEC)=-18100.536 | | E(HARM)=0.000 E(CDIH)=8.841 E(NCS )=0.000 E(NOE )=30.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8000.762 E(kin)=3987.744 temperature=278.886 | | Etotal =-11988.506 grad(E)=26.178 E(BOND)=1478.277 E(ANGL)=1191.448 | | E(DIHE)=2271.674 E(IMPR)=316.144 E(VDW )=674.445 E(ELEC)=-17957.534 | | E(HARM)=0.000 E(CDIH)=10.258 E(NCS )=0.000 E(NOE )=26.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.536 E(kin)=32.024 temperature=2.240 | | Etotal =119.557 grad(E)=0.255 E(BOND)=23.290 E(ANGL)=26.319 | | E(DIHE)=5.359 E(IMPR)=20.155 E(VDW )=43.783 E(ELEC)=119.219 | | E(HARM)=0.000 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=3.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8220.369 E(kin)=3948.930 temperature=276.171 | | Etotal =-12169.299 grad(E)=25.739 E(BOND)=1439.995 E(ANGL)=1169.413 | | E(DIHE)=2279.826 E(IMPR)=275.333 E(VDW )=887.272 E(ELEC)=-18249.638 | | E(HARM)=0.000 E(CDIH)=8.446 E(NCS )=0.000 E(NOE )=20.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8220.450 E(kin)=3935.807 temperature=275.254 | | Etotal =-12156.257 grad(E)=25.827 E(BOND)=1465.207 E(ANGL)=1157.170 | | E(DIHE)=2276.130 E(IMPR)=297.761 E(VDW )=853.368 E(ELEC)=-18241.171 | | E(HARM)=0.000 E(CDIH)=9.147 E(NCS )=0.000 E(NOE )=26.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.916 E(kin)=22.158 temperature=1.550 | | Etotal =21.994 grad(E)=0.185 E(BOND)=19.598 E(ANGL)=17.336 | | E(DIHE)=7.381 E(IMPR)=12.719 E(VDW )=52.581 E(ELEC)=63.781 | | E(HARM)=0.000 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=2.792 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8110.606 E(kin)=3961.776 temperature=277.070 | | Etotal =-12072.381 grad(E)=26.003 E(BOND)=1471.742 E(ANGL)=1174.309 | | E(DIHE)=2273.902 E(IMPR)=306.953 E(VDW )=763.906 E(ELEC)=-18099.352 | | E(HARM)=0.000 E(CDIH)=9.703 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.527 E(kin)=37.850 temperature=2.647 | | Etotal =120.099 grad(E)=0.284 E(BOND)=22.494 E(ANGL)=28.113 | | E(DIHE)=6.824 E(IMPR)=19.196 E(VDW )=101.706 E(ELEC)=171.035 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=3.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8302.710 E(kin)=3961.253 temperature=277.033 | | Etotal =-12263.963 grad(E)=25.612 E(BOND)=1413.710 E(ANGL)=1163.257 | | E(DIHE)=2280.368 E(IMPR)=267.415 E(VDW )=746.661 E(ELEC)=-18166.667 | | E(HARM)=0.000 E(CDIH)=6.964 E(NCS )=0.000 E(NOE )=24.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8286.899 E(kin)=3943.344 temperature=275.781 | | Etotal =-12230.243 grad(E)=25.691 E(BOND)=1455.644 E(ANGL)=1157.464 | | E(DIHE)=2278.222 E(IMPR)=274.515 E(VDW )=804.365 E(ELEC)=-18235.600 | | E(HARM)=0.000 E(CDIH)=9.460 E(NCS )=0.000 E(NOE )=25.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.152 E(kin)=23.085 temperature=1.614 | | Etotal =30.818 grad(E)=0.179 E(BOND)=25.587 E(ANGL)=21.166 | | E(DIHE)=6.158 E(IMPR)=10.938 E(VDW )=46.452 E(ELEC)=36.190 | | E(HARM)=0.000 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=3.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8169.370 E(kin)=3955.632 temperature=276.640 | | Etotal =-12125.002 grad(E)=25.899 E(BOND)=1466.376 E(ANGL)=1168.694 | | E(DIHE)=2275.342 E(IMPR)=296.140 E(VDW )=777.392 E(ELEC)=-18144.768 | | E(HARM)=0.000 E(CDIH)=9.622 E(NCS )=0.000 E(NOE )=26.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.849 E(kin)=34.760 temperature=2.431 | | Etotal =124.380 grad(E)=0.293 E(BOND)=24.762 E(ANGL)=27.190 | | E(DIHE)=6.916 E(IMPR)=22.790 E(VDW )=89.326 E(ELEC)=155.125 | | E(HARM)=0.000 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=3.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8366.577 E(kin)=3937.999 temperature=275.407 | | Etotal =-12304.576 grad(E)=25.463 E(BOND)=1428.045 E(ANGL)=1176.556 | | E(DIHE)=2279.568 E(IMPR)=284.342 E(VDW )=759.671 E(ELEC)=-18278.865 | | E(HARM)=0.000 E(CDIH)=7.602 E(NCS )=0.000 E(NOE )=38.505 | | 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)=-8347.190 E(kin)=3939.054 temperature=275.481 | | Etotal =-12286.244 grad(E)=25.566 E(BOND)=1446.486 E(ANGL)=1148.237 | | E(DIHE)=2277.295 E(IMPR)=288.078 E(VDW )=782.915 E(ELEC)=-18267.833 | | E(HARM)=0.000 E(CDIH)=9.247 E(NCS )=0.000 E(NOE )=29.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.957 E(kin)=24.436 temperature=1.709 | | Etotal =25.779 grad(E)=0.142 E(BOND)=22.844 E(ANGL)=20.348 | | E(DIHE)=3.974 E(IMPR)=12.321 E(VDW )=27.491 E(ELEC)=32.063 | | E(HARM)=0.000 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=6.930 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8213.825 E(kin)=3951.487 temperature=276.350 | | Etotal =-12165.312 grad(E)=25.816 E(BOND)=1461.404 E(ANGL)=1163.580 | | E(DIHE)=2275.830 E(IMPR)=294.125 E(VDW )=778.773 E(ELEC)=-18175.534 | | E(HARM)=0.000 E(CDIH)=9.528 E(NCS )=0.000 E(NOE )=26.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.939 E(kin)=33.271 temperature=2.327 | | Etotal =129.010 grad(E)=0.300 E(BOND)=25.778 E(ANGL)=27.137 | | E(DIHE)=6.367 E(IMPR)=20.968 E(VDW )=78.607 E(ELEC)=145.412 | | E(HARM)=0.000 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=4.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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 4797 SELRPN: 849 atoms have been selected out of 4797 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 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/ps] : 0.02807 -0.00745 -0.03265 ang. mom. [amu A/ps] : -33359.01798 55943.25607 -5540.73222 kin. ener. [Kcal/mol] : 0.54728 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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)=-8631.955 E(kin)=3571.073 temperature=249.746 | | Etotal =-12203.028 grad(E)=25.979 E(BOND)=1405.156 E(ANGL)=1216.553 | | E(DIHE)=2279.568 E(IMPR)=368.782 E(VDW )=759.671 E(ELEC)=-18278.865 | | E(HARM)=0.000 E(CDIH)=7.602 E(NCS )=0.000 E(NOE )=38.505 | | 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 603529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8995.751 E(kin)=3592.248 temperature=251.227 | | Etotal =-12587.999 grad(E)=25.059 E(BOND)=1358.183 E(ANGL)=1122.137 | | E(DIHE)=2284.803 E(IMPR)=267.909 E(VDW )=780.562 E(ELEC)=-18435.198 | | E(HARM)=0.000 E(CDIH)=10.153 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8858.566 E(kin)=3619.235 temperature=253.114 | | Etotal =-12477.801 grad(E)=25.346 E(BOND)=1403.996 E(ANGL)=1107.561 | | E(DIHE)=2286.796 E(IMPR)=291.495 E(VDW )=799.786 E(ELEC)=-18403.422 | | E(HARM)=0.000 E(CDIH)=10.332 E(NCS )=0.000 E(NOE )=25.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.984 E(kin)=32.055 temperature=2.242 | | Etotal =99.153 grad(E)=0.233 E(BOND)=16.582 E(ANGL)=23.541 | | E(DIHE)=5.894 E(IMPR)=19.522 E(VDW )=16.944 E(ELEC)=66.729 | | E(HARM)=0.000 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=4.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9191.574 E(kin)=3584.390 temperature=250.677 | | Etotal =-12775.964 grad(E)=24.822 E(BOND)=1372.590 E(ANGL)=1107.164 | | E(DIHE)=2259.603 E(IMPR)=265.900 E(VDW )=876.147 E(ELEC)=-18680.329 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=17.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9092.594 E(kin)=3598.973 temperature=251.697 | | Etotal =-12691.567 grad(E)=24.928 E(BOND)=1377.621 E(ANGL)=1092.926 | | E(DIHE)=2270.190 E(IMPR)=264.831 E(VDW )=783.697 E(ELEC)=-18515.256 | | E(HARM)=0.000 E(CDIH)=10.279 E(NCS )=0.000 E(NOE )=24.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.966 E(kin)=21.107 temperature=1.476 | | Etotal =65.713 grad(E)=0.183 E(BOND)=18.002 E(ANGL)=20.868 | | E(DIHE)=11.688 E(IMPR)=7.297 E(VDW )=58.741 E(ELEC)=103.256 | | E(HARM)=0.000 E(CDIH)=2.899 E(NCS )=0.000 E(NOE )=3.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8975.580 E(kin)=3609.104 temperature=252.406 | | Etotal =-12584.684 grad(E)=25.137 E(BOND)=1390.809 E(ANGL)=1100.243 | | E(DIHE)=2278.493 E(IMPR)=278.163 E(VDW )=791.742 E(ELEC)=-18459.339 | | E(HARM)=0.000 E(CDIH)=10.306 E(NCS )=0.000 E(NOE )=24.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.669 E(kin)=28.968 temperature=2.026 | | Etotal =136.010 grad(E)=0.296 E(BOND)=21.758 E(ANGL)=23.417 | | E(DIHE)=12.435 E(IMPR)=19.873 E(VDW )=43.972 E(ELEC)=103.363 | | E(HARM)=0.000 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=4.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9166.483 E(kin)=3606.881 temperature=252.250 | | Etotal =-12773.364 grad(E)=24.624 E(BOND)=1308.184 E(ANGL)=1080.866 | | E(DIHE)=2267.617 E(IMPR)=292.257 E(VDW )=859.919 E(ELEC)=-18626.868 | | E(HARM)=0.000 E(CDIH)=12.853 E(NCS )=0.000 E(NOE )=31.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9171.608 E(kin)=3571.558 temperature=249.780 | | Etotal =-12743.166 grad(E)=24.767 E(BOND)=1379.116 E(ANGL)=1077.563 | | E(DIHE)=2267.498 E(IMPR)=285.040 E(VDW )=890.797 E(ELEC)=-18677.558 | | E(HARM)=0.000 E(CDIH)=8.920 E(NCS )=0.000 E(NOE )=25.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.159 E(kin)=24.316 temperature=1.701 | | Etotal =27.638 grad(E)=0.124 E(BOND)=19.571 E(ANGL)=17.935 | | E(DIHE)=5.185 E(IMPR)=9.101 E(VDW )=10.714 E(ELEC)=18.689 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=3.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9040.923 E(kin)=3596.589 temperature=251.530 | | Etotal =-12637.511 grad(E)=25.014 E(BOND)=1386.911 E(ANGL)=1092.683 | | E(DIHE)=2274.828 E(IMPR)=280.455 E(VDW )=824.760 E(ELEC)=-18532.078 | | E(HARM)=0.000 E(CDIH)=9.844 E(NCS )=0.000 E(NOE )=25.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.609 E(kin)=32.708 temperature=2.287 | | Etotal =134.791 grad(E)=0.307 E(BOND)=21.764 E(ANGL)=24.230 | | E(DIHE)=11.786 E(IMPR)=17.361 E(VDW )=59.226 E(ELEC)=133.496 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=4.022 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9196.204 E(kin)=3562.479 temperature=249.145 | | Etotal =-12758.683 grad(E)=24.787 E(BOND)=1367.705 E(ANGL)=1106.597 | | E(DIHE)=2262.415 E(IMPR)=273.994 E(VDW )=867.376 E(ELEC)=-18673.651 | | E(HARM)=0.000 E(CDIH)=11.502 E(NCS )=0.000 E(NOE )=25.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9180.055 E(kin)=3577.903 temperature=250.223 | | Etotal =-12757.959 grad(E)=24.771 E(BOND)=1370.483 E(ANGL)=1071.928 | | E(DIHE)=2274.351 E(IMPR)=275.706 E(VDW )=829.812 E(ELEC)=-18619.023 | | E(HARM)=0.000 E(CDIH)=10.728 E(NCS )=0.000 E(NOE )=28.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.136 E(kin)=21.996 temperature=1.538 | | Etotal =22.965 grad(E)=0.141 E(BOND)=24.628 E(ANGL)=22.250 | | E(DIHE)=5.152 E(IMPR)=8.748 E(VDW )=15.454 E(ELEC)=25.785 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=4.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9075.706 E(kin)=3591.917 temperature=251.204 | | Etotal =-12667.623 grad(E)=24.953 E(BOND)=1382.804 E(ANGL)=1087.495 | | E(DIHE)=2274.709 E(IMPR)=279.268 E(VDW )=826.023 E(ELEC)=-18553.815 | | E(HARM)=0.000 E(CDIH)=10.065 E(NCS )=0.000 E(NOE )=25.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.123 E(kin)=31.445 temperature=2.199 | | Etotal =128.368 grad(E)=0.294 E(BOND)=23.611 E(ANGL)=25.394 | | E(DIHE)=10.529 E(IMPR)=15.793 E(VDW )=51.916 E(ELEC)=122.268 | | E(HARM)=0.000 E(CDIH)=2.504 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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 4797 SELRPN: 849 atoms have been selected out of 4797 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 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/ps] : 0.03144 -0.00433 -0.02438 ang. mom. [amu A/ps] :-127650.38164 105129.26922 -98882.78174 kin. ener. [Kcal/mol] : 0.45911 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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)=-9378.831 E(kin)=3282.192 temperature=229.543 | | Etotal =-12661.022 grad(E)=25.539 E(BOND)=1346.814 E(ANGL)=1145.733 | | E(DIHE)=2262.415 E(IMPR)=353.410 E(VDW )=867.376 E(ELEC)=-18673.651 | | E(HARM)=0.000 E(CDIH)=11.502 E(NCS )=0.000 E(NOE )=25.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9889.328 E(kin)=3250.792 temperature=227.347 | | Etotal =-13140.120 grad(E)=24.304 E(BOND)=1284.309 E(ANGL)=967.906 | | E(DIHE)=2265.115 E(IMPR)=284.897 E(VDW )=941.543 E(ELEC)=-18913.215 | | E(HARM)=0.000 E(CDIH)=6.940 E(NCS )=0.000 E(NOE )=22.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9703.557 E(kin)=3278.876 temperature=229.311 | | Etotal =-12982.433 grad(E)=24.495 E(BOND)=1329.612 E(ANGL)=1015.610 | | E(DIHE)=2267.955 E(IMPR)=273.803 E(VDW )=889.538 E(ELEC)=-18791.596 | | E(HARM)=0.000 E(CDIH)=8.398 E(NCS )=0.000 E(NOE )=24.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.892 E(kin)=35.241 temperature=2.465 | | Etotal =121.732 grad(E)=0.356 E(BOND)=33.230 E(ANGL)=36.657 | | E(DIHE)=3.688 E(IMPR)=17.204 E(VDW )=38.151 E(ELEC)=107.054 | | E(HARM)=0.000 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=2.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10020.553 E(kin)=3237.483 temperature=226.416 | | Etotal =-13258.036 grad(E)=23.757 E(BOND)=1304.193 E(ANGL)=997.867 | | E(DIHE)=2267.694 E(IMPR)=232.174 E(VDW )=847.394 E(ELEC)=-18942.791 | | E(HARM)=0.000 E(CDIH)=7.707 E(NCS )=0.000 E(NOE )=27.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9942.719 E(kin)=3232.567 temperature=226.072 | | Etotal =-13175.286 grad(E)=24.031 E(BOND)=1300.615 E(ANGL)=975.082 | | E(DIHE)=2266.525 E(IMPR)=259.069 E(VDW )=891.312 E(ELEC)=-18900.315 | | E(HARM)=0.000 E(CDIH)=7.710 E(NCS )=0.000 E(NOE )=24.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.126 E(kin)=17.377 temperature=1.215 | | Etotal =44.753 grad(E)=0.155 E(BOND)=29.837 E(ANGL)=13.702 | | E(DIHE)=4.230 E(IMPR)=10.225 E(VDW )=32.321 E(ELEC)=29.873 | | E(HARM)=0.000 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=2.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9823.138 E(kin)=3255.722 temperature=227.691 | | Etotal =-13078.860 grad(E)=24.263 E(BOND)=1315.113 E(ANGL)=995.346 | | E(DIHE)=2267.240 E(IMPR)=266.436 E(VDW )=890.425 E(ELEC)=-18845.955 | | E(HARM)=0.000 E(CDIH)=8.054 E(NCS )=0.000 E(NOE )=24.481 | | 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 100 steps ----------------------- | E(kin)+E(total)=161.359 E(kin)=36.167 temperature=2.529 | | Etotal =133.074 grad(E)=0.359 E(BOND)=34.749 E(ANGL)=34.298 | | E(DIHE)=4.032 E(IMPR)=15.954 E(VDW )=35.368 E(ELEC)=95.558 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=2.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10023.605 E(kin)=3229.120 temperature=225.831 | | Etotal =-13252.725 grad(E)=23.921 E(BOND)=1270.560 E(ANGL)=981.044 | | E(DIHE)=2281.633 E(IMPR)=251.527 E(VDW )=852.946 E(ELEC)=-18926.251 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=30.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10012.293 E(kin)=3217.690 temperature=225.032 | | Etotal =-13229.983 grad(E)=23.891 E(BOND)=1297.015 E(ANGL)=973.595 | | E(DIHE)=2266.470 E(IMPR)=251.790 E(VDW )=874.144 E(ELEC)=-18927.248 | | E(HARM)=0.000 E(CDIH)=7.948 E(NCS )=0.000 E(NOE )=26.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.250 E(kin)=24.111 temperature=1.686 | | Etotal =29.618 grad(E)=0.189 E(BOND)=37.960 E(ANGL)=14.396 | | E(DIHE)=4.978 E(IMPR)=12.712 E(VDW )=14.899 E(ELEC)=41.115 | | E(HARM)=0.000 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=2.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9886.190 E(kin)=3243.044 temperature=226.805 | | Etotal =-13129.234 grad(E)=24.139 E(BOND)=1309.080 E(ANGL)=988.096 | | E(DIHE)=2266.984 E(IMPR)=261.554 E(VDW )=884.998 E(ELEC)=-18873.053 | | E(HARM)=0.000 E(CDIH)=8.019 E(NCS )=0.000 E(NOE )=25.088 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.516 E(kin)=37.246 temperature=2.605 | | Etotal =131.048 grad(E)=0.359 E(BOND)=36.852 E(ANGL)=30.959 | | E(DIHE)=4.385 E(IMPR)=16.469 E(VDW )=31.094 E(ELEC)=90.109 | | E(HARM)=0.000 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=2.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10037.183 E(kin)=3224.648 temperature=225.518 | | Etotal =-13261.831 grad(E)=24.209 E(BOND)=1294.021 E(ANGL)=975.528 | | E(DIHE)=2269.662 E(IMPR)=269.527 E(VDW )=931.054 E(ELEC)=-19033.751 | | E(HARM)=0.000 E(CDIH)=5.715 E(NCS )=0.000 E(NOE )=26.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10047.205 E(kin)=3219.438 temperature=225.154 | | Etotal =-13266.643 grad(E)=23.840 E(BOND)=1294.283 E(ANGL)=969.598 | | E(DIHE)=2278.093 E(IMPR)=252.238 E(VDW )=906.210 E(ELEC)=-19000.582 | | E(HARM)=0.000 E(CDIH)=8.162 E(NCS )=0.000 E(NOE )=25.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.657 E(kin)=18.956 temperature=1.326 | | Etotal =18.376 grad(E)=0.221 E(BOND)=34.317 E(ANGL)=17.818 | | E(DIHE)=4.595 E(IMPR)=11.539 E(VDW )=28.241 E(ELEC)=48.093 | | E(HARM)=0.000 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=3.415 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9926.443 E(kin)=3237.143 temperature=226.392 | | Etotal =-13163.586 grad(E)=24.064 E(BOND)=1305.381 E(ANGL)=983.471 | | E(DIHE)=2269.761 E(IMPR)=259.225 E(VDW )=890.301 E(ELEC)=-18904.935 | | E(HARM)=0.000 E(CDIH)=8.055 E(NCS )=0.000 E(NOE )=25.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.803 E(kin)=35.139 temperature=2.457 | | Etotal =128.471 grad(E)=0.354 E(BOND)=36.797 E(ANGL)=29.366 | | E(DIHE)=6.545 E(IMPR)=15.905 E(VDW )=31.763 E(ELEC)=98.577 | | E(HARM)=0.000 E(CDIH)=2.224 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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 4797 SELRPN: 849 atoms have been selected out of 4797 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 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/ps] : -0.01820 0.02181 0.00439 ang. mom. [amu A/ps] : -27093.34544 195878.96251 80571.05381 kin. ener. [Kcal/mol] : 0.23688 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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)=-10395.908 E(kin)=2834.981 temperature=198.267 | | Etotal =-13230.889 grad(E)=24.387 E(BOND)=1271.886 E(ANGL)=1011.219 | | E(DIHE)=2269.662 E(IMPR)=286.911 E(VDW )=931.054 E(ELEC)=-19033.751 | | E(HARM)=0.000 E(CDIH)=5.715 E(NCS )=0.000 E(NOE )=26.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10741.409 E(kin)=2842.402 temperature=198.786 | | Etotal =-13583.811 grad(E)=23.652 E(BOND)=1188.583 E(ANGL)=913.339 | | E(DIHE)=2273.921 E(IMPR)=240.164 E(VDW )=935.794 E(ELEC)=-19176.710 | | E(HARM)=0.000 E(CDIH)=6.387 E(NCS )=0.000 E(NOE )=34.710 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10594.890 E(kin)=2902.254 temperature=202.971 | | Etotal =-13497.144 grad(E)=23.495 E(BOND)=1236.473 E(ANGL)=929.041 | | E(DIHE)=2266.895 E(IMPR)=250.915 E(VDW )=890.628 E(ELEC)=-19106.586 | | E(HARM)=0.000 E(CDIH)=8.455 E(NCS )=0.000 E(NOE )=27.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.650 E(kin)=28.843 temperature=2.017 | | Etotal =91.806 grad(E)=0.295 E(BOND)=32.857 E(ANGL)=22.680 | | E(DIHE)=3.636 E(IMPR)=16.248 E(VDW )=20.731 E(ELEC)=64.381 | | E(HARM)=0.000 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=4.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10831.409 E(kin)=2838.856 temperature=198.538 | | Etotal =-13670.265 grad(E)=23.024 E(BOND)=1175.691 E(ANGL)=879.816 | | E(DIHE)=2265.136 E(IMPR)=231.174 E(VDW )=979.504 E(ELEC)=-19236.615 | | E(HARM)=0.000 E(CDIH)=7.866 E(NCS )=0.000 E(NOE )=27.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10784.183 E(kin)=2869.859 temperature=200.706 | | Etotal =-13654.042 grad(E)=23.147 E(BOND)=1220.789 E(ANGL)=902.680 | | E(DIHE)=2267.847 E(IMPR)=238.727 E(VDW )=948.843 E(ELEC)=-19266.417 | | E(HARM)=0.000 E(CDIH)=7.773 E(NCS )=0.000 E(NOE )=25.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.043 E(kin)=22.622 temperature=1.582 | | Etotal =36.319 grad(E)=0.204 E(BOND)=32.217 E(ANGL)=14.394 | | E(DIHE)=5.147 E(IMPR)=8.402 E(VDW )=10.780 E(ELEC)=37.393 | | E(HARM)=0.000 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=3.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10689.536 E(kin)=2886.057 temperature=201.839 | | Etotal =-13575.593 grad(E)=23.321 E(BOND)=1228.631 E(ANGL)=915.860 | | E(DIHE)=2267.371 E(IMPR)=244.821 E(VDW )=919.735 E(ELEC)=-19186.502 | | E(HARM)=0.000 E(CDIH)=8.114 E(NCS )=0.000 E(NOE )=26.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.729 E(kin)=30.565 temperature=2.138 | | Etotal =105.014 grad(E)=0.307 E(BOND)=33.470 E(ANGL)=23.119 | | E(DIHE)=4.481 E(IMPR)=14.298 E(VDW )=33.470 E(ELEC)=95.698 | | E(HARM)=0.000 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=3.924 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10835.464 E(kin)=2891.171 temperature=202.196 | | Etotal =-13726.634 grad(E)=22.911 E(BOND)=1164.062 E(ANGL)=899.219 | | E(DIHE)=2263.848 E(IMPR)=245.794 E(VDW )=979.463 E(ELEC)=-19305.900 | | E(HARM)=0.000 E(CDIH)=6.362 E(NCS )=0.000 E(NOE )=20.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10832.417 E(kin)=2861.476 temperature=200.120 | | Etotal =-13693.893 grad(E)=23.052 E(BOND)=1220.975 E(ANGL)=890.069 | | E(DIHE)=2266.492 E(IMPR)=231.881 E(VDW )=986.915 E(ELEC)=-19323.634 | | E(HARM)=0.000 E(CDIH)=9.089 E(NCS )=0.000 E(NOE )=24.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.004 E(kin)=17.144 temperature=1.199 | | Etotal =19.692 grad(E)=0.175 E(BOND)=28.806 E(ANGL)=14.235 | | E(DIHE)=4.604 E(IMPR)=8.383 E(VDW )=12.952 E(ELEC)=30.371 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=4.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10737.163 E(kin)=2877.863 temperature=201.266 | | Etotal =-13615.026 grad(E)=23.231 E(BOND)=1226.079 E(ANGL)=907.263 | | E(DIHE)=2267.078 E(IMPR)=240.508 E(VDW )=942.128 E(ELEC)=-19232.212 | | E(HARM)=0.000 E(CDIH)=8.439 E(NCS )=0.000 E(NOE )=25.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.590 E(kin)=29.241 temperature=2.045 | | Etotal =102.913 grad(E)=0.299 E(BOND)=32.194 E(ANGL)=23.910 | | E(DIHE)=4.542 E(IMPR)=14.033 E(VDW )=42.493 E(ELEC)=102.916 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=4.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10875.804 E(kin)=2883.911 temperature=201.689 | | Etotal =-13759.715 grad(E)=22.764 E(BOND)=1191.751 E(ANGL)=911.117 | | E(DIHE)=2264.029 E(IMPR)=242.930 E(VDW )=1001.762 E(ELEC)=-19411.076 | | E(HARM)=0.000 E(CDIH)=8.520 E(NCS )=0.000 E(NOE )=31.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10859.671 E(kin)=2864.380 temperature=200.323 | | Etotal =-13724.051 grad(E)=23.003 E(BOND)=1212.793 E(ANGL)=881.077 | | E(DIHE)=2261.933 E(IMPR)=241.033 E(VDW )=994.326 E(ELEC)=-19348.110 | | E(HARM)=0.000 E(CDIH)=7.813 E(NCS )=0.000 E(NOE )=25.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.244 E(kin)=20.189 temperature=1.412 | | Etotal =21.814 grad(E)=0.233 E(BOND)=29.833 E(ANGL)=21.512 | | E(DIHE)=4.922 E(IMPR)=8.394 E(VDW )=19.194 E(ELEC)=43.347 | | E(HARM)=0.000 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=2.961 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10767.790 E(kin)=2874.492 temperature=201.030 | | Etotal =-13642.283 grad(E)=23.174 E(BOND)=1222.758 E(ANGL)=900.717 | | E(DIHE)=2265.792 E(IMPR)=240.639 E(VDW )=955.178 E(ELEC)=-19261.187 | | E(HARM)=0.000 E(CDIH)=8.282 E(NCS )=0.000 E(NOE )=25.539 | | 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 200 steps ----------------------- | E(kin)+E(total)=116.524 E(kin)=27.880 temperature=1.950 | | Etotal =101.445 grad(E)=0.300 E(BOND)=32.140 E(ANGL)=25.943 | | E(DIHE)=5.147 E(IMPR)=12.859 E(VDW )=44.240 E(ELEC)=104.557 | | E(HARM)=0.000 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=3.831 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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 4797 SELRPN: 849 atoms have been selected out of 4797 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 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/ps] : 0.01038 0.00454 0.01386 ang. mom. [amu A/ps] : 72877.09987-208334.27670 -40417.66571 kin. ener. [Kcal/mol] : 0.09180 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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)=-11293.615 E(kin)=2442.868 temperature=170.844 | | Etotal =-13736.482 grad(E)=22.836 E(BOND)=1174.670 E(ANGL)=944.707 | | E(DIHE)=2264.029 E(IMPR)=249.655 E(VDW )=1001.762 E(ELEC)=-19411.076 | | E(HARM)=0.000 E(CDIH)=8.520 E(NCS )=0.000 E(NOE )=31.251 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11605.816 E(kin)=2524.566 temperature=176.557 | | Etotal =-14130.382 grad(E)=21.443 E(BOND)=1126.620 E(ANGL)=835.811 | | E(DIHE)=2263.542 E(IMPR)=220.314 E(VDW )=1065.167 E(ELEC)=-19670.481 | | E(HARM)=0.000 E(CDIH)=6.808 E(NCS )=0.000 E(NOE )=21.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11452.881 E(kin)=2541.694 temperature=177.755 | | Etotal =-13994.576 grad(E)=21.807 E(BOND)=1168.620 E(ANGL)=849.396 | | E(DIHE)=2261.120 E(IMPR)=221.261 E(VDW )=1041.599 E(ELEC)=-19569.141 | | E(HARM)=0.000 E(CDIH)=9.018 E(NCS )=0.000 E(NOE )=23.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.700 E(kin)=25.782 temperature=1.803 | | Etotal =100.882 grad(E)=0.401 E(BOND)=27.623 E(ANGL)=33.513 | | E(DIHE)=6.060 E(IMPR)=5.711 E(VDW )=11.924 E(ELEC)=68.922 | | E(HARM)=0.000 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=3.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11698.908 E(kin)=2533.642 temperature=177.192 | | Etotal =-14232.551 grad(E)=20.766 E(BOND)=1107.104 E(ANGL)=812.237 | | E(DIHE)=2264.593 E(IMPR)=211.127 E(VDW )=1030.201 E(ELEC)=-19689.617 | | E(HARM)=0.000 E(CDIH)=11.672 E(NCS )=0.000 E(NOE )=20.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11655.917 E(kin)=2513.205 temperature=175.763 | | Etotal =-14169.122 grad(E)=21.422 E(BOND)=1150.079 E(ANGL)=817.845 | | E(DIHE)=2268.562 E(IMPR)=214.133 E(VDW )=1048.424 E(ELEC)=-19696.945 | | E(HARM)=0.000 E(CDIH)=8.460 E(NCS )=0.000 E(NOE )=20.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.894 E(kin)=27.740 temperature=1.940 | | Etotal =34.072 grad(E)=0.335 E(BOND)=32.992 E(ANGL)=17.767 | | E(DIHE)=7.037 E(IMPR)=6.777 E(VDW )=21.901 E(ELEC)=20.282 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=2.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11554.399 E(kin)=2527.450 temperature=176.759 | | Etotal =-14081.849 grad(E)=21.614 E(BOND)=1159.349 E(ANGL)=833.620 | | E(DIHE)=2264.841 E(IMPR)=217.697 E(VDW )=1045.011 E(ELEC)=-19633.043 | | E(HARM)=0.000 E(CDIH)=8.739 E(NCS )=0.000 E(NOE )=21.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.963 E(kin)=30.332 temperature=2.121 | | Etotal =115.263 grad(E)=0.417 E(BOND)=31.807 E(ANGL)=31.117 | | E(DIHE)=7.548 E(IMPR)=7.209 E(VDW )=17.960 E(ELEC)=81.635 | | E(HARM)=0.000 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=3.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11736.153 E(kin)=2517.276 temperature=176.048 | | Etotal =-14253.428 grad(E)=21.142 E(BOND)=1109.824 E(ANGL)=801.532 | | E(DIHE)=2263.672 E(IMPR)=220.181 E(VDW )=1041.137 E(ELEC)=-19718.809 | | E(HARM)=0.000 E(CDIH)=8.347 E(NCS )=0.000 E(NOE )=20.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11723.403 E(kin)=2506.975 temperature=175.327 | | Etotal =-14230.378 grad(E)=21.288 E(BOND)=1143.295 E(ANGL)=816.188 | | E(DIHE)=2259.316 E(IMPR)=218.537 E(VDW )=1068.093 E(ELEC)=-19769.803 | | E(HARM)=0.000 E(CDIH)=10.611 E(NCS )=0.000 E(NOE )=23.384 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.936 E(kin)=20.412 temperature=1.428 | | Etotal =24.931 grad(E)=0.310 E(BOND)=20.996 E(ANGL)=18.263 | | E(DIHE)=3.517 E(IMPR)=9.451 E(VDW )=21.905 E(ELEC)=37.029 | | E(HARM)=0.000 E(CDIH)=1.463 E(NCS )=0.000 E(NOE )=1.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11610.734 E(kin)=2520.625 temperature=176.282 | | Etotal =-14131.359 grad(E)=21.505 E(BOND)=1153.998 E(ANGL)=827.810 | | E(DIHE)=2262.999 E(IMPR)=217.977 E(VDW )=1052.705 E(ELEC)=-19678.629 | | E(HARM)=0.000 E(CDIH)=9.363 E(NCS )=0.000 E(NOE )=22.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.739 E(kin)=29.076 temperature=2.033 | | Etotal =118.181 grad(E)=0.414 E(BOND)=29.643 E(ANGL)=28.709 | | E(DIHE)=6.992 E(IMPR)=8.036 E(VDW )=22.212 E(ELEC)=95.164 | | E(HARM)=0.000 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=3.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11742.915 E(kin)=2502.922 temperature=175.044 | | Etotal =-14245.837 grad(E)=21.092 E(BOND)=1140.229 E(ANGL)=800.611 | | E(DIHE)=2255.055 E(IMPR)=222.183 E(VDW )=1056.429 E(ELEC)=-19750.510 | | E(HARM)=0.000 E(CDIH)=7.834 E(NCS )=0.000 E(NOE )=22.331 | | 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)=-11743.307 E(kin)=2502.911 temperature=175.043 | | Etotal =-14246.218 grad(E)=21.186 E(BOND)=1141.333 E(ANGL)=807.764 | | E(DIHE)=2260.584 E(IMPR)=217.812 E(VDW )=1047.714 E(ELEC)=-19753.172 | | E(HARM)=0.000 E(CDIH)=8.921 E(NCS )=0.000 E(NOE )=22.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.508 E(kin)=17.180 temperature=1.202 | | Etotal =18.347 grad(E)=0.166 E(BOND)=24.556 E(ANGL)=11.274 | | E(DIHE)=4.257 E(IMPR)=10.740 E(VDW )=5.929 E(ELEC)=24.573 | | E(HARM)=0.000 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=1.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11643.877 E(kin)=2516.196 temperature=175.972 | | Etotal =-14160.074 grad(E)=21.426 E(BOND)=1150.831 E(ANGL)=822.798 | | E(DIHE)=2262.396 E(IMPR)=217.936 E(VDW )=1051.457 E(ELEC)=-19697.265 | | E(HARM)=0.000 E(CDIH)=9.252 E(NCS )=0.000 E(NOE )=22.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.262 E(kin)=27.689 temperature=1.936 | | Etotal =114.161 grad(E)=0.393 E(BOND)=28.980 E(ANGL)=26.931 | | E(DIHE)=6.503 E(IMPR)=8.791 E(VDW )=19.583 E(ELEC)=89.358 | | E(HARM)=0.000 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=2.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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 4797 SELRPN: 849 atoms have been selected out of 4797 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 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/ps] : -0.01163 0.00892 0.01602 ang. mom. [amu A/ps] : 3340.41574 11733.00142-164134.88929 kin. ener. [Kcal/mol] : 0.13513 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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)=-12062.721 E(kin)=2154.808 temperature=150.698 | | Etotal =-14217.529 grad(E)=21.236 E(BOND)=1130.883 E(ANGL)=832.072 | | E(DIHE)=2255.055 E(IMPR)=228.376 E(VDW )=1056.429 E(ELEC)=-19750.510 | | E(HARM)=0.000 E(CDIH)=7.834 E(NCS )=0.000 E(NOE )=22.331 | | 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 621001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12458.418 E(kin)=2164.766 temperature=151.395 | | Etotal =-14623.185 grad(E)=19.877 E(BOND)=1032.756 E(ANGL)=719.973 | | E(DIHE)=2251.377 E(IMPR)=209.182 E(VDW )=1083.504 E(ELEC)=-19954.694 | | E(HARM)=0.000 E(CDIH)=9.768 E(NCS )=0.000 E(NOE )=24.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12302.246 E(kin)=2192.962 temperature=153.367 | | Etotal =-14495.208 grad(E)=20.193 E(BOND)=1077.846 E(ANGL)=747.037 | | E(DIHE)=2257.837 E(IMPR)=209.795 E(VDW )=1061.818 E(ELEC)=-19879.777 | | E(HARM)=0.000 E(CDIH)=8.390 E(NCS )=0.000 E(NOE )=21.845 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.242 E(kin)=25.695 temperature=1.797 | | Etotal =97.954 grad(E)=0.305 E(BOND)=24.727 E(ANGL)=23.888 | | E(DIHE)=1.988 E(IMPR)=11.555 E(VDW )=23.388 E(ELEC)=81.543 | | E(HARM)=0.000 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=1.405 | | 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 621865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12536.279 E(kin)=2126.454 temperature=148.715 | | Etotal =-14662.733 grad(E)=19.723 E(BOND)=1058.855 E(ANGL)=726.645 | | E(DIHE)=2256.439 E(IMPR)=194.220 E(VDW )=1118.258 E(ELEC)=-20046.162 | | E(HARM)=0.000 E(CDIH)=8.126 E(NCS )=0.000 E(NOE )=20.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12506.700 E(kin)=2153.346 temperature=150.596 | | Etotal =-14660.045 grad(E)=19.741 E(BOND)=1056.174 E(ANGL)=729.688 | | E(DIHE)=2255.464 E(IMPR)=198.622 E(VDW )=1107.910 E(ELEC)=-20037.889 | | E(HARM)=0.000 E(CDIH)=7.485 E(NCS )=0.000 E(NOE )=22.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.653 E(kin)=18.756 temperature=1.312 | | Etotal =28.707 grad(E)=0.147 E(BOND)=25.499 E(ANGL)=12.086 | | E(DIHE)=3.958 E(IMPR)=7.327 E(VDW )=13.577 E(ELEC)=40.728 | | E(HARM)=0.000 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=2.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12404.473 E(kin)=2173.154 temperature=151.981 | | Etotal =-14577.627 grad(E)=19.967 E(BOND)=1067.010 E(ANGL)=738.363 | | E(DIHE)=2256.651 E(IMPR)=204.208 E(VDW )=1084.864 E(ELEC)=-19958.833 | | E(HARM)=0.000 E(CDIH)=7.938 E(NCS )=0.000 E(NOE )=22.173 | | 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 100 steps ----------------------- | E(kin)+E(total)=132.083 E(kin)=29.973 temperature=2.096 | | Etotal =109.555 grad(E)=0.329 E(BOND)=27.354 E(ANGL)=20.823 | | E(DIHE)=3.349 E(IMPR)=11.172 E(VDW )=29.947 E(ELEC)=102.000 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=2.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12556.108 E(kin)=2141.791 temperature=149.788 | | Etotal =-14697.899 grad(E)=19.690 E(BOND)=1032.044 E(ANGL)=731.120 | | E(DIHE)=2252.575 E(IMPR)=208.792 E(VDW )=1128.050 E(ELEC)=-20079.365 | | E(HARM)=0.000 E(CDIH)=9.816 E(NCS )=0.000 E(NOE )=19.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12577.047 E(kin)=2147.725 temperature=150.203 | | Etotal =-14724.772 grad(E)=19.576 E(BOND)=1048.068 E(ANGL)=718.443 | | E(DIHE)=2259.458 E(IMPR)=201.204 E(VDW )=1133.276 E(ELEC)=-20113.869 | | E(HARM)=0.000 E(CDIH)=7.699 E(NCS )=0.000 E(NOE )=20.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.570 E(kin)=21.833 temperature=1.527 | | Etotal =26.255 grad(E)=0.170 E(BOND)=24.102 E(ANGL)=10.118 | | E(DIHE)=4.027 E(IMPR)=7.376 E(VDW )=7.285 E(ELEC)=27.659 | | E(HARM)=0.000 E(CDIH)=1.341 E(NCS )=0.000 E(NOE )=2.087 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12461.997 E(kin)=2164.678 temperature=151.388 | | Etotal =-14626.675 grad(E)=19.837 E(BOND)=1060.696 E(ANGL)=731.723 | | E(DIHE)=2257.587 E(IMPR)=203.207 E(VDW )=1101.002 E(ELEC)=-20010.512 | | E(HARM)=0.000 E(CDIH)=7.858 E(NCS )=0.000 E(NOE )=21.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.715 E(kin)=30.025 temperature=2.100 | | Etotal =114.205 grad(E)=0.340 E(BOND)=27.788 E(ANGL)=20.282 | | E(DIHE)=3.825 E(IMPR)=10.166 E(VDW )=33.710 E(ELEC)=111.948 | | E(HARM)=0.000 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=2.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12567.946 E(kin)=2153.640 temperature=150.617 | | Etotal =-14721.586 grad(E)=19.520 E(BOND)=1029.716 E(ANGL)=747.081 | | E(DIHE)=2242.125 E(IMPR)=199.710 E(VDW )=1136.065 E(ELEC)=-20104.786 | | E(HARM)=0.000 E(CDIH)=9.103 E(NCS )=0.000 E(NOE )=19.399 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12557.138 E(kin)=2146.414 temperature=150.111 | | Etotal =-14703.552 grad(E)=19.610 E(BOND)=1047.444 E(ANGL)=721.902 | | E(DIHE)=2252.425 E(IMPR)=200.961 E(VDW )=1137.480 E(ELEC)=-20092.498 | | E(HARM)=0.000 E(CDIH)=9.497 E(NCS )=0.000 E(NOE )=19.238 | | 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)=14.688 E(kin)=16.004 temperature=1.119 | | Etotal =20.786 grad(E)=0.124 E(BOND)=20.001 E(ANGL)=18.538 | | E(DIHE)=6.377 E(IMPR)=3.910 E(VDW )=9.797 E(ELEC)=30.076 | | E(HARM)=0.000 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=2.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12485.783 E(kin)=2160.112 temperature=151.069 | | Etotal =-14645.894 grad(E)=19.780 E(BOND)=1057.383 E(ANGL)=729.268 | | E(DIHE)=2256.296 E(IMPR)=202.645 E(VDW )=1110.121 E(ELEC)=-20031.008 | | E(HARM)=0.000 E(CDIH)=8.268 E(NCS )=0.000 E(NOE )=21.133 | | 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 200 steps ----------------------- | E(kin)+E(total)=124.760 E(kin)=28.332 temperature=1.981 | | Etotal =104.873 grad(E)=0.317 E(BOND)=26.685 E(ANGL)=20.311 | | E(DIHE)=5.112 E(IMPR)=9.071 E(VDW )=33.553 E(ELEC)=104.334 | | E(HARM)=0.000 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=2.531 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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 4797 SELRPN: 849 atoms have been selected out of 4797 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 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/ps] : 0.01405 -0.00963 0.02173 ang. mom. [amu A/ps] : -12684.82085 37695.96096 -13107.51241 kin. ener. [Kcal/mol] : 0.21845 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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)=-12859.991 E(kin)=1826.665 temperature=127.749 | | Etotal =-14686.657 grad(E)=19.732 E(BOND)=1029.716 E(ANGL)=777.116 | | E(DIHE)=2242.125 E(IMPR)=204.605 E(VDW )=1136.065 E(ELEC)=-20104.786 | | E(HARM)=0.000 E(CDIH)=9.103 E(NCS )=0.000 E(NOE )=19.399 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13264.520 E(kin)=1778.740 temperature=124.398 | | Etotal =-15043.261 grad(E)=18.628 E(BOND)=958.005 E(ANGL)=653.678 | | E(DIHE)=2254.488 E(IMPR)=187.238 E(VDW )=1189.311 E(ELEC)=-20310.139 | | E(HARM)=0.000 E(CDIH)=6.090 E(NCS )=0.000 E(NOE )=18.068 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13133.502 E(kin)=1835.993 temperature=128.402 | | Etotal =-14969.496 grad(E)=18.534 E(BOND)=988.596 E(ANGL)=658.820 | | E(DIHE)=2255.054 E(IMPR)=189.777 E(VDW )=1135.751 E(ELEC)=-20226.782 | | E(HARM)=0.000 E(CDIH)=9.637 E(NCS )=0.000 E(NOE )=19.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.236 E(kin)=33.894 temperature=2.370 | | Etotal =99.425 grad(E)=0.393 E(BOND)=22.189 E(ANGL)=33.502 | | E(DIHE)=4.570 E(IMPR)=6.163 E(VDW )=23.949 E(ELEC)=69.250 | | E(HARM)=0.000 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=2.012 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 624975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13331.470 E(kin)=1777.290 temperature=124.296 | | Etotal =-15108.759 grad(E)=18.120 E(BOND)=947.131 E(ANGL)=642.154 | | E(DIHE)=2251.975 E(IMPR)=179.448 E(VDW )=1238.742 E(ELEC)=-20395.940 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=21.829 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13311.834 E(kin)=1794.998 temperature=125.535 | | Etotal =-15106.833 grad(E)=18.105 E(BOND)=976.447 E(ANGL)=644.292 | | E(DIHE)=2255.772 E(IMPR)=183.491 E(VDW )=1226.447 E(ELEC)=-20423.014 | | E(HARM)=0.000 E(CDIH)=7.771 E(NCS )=0.000 E(NOE )=21.960 | | 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)=24.821 E(kin)=14.462 temperature=1.011 | | Etotal =24.693 grad(E)=0.223 E(BOND)=13.317 E(ANGL)=12.697 | | E(DIHE)=3.969 E(IMPR)=7.894 E(VDW )=16.992 E(ELEC)=34.927 | | E(HARM)=0.000 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=1.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13222.668 E(kin)=1815.496 temperature=126.968 | | Etotal =-15038.164 grad(E)=18.320 E(BOND)=982.522 E(ANGL)=651.556 | | E(DIHE)=2255.413 E(IMPR)=186.634 E(VDW )=1181.099 E(ELEC)=-20324.898 | | E(HARM)=0.000 E(CDIH)=8.704 E(NCS )=0.000 E(NOE )=20.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.383 E(kin)=33.153 temperature=2.319 | | Etotal =99.814 grad(E)=0.385 E(BOND)=19.281 E(ANGL)=26.354 | | E(DIHE)=4.295 E(IMPR)=7.748 E(VDW )=49.876 E(ELEC)=112.403 | | E(HARM)=0.000 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=1.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13357.714 E(kin)=1794.277 temperature=125.484 | | Etotal =-15151.991 grad(E)=18.138 E(BOND)=941.424 E(ANGL)=622.310 | | E(DIHE)=2251.748 E(IMPR)=174.040 E(VDW )=1142.939 E(ELEC)=-20312.231 | | E(HARM)=0.000 E(CDIH)=7.388 E(NCS )=0.000 E(NOE )=20.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13349.598 E(kin)=1791.253 temperature=125.273 | | Etotal =-15140.851 grad(E)=17.989 E(BOND)=971.295 E(ANGL)=626.100 | | E(DIHE)=2250.282 E(IMPR)=188.504 E(VDW )=1183.158 E(ELEC)=-20388.976 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=21.322 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.949 E(kin)=10.270 temperature=0.718 | | Etotal =14.206 grad(E)=0.119 E(BOND)=17.128 E(ANGL)=12.791 | | E(DIHE)=3.788 E(IMPR)=7.937 E(VDW )=34.015 E(ELEC)=44.146 | | E(HARM)=0.000 E(CDIH)=1.087 E(NCS )=0.000 E(NOE )=1.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13264.978 E(kin)=1807.415 temperature=126.403 | | Etotal =-15072.393 grad(E)=18.209 E(BOND)=978.780 E(ANGL)=643.071 | | E(DIHE)=2253.703 E(IMPR)=187.257 E(VDW )=1181.785 E(ELEC)=-20346.257 | | E(HARM)=0.000 E(CDIH)=8.290 E(NCS )=0.000 E(NOE )=20.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.189 E(kin)=29.975 temperature=2.096 | | Etotal =95.144 grad(E)=0.357 E(BOND)=19.329 E(ANGL)=25.721 | | E(DIHE)=4.789 E(IMPR)=7.861 E(VDW )=45.222 E(ELEC)=99.925 | | E(HARM)=0.000 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=1.913 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13348.740 E(kin)=1769.899 temperature=123.779 | | Etotal =-15118.639 grad(E)=17.831 E(BOND)=965.883 E(ANGL)=643.808 | | E(DIHE)=2264.353 E(IMPR)=177.074 E(VDW )=1164.427 E(ELEC)=-20366.431 | | E(HARM)=0.000 E(CDIH)=7.466 E(NCS )=0.000 E(NOE )=24.783 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13357.544 E(kin)=1785.142 temperature=124.845 | | Etotal =-15142.685 grad(E)=17.947 E(BOND)=965.836 E(ANGL)=624.980 | | E(DIHE)=2255.188 E(IMPR)=180.370 E(VDW )=1154.316 E(ELEC)=-20351.279 | | E(HARM)=0.000 E(CDIH)=6.805 E(NCS )=0.000 E(NOE )=21.098 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.987 E(kin)=9.908 temperature=0.693 | | Etotal =12.302 grad(E)=0.106 E(BOND)=14.372 E(ANGL)=13.195 | | E(DIHE)=5.238 E(IMPR)=8.827 E(VDW )=8.218 E(ELEC)=16.208 | | E(HARM)=0.000 E(CDIH)=1.189 E(NCS )=0.000 E(NOE )=2.402 | | 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)=-13288.120 E(kin)=1801.847 temperature=126.014 | | Etotal =-15089.966 grad(E)=18.144 E(BOND)=975.544 E(ANGL)=638.548 | | E(DIHE)=2254.074 E(IMPR)=185.535 E(VDW )=1174.918 E(ELEC)=-20347.513 | | E(HARM)=0.000 E(CDIH)=7.919 E(NCS )=0.000 E(NOE )=21.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.592 E(kin)=28.133 temperature=1.967 | | Etotal =88.055 grad(E)=0.334 E(BOND)=19.059 E(ANGL)=24.517 | | E(DIHE)=4.947 E(IMPR)=8.644 E(VDW )=41.136 E(ELEC)=86.944 | | E(HARM)=0.000 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=2.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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 4797 SELRPN: 849 atoms have been selected out of 4797 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 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/ps] : -0.00659 -0.00956 -0.00361 ang. mom. [amu A/ps] : 32256.26981 -2245.19235 -94775.57698 kin. ener. [Kcal/mol] : 0.04238 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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)=-13665.391 E(kin)=1429.384 temperature=99.965 | | Etotal =-15094.774 grad(E)=17.975 E(BOND)=965.883 E(ANGL)=667.672 | | E(DIHE)=2264.353 E(IMPR)=177.074 E(VDW )=1164.427 E(ELEC)=-20366.431 | | E(HARM)=0.000 E(CDIH)=7.466 E(NCS )=0.000 E(NOE )=24.783 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14060.624 E(kin)=1446.241 temperature=101.144 | | Etotal =-15506.865 grad(E)=16.425 E(BOND)=880.243 E(ANGL)=560.704 | | E(DIHE)=2254.845 E(IMPR)=162.539 E(VDW )=1209.137 E(ELEC)=-20602.098 | | E(HARM)=0.000 E(CDIH)=8.184 E(NCS )=0.000 E(NOE )=19.581 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13909.756 E(kin)=1478.398 temperature=103.393 | | Etotal =-15388.153 grad(E)=16.695 E(BOND)=910.121 E(ANGL)=567.451 | | E(DIHE)=2259.457 E(IMPR)=168.346 E(VDW )=1192.178 E(ELEC)=-20514.462 | | E(HARM)=0.000 E(CDIH)=7.739 E(NCS )=0.000 E(NOE )=21.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.315 E(kin)=25.944 temperature=1.814 | | Etotal =102.544 grad(E)=0.404 E(BOND)=19.617 E(ANGL)=25.862 | | E(DIHE)=3.173 E(IMPR)=7.103 E(VDW )=19.848 E(ELEC)=77.080 | | E(HARM)=0.000 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=2.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14119.375 E(kin)=1430.135 temperature=100.018 | | Etotal =-15549.510 grad(E)=16.009 E(BOND)=893.605 E(ANGL)=553.011 | | E(DIHE)=2241.405 E(IMPR)=166.054 E(VDW )=1363.025 E(ELEC)=-20793.207 | | E(HARM)=0.000 E(CDIH)=6.805 E(NCS )=0.000 E(NOE )=19.792 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14092.687 E(kin)=1436.160 temperature=100.439 | | Etotal =-15528.847 grad(E)=16.205 E(BOND)=891.309 E(ANGL)=551.137 | | E(DIHE)=2250.308 E(IMPR)=169.758 E(VDW )=1277.823 E(ELEC)=-20697.885 | | E(HARM)=0.000 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=21.536 | | 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)=16.378 E(kin)=10.952 temperature=0.766 | | Etotal =18.788 grad(E)=0.130 E(BOND)=15.980 E(ANGL)=8.033 | | E(DIHE)=3.726 E(IMPR)=6.215 E(VDW )=49.387 E(ELEC)=63.616 | | E(HARM)=0.000 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=2.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14001.221 E(kin)=1457.279 temperature=101.916 | | Etotal =-15458.500 grad(E)=16.450 E(BOND)=900.715 E(ANGL)=559.294 | | E(DIHE)=2254.883 E(IMPR)=169.052 E(VDW )=1235.001 E(ELEC)=-20606.173 | | E(HARM)=0.000 E(CDIH)=7.453 E(NCS )=0.000 E(NOE )=21.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.931 E(kin)=29.026 temperature=2.030 | | Etotal =101.896 grad(E)=0.387 E(BOND)=20.213 E(ANGL)=20.814 | | E(DIHE)=5.736 E(IMPR)=6.711 E(VDW )=57.011 E(ELEC)=115.781 | | E(HARM)=0.000 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=2.519 | | 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 627185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14148.273 E(kin)=1447.368 temperature=101.223 | | Etotal =-15595.641 grad(E)=16.043 E(BOND)=871.110 E(ANGL)=539.809 | | E(DIHE)=2252.755 E(IMPR)=164.402 E(VDW )=1304.794 E(ELEC)=-20752.977 | | E(HARM)=0.000 E(CDIH)=6.863 E(NCS )=0.000 E(NOE )=17.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14137.678 E(kin)=1434.134 temperature=100.297 | | Etotal =-15571.811 grad(E)=16.080 E(BOND)=888.533 E(ANGL)=553.038 | | E(DIHE)=2251.145 E(IMPR)=165.752 E(VDW )=1324.648 E(ELEC)=-20781.993 | | E(HARM)=0.000 E(CDIH)=7.176 E(NCS )=0.000 E(NOE )=19.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.492 E(kin)=9.888 temperature=0.691 | | Etotal =11.162 grad(E)=0.098 E(BOND)=12.801 E(ANGL)=9.651 | | E(DIHE)=2.697 E(IMPR)=4.402 E(VDW )=24.061 E(ELEC)=19.028 | | E(HARM)=0.000 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=1.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14046.707 E(kin)=1449.564 temperature=101.376 | | Etotal =-15496.271 grad(E)=16.327 E(BOND)=896.654 E(ANGL)=557.209 | | E(DIHE)=2253.637 E(IMPR)=167.952 E(VDW )=1264.883 E(ELEC)=-20664.780 | | E(HARM)=0.000 E(CDIH)=7.361 E(NCS )=0.000 E(NOE )=20.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.385 E(kin)=26.708 temperature=1.868 | | Etotal =99.079 grad(E)=0.366 E(BOND)=18.973 E(ANGL)=18.126 | | E(DIHE)=5.240 E(IMPR)=6.237 E(VDW )=64.387 E(ELEC)=126.202 | | E(HARM)=0.000 E(CDIH)=1.229 E(NCS )=0.000 E(NOE )=2.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14151.917 E(kin)=1434.878 temperature=100.349 | | Etotal =-15586.795 grad(E)=16.052 E(BOND)=874.437 E(ANGL)=564.503 | | E(DIHE)=2240.273 E(IMPR)=162.093 E(VDW )=1251.107 E(ELEC)=-20707.530 | | E(HARM)=0.000 E(CDIH)=6.387 E(NCS )=0.000 E(NOE )=21.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14152.628 E(kin)=1430.045 temperature=100.011 | | Etotal =-15582.673 grad(E)=16.010 E(BOND)=886.257 E(ANGL)=547.069 | | E(DIHE)=2248.325 E(IMPR)=160.228 E(VDW )=1269.921 E(ELEC)=-20721.350 | | E(HARM)=0.000 E(CDIH)=7.187 E(NCS )=0.000 E(NOE )=19.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.731 E(kin)=8.521 temperature=0.596 | | Etotal =8.475 grad(E)=0.123 E(BOND)=13.185 E(ANGL)=14.283 | | E(DIHE)=7.517 E(IMPR)=5.237 E(VDW )=18.436 E(ELEC)=23.074 | | E(HARM)=0.000 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=1.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14073.187 E(kin)=1444.684 temperature=101.035 | | Etotal =-15517.871 grad(E)=16.247 E(BOND)=894.055 E(ANGL)=554.674 | | E(DIHE)=2252.309 E(IMPR)=166.021 E(VDW )=1266.143 E(ELEC)=-20678.922 | | E(HARM)=0.000 E(CDIH)=7.317 E(NCS )=0.000 E(NOE )=20.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.701 E(kin)=24.992 temperature=1.748 | | Etotal =93.703 grad(E)=0.351 E(BOND)=18.268 E(ANGL)=17.796 | | E(DIHE)=6.325 E(IMPR)=6.872 E(VDW )=56.560 E(ELEC)=112.598 | | E(HARM)=0.000 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=2.361 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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 4797 SELRPN: 849 atoms have been selected out of 4797 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 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/ps] : -0.00304 -0.01393 -0.00407 ang. mom. [amu A/ps] : -19692.20163 -493.14710 -23813.65805 kin. ener. [Kcal/mol] : 0.06300 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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)=-14533.553 E(kin)=1053.242 temperature=73.659 | | Etotal =-15586.795 grad(E)=16.052 E(BOND)=874.437 E(ANGL)=564.503 | | E(DIHE)=2240.273 E(IMPR)=162.093 E(VDW )=1251.107 E(ELEC)=-20707.530 | | E(HARM)=0.000 E(CDIH)=6.387 E(NCS )=0.000 E(NOE )=21.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14867.858 E(kin)=1097.460 temperature=76.752 | | Etotal =-15965.318 grad(E)=14.007 E(BOND)=816.645 E(ANGL)=455.263 | | E(DIHE)=2244.199 E(IMPR)=141.534 E(VDW )=1299.619 E(ELEC)=-20951.259 | | E(HARM)=0.000 E(CDIH)=8.360 E(NCS )=0.000 E(NOE )=20.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14735.308 E(kin)=1113.731 temperature=77.890 | | Etotal =-15849.040 grad(E)=14.503 E(BOND)=820.435 E(ANGL)=484.854 | | E(DIHE)=2242.737 E(IMPR)=144.652 E(VDW )=1249.215 E(ELEC)=-20817.963 | | E(HARM)=0.000 E(CDIH)=7.340 E(NCS )=0.000 E(NOE )=19.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.421 E(kin)=20.429 temperature=1.429 | | Etotal =89.821 grad(E)=0.427 E(BOND)=13.440 E(ANGL)=24.431 | | E(DIHE)=2.752 E(IMPR)=5.427 E(VDW )=24.403 E(ELEC)=78.115 | | E(HARM)=0.000 E(CDIH)=0.767 E(NCS )=0.000 E(NOE )=1.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14939.128 E(kin)=1078.856 temperature=75.451 | | Etotal =-16017.984 grad(E)=13.642 E(BOND)=808.036 E(ANGL)=460.880 | | E(DIHE)=2242.381 E(IMPR)=145.198 E(VDW )=1354.979 E(ELEC)=-21051.847 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=16.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14916.345 E(kin)=1080.365 temperature=75.556 | | Etotal =-15996.710 grad(E)=13.934 E(BOND)=807.426 E(ANGL)=467.893 | | E(DIHE)=2241.817 E(IMPR)=142.420 E(VDW )=1357.028 E(ELEC)=-21039.923 | | E(HARM)=0.000 E(CDIH)=7.149 E(NCS )=0.000 E(NOE )=19.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.698 E(kin)=11.158 temperature=0.780 | | Etotal =19.067 grad(E)=0.212 E(BOND)=10.074 E(ANGL)=8.760 | | E(DIHE)=1.764 E(IMPR)=3.298 E(VDW )=20.506 E(ELEC)=38.602 | | E(HARM)=0.000 E(CDIH)=0.912 E(NCS )=0.000 E(NOE )=2.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14825.827 E(kin)=1097.048 temperature=76.723 | | Etotal =-15922.875 grad(E)=14.219 E(BOND)=813.930 E(ANGL)=476.373 | | E(DIHE)=2242.277 E(IMPR)=143.536 E(VDW )=1303.122 E(ELEC)=-20928.943 | | E(HARM)=0.000 E(CDIH)=7.245 E(NCS )=0.000 E(NOE )=19.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.285 E(kin)=23.436 temperature=1.639 | | Etotal =98.322 grad(E)=0.441 E(BOND)=13.541 E(ANGL)=20.217 | | E(DIHE)=2.357 E(IMPR)=4.627 E(VDW )=58.429 E(ELEC)=126.936 | | E(HARM)=0.000 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=1.825 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14924.095 E(kin)=1082.044 temperature=75.674 | | Etotal =-16006.140 grad(E)=13.877 E(BOND)=797.371 E(ANGL)=468.037 | | E(DIHE)=2243.712 E(IMPR)=136.921 E(VDW )=1350.103 E(ELEC)=-21029.031 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=21.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14937.721 E(kin)=1070.913 temperature=74.895 | | Etotal =-16008.634 grad(E)=13.853 E(BOND)=802.744 E(ANGL)=465.320 | | E(DIHE)=2243.336 E(IMPR)=142.010 E(VDW )=1346.046 E(ELEC)=-21032.791 | | E(HARM)=0.000 E(CDIH)=5.686 E(NCS )=0.000 E(NOE )=19.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.325 E(kin)=9.240 temperature=0.646 | | Etotal =13.249 grad(E)=0.137 E(BOND)=9.297 E(ANGL)=6.449 | | E(DIHE)=1.940 E(IMPR)=2.937 E(VDW )=4.955 E(ELEC)=11.688 | | E(HARM)=0.000 E(CDIH)=0.732 E(NCS )=0.000 E(NOE )=1.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14863.125 E(kin)=1088.336 temperature=76.114 | | Etotal =-15951.461 grad(E)=14.097 E(BOND)=810.201 E(ANGL)=472.689 | | E(DIHE)=2242.630 E(IMPR)=143.027 E(VDW )=1317.430 E(ELEC)=-20963.559 | | E(HARM)=0.000 E(CDIH)=6.725 E(NCS )=0.000 E(NOE )=19.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.461 E(kin)=23.375 temperature=1.635 | | Etotal =90.209 grad(E)=0.407 E(BOND)=13.374 E(ANGL)=17.706 | | E(DIHE)=2.282 E(IMPR)=4.203 E(VDW )=51.900 E(ELEC)=114.821 | | E(HARM)=0.000 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=1.852 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14916.118 E(kin)=1052.181 temperature=73.585 | | Etotal =-15968.299 grad(E)=14.092 E(BOND)=810.883 E(ANGL)=478.214 | | E(DIHE)=2248.736 E(IMPR)=140.119 E(VDW )=1340.886 E(ELEC)=-21013.188 | | E(HARM)=0.000 E(CDIH)=6.411 E(NCS )=0.000 E(NOE )=19.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14926.833 E(kin)=1070.851 temperature=74.891 | | Etotal =-15997.684 grad(E)=13.884 E(BOND)=804.494 E(ANGL)=469.056 | | E(DIHE)=2247.259 E(IMPR)=140.194 E(VDW )=1337.497 E(ELEC)=-21021.782 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=19.943 | | 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)=3.942 E(kin)=6.162 temperature=0.431 | | Etotal =8.353 grad(E)=0.083 E(BOND)=7.861 E(ANGL)=6.403 | | E(DIHE)=4.037 E(IMPR)=4.707 E(VDW )=7.861 E(ELEC)=11.403 | | E(HARM)=0.000 E(CDIH)=0.688 E(NCS )=0.000 E(NOE )=1.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14879.052 E(kin)=1083.965 temperature=75.808 | | Etotal =-15963.017 grad(E)=14.044 E(BOND)=808.775 E(ANGL)=471.781 | | E(DIHE)=2243.787 E(IMPR)=142.319 E(VDW )=1322.447 E(ELEC)=-20978.115 | | E(HARM)=0.000 E(CDIH)=6.457 E(NCS )=0.000 E(NOE )=19.532 | | 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 200 steps ----------------------- | E(kin)+E(total)=98.748 E(kin)=21.832 temperature=1.527 | | Etotal =80.755 grad(E)=0.366 E(BOND)=12.478 E(ANGL)=15.743 | | E(DIHE)=3.464 E(IMPR)=4.505 E(VDW )=45.947 E(ELEC)=102.742 | | E(HARM)=0.000 E(CDIH)=1.110 E(NCS )=0.000 E(NOE )=1.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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 4797 SELRPN: 849 atoms have been selected out of 4797 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 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/ps] : -0.00141 -0.00523 0.01165 ang. mom. [amu A/ps] : 19160.98992 28575.98551 61198.10482 kin. ener. [Kcal/mol] : 0.04733 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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)=-15254.088 E(kin)=714.211 temperature=49.949 | | Etotal =-15968.299 grad(E)=14.092 E(BOND)=810.883 E(ANGL)=478.214 | | E(DIHE)=2248.736 E(IMPR)=140.119 E(VDW )=1340.886 E(ELEC)=-21013.188 | | E(HARM)=0.000 E(CDIH)=6.411 E(NCS )=0.000 E(NOE )=19.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15652.558 E(kin)=721.324 temperature=50.446 | | Etotal =-16373.882 grad(E)=11.741 E(BOND)=713.588 E(ANGL)=394.119 | | E(DIHE)=2239.167 E(IMPR)=119.950 E(VDW )=1329.326 E(ELEC)=-21193.146 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=17.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15509.491 E(kin)=763.380 temperature=53.388 | | Etotal =-16272.870 grad(E)=12.062 E(BOND)=731.359 E(ANGL)=410.041 | | E(DIHE)=2242.371 E(IMPR)=126.925 E(VDW )=1286.866 E(ELEC)=-21093.672 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=17.727 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.821 E(kin)=28.232 temperature=1.974 | | Etotal =100.125 grad(E)=0.528 E(BOND)=19.846 E(ANGL)=19.073 | | E(DIHE)=4.518 E(IMPR)=6.839 E(VDW )=26.007 E(ELEC)=60.736 | | E(HARM)=0.000 E(CDIH)=0.895 E(NCS )=0.000 E(NOE )=0.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15713.382 E(kin)=715.060 temperature=50.008 | | Etotal =-16428.441 grad(E)=11.178 E(BOND)=728.732 E(ANGL)=390.855 | | E(DIHE)=2233.731 E(IMPR)=118.006 E(VDW )=1433.369 E(ELEC)=-21353.785 | | E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=15.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15685.000 E(kin)=721.961 temperature=50.491 | | Etotal =-16406.960 grad(E)=11.400 E(BOND)=718.722 E(ANGL)=387.942 | | E(DIHE)=2236.205 E(IMPR)=120.787 E(VDW )=1393.343 E(ELEC)=-21286.826 | | E(HARM)=0.000 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=17.718 | | 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)=16.683 E(kin)=10.070 temperature=0.704 | | Etotal =18.900 grad(E)=0.267 E(BOND)=14.419 E(ANGL)=6.965 | | E(DIHE)=1.641 E(IMPR)=3.129 E(VDW )=30.769 E(ELEC)=46.382 | | E(HARM)=0.000 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=1.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15597.245 E(kin)=742.670 temperature=51.939 | | Etotal =-16339.915 grad(E)=11.731 E(BOND)=725.041 E(ANGL)=398.991 | | E(DIHE)=2239.288 E(IMPR)=123.856 E(VDW )=1340.104 E(ELEC)=-21190.249 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=17.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.026 E(kin)=29.633 temperature=2.072 | | Etotal =98.418 grad(E)=0.533 E(BOND)=18.461 E(ANGL)=18.117 | | E(DIHE)=4.589 E(IMPR)=6.140 E(VDW )=60.381 E(ELEC)=110.667 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=0.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15704.703 E(kin)=728.481 temperature=50.947 | | Etotal =-16433.184 grad(E)=11.128 E(BOND)=723.885 E(ANGL)=371.899 | | E(DIHE)=2234.977 E(IMPR)=123.181 E(VDW )=1428.046 E(ELEC)=-21341.814 | | E(HARM)=0.000 E(CDIH)=7.272 E(NCS )=0.000 E(NOE )=19.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15710.542 E(kin)=714.178 temperature=49.947 | | Etotal =-16424.720 grad(E)=11.307 E(BOND)=718.015 E(ANGL)=385.283 | | E(DIHE)=2234.040 E(IMPR)=122.407 E(VDW )=1442.977 E(ELEC)=-21353.069 | | E(HARM)=0.000 E(CDIH)=6.185 E(NCS )=0.000 E(NOE )=19.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.510 E(kin)=7.865 temperature=0.550 | | Etotal =8.497 grad(E)=0.159 E(BOND)=14.336 E(ANGL)=7.416 | | E(DIHE)=1.259 E(IMPR)=1.869 E(VDW )=13.854 E(ELEC)=17.982 | | E(HARM)=0.000 E(CDIH)=0.755 E(NCS )=0.000 E(NOE )=1.818 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15635.011 E(kin)=733.173 temperature=51.275 | | Etotal =-16368.184 grad(E)=11.590 E(BOND)=722.699 E(ANGL)=394.422 | | E(DIHE)=2237.539 E(IMPR)=123.373 E(VDW )=1374.395 E(ELEC)=-21244.523 | | E(HARM)=0.000 E(CDIH)=5.616 E(NCS )=0.000 E(NOE )=18.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.506 E(kin)=28.043 temperature=1.961 | | Etotal =89.887 grad(E)=0.488 E(BOND)=17.512 E(ANGL)=16.701 | | E(DIHE)=4.548 E(IMPR)=5.174 E(VDW )=69.615 E(ELEC)=119.012 | | E(HARM)=0.000 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=1.536 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15674.119 E(kin)=700.049 temperature=48.958 | | Etotal =-16374.167 grad(E)=11.568 E(BOND)=727.457 E(ANGL)=397.958 | | E(DIHE)=2234.451 E(IMPR)=129.918 E(VDW )=1351.435 E(ELEC)=-21240.516 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=20.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15693.216 E(kin)=710.713 temperature=49.704 | | Etotal =-16403.929 grad(E)=11.371 E(BOND)=718.339 E(ANGL)=385.389 | | E(DIHE)=2232.070 E(IMPR)=121.550 E(VDW )=1385.748 E(ELEC)=-21271.670 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=18.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.217 E(kin)=6.078 temperature=0.425 | | Etotal =11.495 grad(E)=0.082 E(BOND)=15.442 E(ANGL)=6.581 | | E(DIHE)=1.838 E(IMPR)=3.112 E(VDW )=26.778 E(ELEC)=37.482 | | E(HARM)=0.000 E(CDIH)=0.945 E(NCS )=0.000 E(NOE )=1.270 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15649.562 E(kin)=727.558 temperature=50.882 | | Etotal =-16377.120 grad(E)=11.535 E(BOND)=721.609 E(ANGL)=392.164 | | E(DIHE)=2236.171 E(IMPR)=122.917 E(VDW )=1377.234 E(ELEC)=-21251.310 | | E(HARM)=0.000 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=18.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.400 E(kin)=26.337 temperature=1.842 | | Etotal =79.576 grad(E)=0.435 E(BOND)=17.123 E(ANGL)=15.340 | | E(DIHE)=4.687 E(IMPR)=4.808 E(VDW )=61.953 E(ELEC)=105.415 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=1.476 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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 4797 SELRPN: 849 atoms have been selected out of 4797 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 4797 SELRPN: 849 atoms have been selected out of 4797 SELRPN: 849 atoms have been selected out of 4797 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 SELRPN: 4797 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 SELRPN: 5 atoms have been selected out of 4797 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 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 SELRPN: 7 atoms have been selected out of 4797 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 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 SELRPN: 6 atoms have been selected out of 4797 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 95 atoms have been selected out of 4797 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 SELRPN: 102 atoms have been selected out of 4797 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4797 atoms have been selected out of 4797 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= 14391 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/ps] : -0.00517 0.00359 -0.01183 ang. mom. [amu A/ps] : -39378.23505 -20460.58376 -69940.48614 kin. ener. [Kcal/mol] : 0.05145 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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)=-16015.655 E(kin)=358.512 temperature=25.073 | | Etotal =-16374.167 grad(E)=11.568 E(BOND)=727.457 E(ANGL)=397.958 | | E(DIHE)=2234.451 E(IMPR)=129.918 E(VDW )=1351.435 E(ELEC)=-21240.516 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=20.074 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16416.618 E(kin)=373.816 temperature=26.143 | | Etotal =-16790.433 grad(E)=7.876 E(BOND)=640.338 E(ANGL)=302.437 | | E(DIHE)=2232.917 E(IMPR)=106.519 E(VDW )=1412.498 E(ELEC)=-21507.736 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=16.515 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16274.947 E(kin)=406.260 temperature=28.412 | | Etotal =-16681.207 grad(E)=8.676 E(BOND)=642.837 E(ANGL)=328.501 | | E(DIHE)=2230.996 E(IMPR)=109.881 E(VDW )=1360.317 E(ELEC)=-21376.777 | | E(HARM)=0.000 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=17.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.032 E(kin)=28.727 temperature=2.009 | | Etotal =98.473 grad(E)=0.728 E(BOND)=17.338 E(ANGL)=21.424 | | E(DIHE)=1.535 E(IMPR)=3.227 E(VDW )=26.965 E(ELEC)=89.203 | | E(HARM)=0.000 E(CDIH)=0.618 E(NCS )=0.000 E(NOE )=1.079 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16468.685 E(kin)=362.109 temperature=25.324 | | Etotal =-16830.794 grad(E)=7.500 E(BOND)=648.377 E(ANGL)=301.634 | | E(DIHE)=2232.811 E(IMPR)=99.335 E(VDW )=1487.160 E(ELEC)=-21619.919 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=15.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16444.244 E(kin)=363.407 temperature=25.415 | | Etotal =-16807.651 grad(E)=7.826 E(BOND)=631.005 E(ANGL)=304.536 | | E(DIHE)=2234.364 E(IMPR)=102.261 E(VDW )=1461.886 E(ELEC)=-21564.399 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=17.410 | | 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)=14.590 E(kin)=6.534 temperature=0.457 | | Etotal =15.733 grad(E)=0.237 E(BOND)=11.803 E(ANGL)=6.471 | | E(DIHE)=1.385 E(IMPR)=2.656 E(VDW )=27.586 E(ELEC)=38.323 | | E(HARM)=0.000 E(CDIH)=0.530 E(NCS )=0.000 E(NOE )=1.203 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16359.596 E(kin)=384.833 temperature=26.914 | | Etotal =-16744.429 grad(E)=8.251 E(BOND)=636.921 E(ANGL)=316.518 | | E(DIHE)=2232.680 E(IMPR)=106.071 E(VDW )=1411.101 E(ELEC)=-21470.588 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=17.328 | | 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)=121.317 E(kin)=29.884 temperature=2.090 | | Etotal =94.706 grad(E)=0.688 E(BOND)=15.967 E(ANGL)=19.849 | | E(DIHE)=2.230 E(IMPR)=4.822 E(VDW )=57.647 E(ELEC)=116.247 | | E(HARM)=0.000 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=1.145 | | 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 633343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16455.698 E(kin)=361.293 temperature=25.267 | | Etotal =-16816.991 grad(E)=7.703 E(BOND)=631.553 E(ANGL)=307.602 | | E(DIHE)=2233.099 E(IMPR)=98.345 E(VDW )=1420.842 E(ELEC)=-21529.950 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=15.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16463.100 E(kin)=355.973 temperature=24.895 | | Etotal =-16819.073 grad(E)=7.727 E(BOND)=627.846 E(ANGL)=305.018 | | E(DIHE)=2231.778 E(IMPR)=101.064 E(VDW )=1451.782 E(ELEC)=-21558.641 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=16.566 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.467 E(kin)=4.286 temperature=0.300 | | Etotal =6.305 grad(E)=0.148 E(BOND)=11.102 E(ANGL)=4.282 | | E(DIHE)=1.003 E(IMPR)=2.175 E(VDW )=20.732 E(ELEC)=28.202 | | E(HARM)=0.000 E(CDIH)=0.558 E(NCS )=0.000 E(NOE )=0.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16394.097 E(kin)=375.213 temperature=26.241 | | Etotal =-16769.310 grad(E)=8.076 E(BOND)=633.896 E(ANGL)=312.685 | | E(DIHE)=2232.379 E(IMPR)=104.402 E(VDW )=1424.662 E(ELEC)=-21499.939 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=17.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.450 E(kin)=28.046 temperature=1.961 | | Etotal =85.035 grad(E)=0.620 E(BOND)=15.144 E(ANGL)=17.268 | | E(DIHE)=1.957 E(IMPR)=4.759 E(VDW )=52.216 E(ELEC)=104.866 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=1.113 | | 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 633616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16430.098 E(kin)=347.550 temperature=24.306 | | Etotal =-16777.648 grad(E)=8.104 E(BOND)=649.027 E(ANGL)=307.839 | | E(DIHE)=2242.526 E(IMPR)=99.008 E(VDW )=1406.045 E(ELEC)=-21506.389 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=18.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16444.469 E(kin)=354.131 temperature=24.766 | | Etotal =-16798.600 grad(E)=7.830 E(BOND)=628.154 E(ANGL)=308.142 | | E(DIHE)=2235.720 E(IMPR)=100.742 E(VDW )=1394.857 E(ELEC)=-21487.776 | | E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=16.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.375 E(kin)=3.130 temperature=0.219 | | Etotal =9.497 grad(E)=0.104 E(BOND)=11.886 E(ANGL)=3.867 | | E(DIHE)=3.640 E(IMPR)=1.481 E(VDW )=10.184 E(ELEC)=18.490 | | E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=0.776 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16406.690 E(kin)=369.943 temperature=25.872 | | Etotal =-16776.633 grad(E)=8.015 E(BOND)=632.460 E(ANGL)=311.549 | | E(DIHE)=2233.214 E(IMPR)=103.487 E(VDW )=1417.210 E(ELEC)=-21496.898 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=16.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.197 E(kin)=25.995 temperature=1.818 | | Etotal =74.877 grad(E)=0.550 E(BOND)=14.612 E(ANGL)=15.206 | | E(DIHE)=2.877 E(IMPR)=4.477 E(VDW )=47.300 E(ELEC)=91.438 | | E(HARM)=0.000 E(CDIH)=0.660 E(NCS )=0.000 E(NOE )=1.054 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.12169 7.11221 -5.01426 velocity [A/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= 14391 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16777.648 grad(E)=8.104 E(BOND)=649.027 E(ANGL)=307.839 | | E(DIHE)=2242.526 E(IMPR)=99.008 E(VDW )=1406.045 E(ELEC)=-21506.389 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=18.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16785.601 grad(E)=7.803 E(BOND)=645.193 E(ANGL)=304.765 | | E(DIHE)=2242.479 E(IMPR)=98.189 E(VDW )=1405.947 E(ELEC)=-21506.418 | | E(HARM)=0.000 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=18.840 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16843.505 grad(E)=5.396 E(BOND)=615.768 E(ANGL)=282.918 | | E(DIHE)=2242.103 E(IMPR)=93.400 E(VDW )=1405.158 E(ELEC)=-21506.684 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=18.713 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16885.731 grad(E)=4.951 E(BOND)=585.405 E(ANGL)=270.122 | | E(DIHE)=2241.629 E(IMPR)=96.820 E(VDW )=1404.132 E(ELEC)=-21507.180 | | E(HARM)=0.000 E(CDIH)=4.855 E(NCS )=0.000 E(NOE )=18.486 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16895.084 grad(E)=8.207 E(BOND)=563.410 E(ANGL)=267.200 | | E(DIHE)=2240.895 E(IMPR)=113.309 E(VDW )=1402.146 E(ELEC)=-21505.184 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=18.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16908.540 grad(E)=4.117 E(BOND)=570.440 E(ANGL)=267.545 | | E(DIHE)=2241.180 E(IMPR)=92.188 E(VDW )=1402.950 E(ELEC)=-21506.051 | | E(HARM)=0.000 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=18.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16931.964 grad(E)=2.539 E(BOND)=557.565 E(ANGL)=261.437 | | E(DIHE)=2240.681 E(IMPR)=88.236 E(VDW )=1401.626 E(ELEC)=-21504.614 | | E(HARM)=0.000 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=18.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16939.154 grad(E)=3.048 E(BOND)=551.970 E(ANGL)=258.478 | | E(DIHE)=2240.287 E(IMPR)=89.808 E(VDW )=1400.518 E(ELEC)=-21503.267 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=18.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16946.294 grad(E)=4.578 E(BOND)=547.607 E(ANGL)=254.329 | | E(DIHE)=2240.004 E(IMPR)=94.526 E(VDW )=1398.138 E(ELEC)=-21503.632 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=17.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16949.814 grad(E)=2.686 E(BOND)=548.318 E(ANGL)=255.254 | | E(DIHE)=2240.078 E(IMPR)=88.219 E(VDW )=1398.972 E(ELEC)=-21503.497 | | E(HARM)=0.000 E(CDIH)=4.992 E(NCS )=0.000 E(NOE )=17.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16960.834 grad(E)=2.048 E(BOND)=545.133 E(ANGL)=252.263 | | E(DIHE)=2239.980 E(IMPR)=86.994 E(VDW )=1397.181 E(ELEC)=-21504.949 | | E(HARM)=0.000 E(CDIH)=4.895 E(NCS )=0.000 E(NOE )=17.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16962.196 grad(E)=2.759 E(BOND)=544.501 E(ANGL)=251.322 | | E(DIHE)=2239.964 E(IMPR)=88.908 E(VDW )=1396.334 E(ELEC)=-21505.671 | | E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=17.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16976.501 grad(E)=2.361 E(BOND)=542.338 E(ANGL)=248.853 | | E(DIHE)=2239.427 E(IMPR)=87.319 E(VDW )=1393.134 E(ELEC)=-21509.611 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=17.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16976.854 grad(E)=2.748 E(BOND)=542.517 E(ANGL)=248.771 | | E(DIHE)=2239.346 E(IMPR)=88.282 E(VDW )=1392.589 E(ELEC)=-21510.331 | | E(HARM)=0.000 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=17.217 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16986.640 grad(E)=3.227 E(BOND)=542.663 E(ANGL)=248.734 | | E(DIHE)=2239.386 E(IMPR)=89.433 E(VDW )=1389.066 E(ELEC)=-21517.475 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=16.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-16987.814 grad(E)=2.334 E(BOND)=541.943 E(ANGL)=248.292 | | E(DIHE)=2239.358 E(IMPR)=86.807 E(VDW )=1389.867 E(ELEC)=-21515.722 | | E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=16.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16999.199 grad(E)=1.723 E(BOND)=541.751 E(ANGL)=246.648 | | E(DIHE)=2239.182 E(IMPR)=85.239 E(VDW )=1387.878 E(ELEC)=-21521.268 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=16.657 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17001.931 grad(E)=2.472 E(BOND)=543.655 E(ANGL)=246.480 | | E(DIHE)=2239.120 E(IMPR)=86.715 E(VDW )=1386.510 E(ELEC)=-21525.605 | | E(HARM)=0.000 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=16.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17015.758 grad(E)=2.898 E(BOND)=545.878 E(ANGL)=245.397 | | E(DIHE)=2238.412 E(IMPR)=87.569 E(VDW )=1383.863 E(ELEC)=-21537.708 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=16.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17015.764 grad(E)=2.839 E(BOND)=545.770 E(ANGL)=245.366 | | E(DIHE)=2238.425 E(IMPR)=87.396 E(VDW )=1383.906 E(ELEC)=-21537.464 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=16.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17022.171 grad(E)=4.094 E(BOND)=549.663 E(ANGL)=245.570 | | E(DIHE)=2237.953 E(IMPR)=92.060 E(VDW )=1382.020 E(ELEC)=-21549.973 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=16.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17024.761 grad(E)=2.475 E(BOND)=547.402 E(ANGL)=245.020 | | E(DIHE)=2238.097 E(IMPR)=87.147 E(VDW )=1382.554 E(ELEC)=-21545.612 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=16.119 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17034.003 grad(E)=1.505 E(BOND)=548.313 E(ANGL)=243.757 | | E(DIHE)=2238.081 E(IMPR)=85.066 E(VDW )=1381.905 E(ELEC)=-21551.572 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=16.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17035.305 grad(E)=1.893 E(BOND)=550.001 E(ANGL)=243.601 | | E(DIHE)=2238.088 E(IMPR)=85.749 E(VDW )=1381.680 E(ELEC)=-21554.793 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=16.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17040.391 grad(E)=2.332 E(BOND)=550.545 E(ANGL)=241.944 | | E(DIHE)=2238.143 E(IMPR)=86.222 E(VDW )=1381.426 E(ELEC)=-21558.979 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=15.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17040.553 grad(E)=1.963 E(BOND)=550.293 E(ANGL)=242.079 | | E(DIHE)=2238.130 E(IMPR)=85.536 E(VDW )=1381.447 E(ELEC)=-21558.354 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=15.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17046.290 grad(E)=1.673 E(BOND)=549.938 E(ANGL)=240.357 | | E(DIHE)=2238.041 E(IMPR)=85.023 E(VDW )=1381.337 E(ELEC)=-21561.325 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=15.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17046.340 grad(E)=1.834 E(BOND)=550.016 E(ANGL)=240.252 | | E(DIHE)=2238.034 E(IMPR)=85.305 E(VDW )=1381.338 E(ELEC)=-21561.629 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=15.971 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17053.272 grad(E)=1.394 E(BOND)=548.522 E(ANGL)=238.866 | | E(DIHE)=2237.755 E(IMPR)=84.362 E(VDW )=1381.327 E(ELEC)=-21564.568 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=15.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17054.392 grad(E)=1.937 E(BOND)=548.377 E(ANGL)=238.572 | | E(DIHE)=2237.611 E(IMPR)=85.375 E(VDW )=1381.430 E(ELEC)=-21566.311 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=15.951 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17060.647 grad(E)=2.278 E(BOND)=546.796 E(ANGL)=238.022 | | E(DIHE)=2237.172 E(IMPR)=86.010 E(VDW )=1382.477 E(ELEC)=-21571.893 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=15.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17060.974 grad(E)=1.829 E(BOND)=546.749 E(ANGL)=237.921 | | E(DIHE)=2237.244 E(IMPR)=85.025 E(VDW )=1382.239 E(ELEC)=-21570.878 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=15.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17065.873 grad(E)=1.729 E(BOND)=545.826 E(ANGL)=237.901 | | E(DIHE)=2237.054 E(IMPR)=84.748 E(VDW )=1383.400 E(ELEC)=-21575.553 | | E(HARM)=0.000 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=16.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17066.011 grad(E)=1.461 E(BOND)=545.753 E(ANGL)=237.791 | | E(DIHE)=2237.076 E(IMPR)=84.301 E(VDW )=1383.213 E(ELEC)=-21574.890 | | E(HARM)=0.000 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=16.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17069.622 grad(E)=1.467 E(BOND)=544.966 E(ANGL)=237.763 | | E(DIHE)=2236.728 E(IMPR)=83.686 E(VDW )=1383.893 E(ELEC)=-21577.303 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=16.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-17069.679 grad(E)=1.662 E(BOND)=544.963 E(ANGL)=237.820 | | E(DIHE)=2236.682 E(IMPR)=83.871 E(VDW )=1383.998 E(ELEC)=-21577.645 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=16.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17073.275 grad(E)=1.612 E(BOND)=544.418 E(ANGL)=237.924 | | E(DIHE)=2236.157 E(IMPR)=83.780 E(VDW )=1384.652 E(ELEC)=-21580.689 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=15.980 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17073.276 grad(E)=1.581 E(BOND)=544.417 E(ANGL)=237.914 | | E(DIHE)=2236.166 E(IMPR)=83.732 E(VDW )=1384.638 E(ELEC)=-21580.631 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=15.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17078.276 grad(E)=1.077 E(BOND)=543.922 E(ANGL)=237.489 | | E(DIHE)=2235.786 E(IMPR)=82.984 E(VDW )=1385.238 E(ELEC)=-21584.076 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=15.939 | | 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= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-17080.291 grad(E)=1.431 E(BOND)=544.670 E(ANGL)=237.883 | | E(DIHE)=2235.387 E(IMPR)=83.420 E(VDW )=1386.097 E(ELEC)=-21588.036 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=15.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0004 ----------------------- | Etotal =-17085.167 grad(E)=1.943 E(BOND)=545.644 E(ANGL)=238.082 | | E(DIHE)=2234.627 E(IMPR)=84.458 E(VDW )=1387.983 E(ELEC)=-21596.210 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=15.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-17085.282 grad(E)=1.677 E(BOND)=545.325 E(ANGL)=237.932 | | E(DIHE)=2234.721 E(IMPR)=83.922 E(VDW )=1387.709 E(ELEC)=-21595.138 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=15.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17088.360 grad(E)=2.202 E(BOND)=547.198 E(ANGL)=238.486 | | E(DIHE)=2234.396 E(IMPR)=84.407 E(VDW )=1389.686 E(ELEC)=-21602.868 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=15.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17088.889 grad(E)=1.523 E(BOND)=546.422 E(ANGL)=238.170 | | E(DIHE)=2234.481 E(IMPR)=83.362 E(VDW )=1389.103 E(ELEC)=-21600.732 | | E(HARM)=0.000 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=15.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17092.621 grad(E)=1.033 E(BOND)=547.152 E(ANGL)=237.968 | | E(DIHE)=2234.253 E(IMPR)=82.611 E(VDW )=1390.258 E(ELEC)=-21605.234 | | E(HARM)=0.000 E(CDIH)=4.505 E(NCS )=0.000 E(NOE )=15.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17092.880 grad(E)=1.285 E(BOND)=547.640 E(ANGL)=238.058 | | E(DIHE)=2234.187 E(IMPR)=82.921 E(VDW )=1390.682 E(ELEC)=-21606.768 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=15.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17096.341 grad(E)=1.133 E(BOND)=547.960 E(ANGL)=237.573 | | E(DIHE)=2233.962 E(IMPR)=82.460 E(VDW )=1391.874 E(ELEC)=-21610.546 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=15.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-17096.515 grad(E)=1.405 E(BOND)=548.278 E(ANGL)=237.575 | | E(DIHE)=2233.904 E(IMPR)=82.726 E(VDW )=1392.231 E(ELEC)=-21611.601 | | E(HARM)=0.000 E(CDIH)=4.484 E(NCS )=0.000 E(NOE )=15.888 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-17098.014 grad(E)=2.136 E(BOND)=549.103 E(ANGL)=237.629 | | E(DIHE)=2233.670 E(IMPR)=84.185 E(VDW )=1393.826 E(ELEC)=-21616.690 | | E(HARM)=0.000 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=15.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-17098.805 grad(E)=1.241 E(BOND)=548.594 E(ANGL)=237.483 | | E(DIHE)=2233.750 E(IMPR)=82.667 E(VDW )=1393.211 E(ELEC)=-21614.811 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=15.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17101.281 grad(E)=0.967 E(BOND)=548.338 E(ANGL)=237.226 | | E(DIHE)=2233.616 E(IMPR)=82.620 E(VDW )=1393.981 E(ELEC)=-21617.304 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=15.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17101.717 grad(E)=1.369 E(BOND)=548.465 E(ANGL)=237.245 | | E(DIHE)=2233.539 E(IMPR)=83.202 E(VDW )=1394.495 E(ELEC)=-21618.873 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=15.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17104.548 grad(E)=1.303 E(BOND)=548.272 E(ANGL)=236.680 | | E(DIHE)=2233.381 E(IMPR)=83.355 E(VDW )=1395.774 E(ELEC)=-21622.259 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=15.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17104.550 grad(E)=1.267 E(BOND)=548.262 E(ANGL)=236.686 | | E(DIHE)=2233.385 E(IMPR)=83.298 E(VDW )=1395.737 E(ELEC)=-21622.167 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=15.985 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17107.860 grad(E)=0.826 E(BOND)=547.242 E(ANGL)=235.704 | | E(DIHE)=2233.266 E(IMPR)=83.117 E(VDW )=1396.949 E(ELEC)=-21624.542 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=16.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17108.364 grad(E)=1.077 E(BOND)=547.116 E(ANGL)=235.450 | | E(DIHE)=2233.213 E(IMPR)=83.550 E(VDW )=1397.691 E(ELEC)=-21625.892 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=16.096 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17110.901 grad(E)=1.128 E(BOND)=545.648 E(ANGL)=235.227 | | E(DIHE)=2233.253 E(IMPR)=83.129 E(VDW )=1399.491 E(ELEC)=-21628.197 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=16.159 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17110.916 grad(E)=1.044 E(BOND)=545.701 E(ANGL)=235.210 | | E(DIHE)=2233.248 E(IMPR)=83.056 E(VDW )=1399.355 E(ELEC)=-21628.031 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=16.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-17112.363 grad(E)=1.656 E(BOND)=545.251 E(ANGL)=235.185 | | E(DIHE)=2233.538 E(IMPR)=83.250 E(VDW )=1401.172 E(ELEC)=-21631.225 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=16.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-17112.635 grad(E)=1.147 E(BOND)=545.245 E(ANGL)=235.100 | | E(DIHE)=2233.452 E(IMPR)=82.759 E(VDW )=1400.643 E(ELEC)=-21630.318 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=16.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17114.441 grad(E)=0.936 E(BOND)=545.478 E(ANGL)=234.877 | | E(DIHE)=2233.608 E(IMPR)=82.683 E(VDW )=1401.923 E(ELEC)=-21633.433 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=16.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17114.446 grad(E)=0.984 E(BOND)=545.509 E(ANGL)=234.877 | | E(DIHE)=2233.617 E(IMPR)=82.738 E(VDW )=1401.993 E(ELEC)=-21633.601 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=16.128 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17116.342 grad(E)=0.790 E(BOND)=545.783 E(ANGL)=234.492 | | E(DIHE)=2233.543 E(IMPR)=82.682 E(VDW )=1403.043 E(ELEC)=-21636.323 | | E(HARM)=0.000 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=16.097 | | 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= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-17116.747 grad(E)=1.162 E(BOND)=546.249 E(ANGL)=234.390 | | E(DIHE)=2233.496 E(IMPR)=83.117 E(VDW )=1403.829 E(ELEC)=-21638.287 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=16.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17118.224 grad(E)=1.519 E(BOND)=546.792 E(ANGL)=234.111 | | E(DIHE)=2233.222 E(IMPR)=83.872 E(VDW )=1405.804 E(ELEC)=-21642.519 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=16.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-17118.441 grad(E)=1.077 E(BOND)=546.561 E(ANGL)=234.106 | | E(DIHE)=2233.291 E(IMPR)=83.253 E(VDW )=1405.270 E(ELEC)=-21641.405 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=16.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17120.381 grad(E)=0.750 E(BOND)=546.302 E(ANGL)=233.751 | | E(DIHE)=2233.186 E(IMPR)=82.959 E(VDW )=1406.625 E(ELEC)=-21643.669 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=16.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-17120.606 grad(E)=0.983 E(BOND)=546.374 E(ANGL)=233.716 | | E(DIHE)=2233.141 E(IMPR)=83.153 E(VDW )=1407.291 E(ELEC)=-21644.746 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=16.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-17122.016 grad(E)=1.204 E(BOND)=546.749 E(ANGL)=233.903 | | E(DIHE)=2233.048 E(IMPR)=83.032 E(VDW )=1409.011 E(ELEC)=-21648.219 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=15.969 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17122.085 grad(E)=0.975 E(BOND)=546.625 E(ANGL)=233.835 | | E(DIHE)=2233.062 E(IMPR)=82.839 E(VDW )=1408.699 E(ELEC)=-21647.604 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=15.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17123.954 grad(E)=0.693 E(BOND)=547.220 E(ANGL)=234.204 | | E(DIHE)=2232.778 E(IMPR)=82.522 E(VDW )=1410.140 E(ELEC)=-21651.268 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=15.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17124.123 grad(E)=0.889 E(BOND)=547.638 E(ANGL)=234.459 | | E(DIHE)=2232.667 E(IMPR)=82.668 E(VDW )=1410.742 E(ELEC)=-21652.748 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=15.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17125.940 grad(E)=1.012 E(BOND)=547.859 E(ANGL)=234.641 | | E(DIHE)=2232.479 E(IMPR)=82.743 E(VDW )=1412.646 E(ELEC)=-21656.677 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=15.853 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17125.948 grad(E)=1.084 E(BOND)=547.907 E(ANGL)=234.674 | | E(DIHE)=2232.466 E(IMPR)=82.815 E(VDW )=1412.788 E(ELEC)=-21656.963 | | E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=15.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17126.867 grad(E)=1.453 E(BOND)=547.864 E(ANGL)=234.495 | | E(DIHE)=2232.461 E(IMPR)=83.312 E(VDW )=1414.982 E(ELEC)=-21660.256 | | E(HARM)=0.000 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=15.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-17127.168 grad(E)=0.903 E(BOND)=547.786 E(ANGL)=234.493 | | E(DIHE)=2232.460 E(IMPR)=82.715 E(VDW )=1414.242 E(ELEC)=-21659.166 | | E(HARM)=0.000 E(CDIH)=4.488 E(NCS )=0.000 E(NOE )=15.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-17128.458 grad(E)=0.621 E(BOND)=547.235 E(ANGL)=233.964 | | E(DIHE)=2232.501 E(IMPR)=82.538 E(VDW )=1415.186 E(ELEC)=-21660.160 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=15.803 | | 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= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-17128.946 grad(E)=0.844 E(BOND)=546.891 E(ANGL)=233.570 | | E(DIHE)=2232.560 E(IMPR)=82.772 E(VDW )=1416.255 E(ELEC)=-21661.250 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=15.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17130.511 grad(E)=0.938 E(BOND)=546.507 E(ANGL)=233.245 | | E(DIHE)=2232.270 E(IMPR)=82.742 E(VDW )=1417.994 E(ELEC)=-21663.565 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=15.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17130.511 grad(E)=0.943 E(BOND)=546.507 E(ANGL)=233.244 | | E(DIHE)=2232.269 E(IMPR)=82.746 E(VDW )=1418.004 E(ELEC)=-21663.577 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=15.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17131.394 grad(E)=1.234 E(BOND)=546.696 E(ANGL)=233.476 | | E(DIHE)=2231.914 E(IMPR)=82.938 E(VDW )=1419.868 E(ELEC)=-21666.615 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=15.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-17131.601 grad(E)=0.813 E(BOND)=546.555 E(ANGL)=233.349 | | E(DIHE)=2232.018 E(IMPR)=82.560 E(VDW )=1419.292 E(ELEC)=-21665.693 | | E(HARM)=0.000 E(CDIH)=4.536 E(NCS )=0.000 E(NOE )=15.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17132.757 grad(E)=0.562 E(BOND)=546.506 E(ANGL)=233.447 | | E(DIHE)=2231.992 E(IMPR)=82.176 E(VDW )=1420.360 E(ELEC)=-21667.550 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=15.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-17133.001 grad(E)=0.769 E(BOND)=546.631 E(ANGL)=233.625 | | E(DIHE)=2231.979 E(IMPR)=82.187 E(VDW )=1421.140 E(ELEC)=-21668.876 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=15.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-17134.137 grad(E)=0.960 E(BOND)=546.492 E(ANGL)=233.414 | | E(DIHE)=2231.948 E(IMPR)=82.388 E(VDW )=1422.884 E(ELEC)=-21671.608 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=15.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17134.146 grad(E)=0.879 E(BOND)=546.482 E(ANGL)=233.418 | | E(DIHE)=2231.950 E(IMPR)=82.308 E(VDW )=1422.738 E(ELEC)=-21671.385 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=15.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17135.421 grad(E)=0.699 E(BOND)=546.555 E(ANGL)=232.932 | | E(DIHE)=2231.798 E(IMPR)=82.378 E(VDW )=1424.326 E(ELEC)=-21673.829 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=15.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17135.437 grad(E)=0.779 E(BOND)=546.599 E(ANGL)=232.892 | | E(DIHE)=2231.780 E(IMPR)=82.469 E(VDW )=1424.532 E(ELEC)=-21674.139 | | E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=15.909 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17136.613 grad(E)=0.799 E(BOND)=547.046 E(ANGL)=232.432 | | E(DIHE)=2231.631 E(IMPR)=82.722 E(VDW )=1425.911 E(ELEC)=-21676.842 | | E(HARM)=0.000 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=15.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17136.643 grad(E)=0.937 E(BOND)=547.173 E(ANGL)=232.374 | | E(DIHE)=2231.605 E(IMPR)=82.881 E(VDW )=1426.175 E(ELEC)=-21677.349 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=15.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17137.641 grad(E)=0.892 E(BOND)=548.122 E(ANGL)=232.283 | | E(DIHE)=2231.545 E(IMPR)=82.898 E(VDW )=1427.952 E(ELEC)=-21680.968 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=15.980 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17137.671 grad(E)=0.748 E(BOND)=547.951 E(ANGL)=232.273 | | E(DIHE)=2231.553 E(IMPR)=82.780 E(VDW )=1427.686 E(ELEC)=-21680.436 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=15.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17138.612 grad(E)=0.537 E(BOND)=548.214 E(ANGL)=232.338 | | E(DIHE)=2231.466 E(IMPR)=82.678 E(VDW )=1428.673 E(ELEC)=-21682.474 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=15.983 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17138.849 grad(E)=0.756 E(BOND)=548.572 E(ANGL)=232.484 | | E(DIHE)=2231.403 E(IMPR)=82.858 E(VDW )=1429.489 E(ELEC)=-21684.128 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=15.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17139.645 grad(E)=1.085 E(BOND)=548.935 E(ANGL)=232.570 | | E(DIHE)=2231.213 E(IMPR)=83.100 E(VDW )=1431.348 E(ELEC)=-21687.279 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=16.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17139.738 grad(E)=0.798 E(BOND)=548.787 E(ANGL)=232.517 | | E(DIHE)=2231.257 E(IMPR)=82.854 E(VDW )=1430.888 E(ELEC)=-21686.509 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=16.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17140.745 grad(E)=0.641 E(BOND)=548.745 E(ANGL)=232.511 | | E(DIHE)=2231.199 E(IMPR)=82.775 E(VDW )=1432.272 E(ELEC)=-21688.728 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=15.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17140.762 grad(E)=0.727 E(BOND)=548.768 E(ANGL)=232.532 | | E(DIHE)=2231.192 E(IMPR)=82.841 E(VDW )=1432.486 E(ELEC)=-21689.064 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=15.993 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17141.955 grad(E)=0.535 E(BOND)=548.553 E(ANGL)=232.478 | | E(DIHE)=2231.006 E(IMPR)=82.840 E(VDW )=1433.855 E(ELEC)=-21691.158 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=15.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-17142.160 grad(E)=0.741 E(BOND)=548.577 E(ANGL)=232.554 | | E(DIHE)=2230.897 E(IMPR)=83.077 E(VDW )=1434.721 E(ELEC)=-21692.453 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=15.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0004 ----------------------- | Etotal =-17142.905 grad(E)=1.352 E(BOND)=548.535 E(ANGL)=232.920 | | E(DIHE)=2230.740 E(IMPR)=83.798 E(VDW )=1437.214 E(ELEC)=-21696.516 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=15.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-17143.113 grad(E)=0.892 E(BOND)=548.471 E(ANGL)=232.745 | | E(DIHE)=2230.788 E(IMPR)=83.276 E(VDW )=1436.409 E(ELEC)=-21695.224 | | E(HARM)=0.000 E(CDIH)=4.505 E(NCS )=0.000 E(NOE )=15.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17144.109 grad(E)=0.662 E(BOND)=548.529 E(ANGL)=233.031 | | E(DIHE)=2230.719 E(IMPR)=83.175 E(VDW )=1438.220 E(ELEC)=-21698.166 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=15.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17144.111 grad(E)=0.693 E(BOND)=548.541 E(ANGL)=233.052 | | E(DIHE)=2230.716 E(IMPR)=83.197 E(VDW )=1438.309 E(ELEC)=-21698.308 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=15.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17144.926 grad(E)=0.548 E(BOND)=548.465 E(ANGL)=233.013 | | E(DIHE)=2230.617 E(IMPR)=83.102 E(VDW )=1439.452 E(ELEC)=-21699.945 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=15.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-17145.035 grad(E)=0.753 E(BOND)=548.497 E(ANGL)=233.036 | | E(DIHE)=2230.568 E(IMPR)=83.242 E(VDW )=1440.057 E(ELEC)=-21700.801 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=15.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17145.904 grad(E)=0.715 E(BOND)=548.384 E(ANGL)=233.116 | | E(DIHE)=2230.407 E(IMPR)=82.913 E(VDW )=1441.804 E(ELEC)=-21702.878 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=15.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17145.908 grad(E)=0.674 E(BOND)=548.379 E(ANGL)=233.104 | | E(DIHE)=2230.416 E(IMPR)=82.900 E(VDW )=1441.705 E(ELEC)=-21702.761 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=15.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17146.783 grad(E)=0.573 E(BOND)=548.063 E(ANGL)=233.138 | | E(DIHE)=2230.320 E(IMPR)=82.624 E(VDW )=1442.991 E(ELEC)=-21704.243 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=15.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17146.840 grad(E)=0.727 E(BOND)=548.013 E(ANGL)=233.185 | | E(DIHE)=2230.290 E(IMPR)=82.664 E(VDW )=1443.417 E(ELEC)=-21704.728 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=15.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17147.657 grad(E)=0.840 E(BOND)=548.025 E(ANGL)=233.117 | | E(DIHE)=2230.267 E(IMPR)=82.649 E(VDW )=1445.161 E(ELEC)=-21707.202 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=15.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17147.670 grad(E)=0.743 E(BOND)=548.002 E(ANGL)=233.110 | | E(DIHE)=2230.269 E(IMPR)=82.587 E(VDW )=1444.966 E(ELEC)=-21706.929 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=15.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17148.601 grad(E)=0.584 E(BOND)=548.446 E(ANGL)=232.825 | | E(DIHE)=2230.283 E(IMPR)=82.665 E(VDW )=1446.539 E(ELEC)=-21709.728 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=15.825 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17148.615 grad(E)=0.657 E(BOND)=548.535 E(ANGL)=232.801 | | E(DIHE)=2230.286 E(IMPR)=82.745 E(VDW )=1446.762 E(ELEC)=-21710.119 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=15.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17149.616 grad(E)=0.494 E(BOND)=549.069 E(ANGL)=232.440 | | E(DIHE)=2230.221 E(IMPR)=82.766 E(VDW )=1448.179 E(ELEC)=-21712.716 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=15.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17149.747 grad(E)=0.667 E(BOND)=549.468 E(ANGL)=232.334 | | E(DIHE)=2230.193 E(IMPR)=82.935 E(VDW )=1448.921 E(ELEC)=-21714.055 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=15.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0004 ----------------------- | Etotal =-17150.210 grad(E)=1.343 E(BOND)=549.747 E(ANGL)=232.027 | | E(DIHE)=2230.286 E(IMPR)=83.510 E(VDW )=1450.972 E(ELEC)=-21717.195 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=15.885 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-17150.458 grad(E)=0.808 E(BOND)=549.574 E(ANGL)=232.091 | | E(DIHE)=2230.248 E(IMPR)=83.009 E(VDW )=1450.203 E(ELEC)=-21716.031 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=15.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17151.301 grad(E)=0.526 E(BOND)=549.568 E(ANGL)=231.904 | | E(DIHE)=2230.342 E(IMPR)=82.722 E(VDW )=1451.516 E(ELEC)=-21717.788 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=15.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17151.331 grad(E)=0.618 E(BOND)=549.608 E(ANGL)=231.888 | | E(DIHE)=2230.364 E(IMPR)=82.743 E(VDW )=1451.817 E(ELEC)=-21718.184 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=15.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17152.055 grad(E)=0.473 E(BOND)=549.628 E(ANGL)=231.785 | | E(DIHE)=2230.309 E(IMPR)=82.675 E(VDW )=1452.769 E(ELEC)=-21719.692 | | E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=15.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17152.217 grad(E)=0.683 E(BOND)=549.743 E(ANGL)=231.770 | | E(DIHE)=2230.274 E(IMPR)=82.821 E(VDW )=1453.489 E(ELEC)=-21720.816 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=15.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17153.030 grad(E)=0.774 E(BOND)=550.063 E(ANGL)=232.081 | | E(DIHE)=2230.185 E(IMPR)=82.688 E(VDW )=1455.189 E(ELEC)=-21723.798 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=15.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17153.036 grad(E)=0.712 E(BOND)=550.024 E(ANGL)=232.047 | | E(DIHE)=2230.191 E(IMPR)=82.656 E(VDW )=1455.057 E(ELEC)=-21723.569 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=15.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17153.921 grad(E)=0.638 E(BOND)=550.122 E(ANGL)=232.459 | | E(DIHE)=2230.114 E(IMPR)=82.467 E(VDW )=1456.623 E(ELEC)=-21726.230 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=15.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17153.927 grad(E)=0.691 E(BOND)=550.146 E(ANGL)=232.506 | | E(DIHE)=2230.108 E(IMPR)=82.493 E(VDW )=1456.763 E(ELEC)=-21726.466 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=15.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17154.699 grad(E)=0.755 E(BOND)=549.903 E(ANGL)=232.803 | | E(DIHE)=2230.078 E(IMPR)=82.398 E(VDW )=1458.414 E(ELEC)=-21728.735 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=15.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17154.704 grad(E)=0.694 E(BOND)=549.908 E(ANGL)=232.770 | | E(DIHE)=2230.080 E(IMPR)=82.366 E(VDW )=1458.284 E(ELEC)=-21728.560 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=15.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17155.361 grad(E)=0.705 E(BOND)=549.514 E(ANGL)=232.801 | | E(DIHE)=2230.024 E(IMPR)=82.535 E(VDW )=1459.810 E(ELEC)=-21730.438 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=15.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17155.377 grad(E)=0.602 E(BOND)=549.547 E(ANGL)=232.784 | | E(DIHE)=2230.030 E(IMPR)=82.444 E(VDW )=1459.603 E(ELEC)=-21730.185 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=15.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17156.076 grad(E)=0.481 E(BOND)=549.255 E(ANGL)=232.744 | | E(DIHE)=2229.950 E(IMPR)=82.450 E(VDW )=1460.633 E(ELEC)=-21731.500 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=15.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17156.200 grad(E)=0.686 E(BOND)=549.170 E(ANGL)=232.779 | | E(DIHE)=2229.903 E(IMPR)=82.597 E(VDW )=1461.289 E(ELEC)=-21732.328 | | E(HARM)=0.000 E(CDIH)=4.565 E(NCS )=0.000 E(NOE )=15.825 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17156.583 grad(E)=1.044 E(BOND)=549.185 E(ANGL)=233.047 | | E(DIHE)=2229.791 E(IMPR)=82.915 E(VDW )=1463.013 E(ELEC)=-21734.889 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=15.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-17156.736 grad(E)=0.636 E(BOND)=549.141 E(ANGL)=232.926 | | E(DIHE)=2229.829 E(IMPR)=82.592 E(VDW )=1462.409 E(ELEC)=-21733.998 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=15.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17157.434 grad(E)=0.429 E(BOND)=549.242 E(ANGL)=233.031 | | E(DIHE)=2229.774 E(IMPR)=82.543 E(VDW )=1463.386 E(ELEC)=-21735.732 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=15.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0002 ----------------------- | Etotal =-17157.700 grad(E)=0.561 E(BOND)=549.536 E(ANGL)=233.266 | | E(DIHE)=2229.719 E(IMPR)=82.661 E(VDW )=1464.477 E(ELEC)=-21737.640 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=15.776 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17158.520 grad(E)=0.615 E(BOND)=549.946 E(ANGL)=232.929 | | E(DIHE)=2229.722 E(IMPR)=82.663 E(VDW )=1466.122 E(ELEC)=-21740.186 | | E(HARM)=0.000 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=15.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17158.527 grad(E)=0.675 E(BOND)=550.012 E(ANGL)=232.909 | | E(DIHE)=2229.723 E(IMPR)=82.699 E(VDW )=1466.294 E(ELEC)=-21740.449 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=15.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17158.971 grad(E)=0.923 E(BOND)=550.526 E(ANGL)=232.507 | | E(DIHE)=2229.661 E(IMPR)=82.903 E(VDW )=1468.174 E(ELEC)=-21743.046 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=15.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-17159.093 grad(E)=0.592 E(BOND)=550.318 E(ANGL)=232.601 | | E(DIHE)=2229.679 E(IMPR)=82.663 E(VDW )=1467.575 E(ELEC)=-21742.225 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=15.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17159.724 grad(E)=0.421 E(BOND)=550.347 E(ANGL)=232.543 | | E(DIHE)=2229.747 E(IMPR)=82.479 E(VDW )=1468.570 E(ELEC)=-21743.678 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=15.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0002 ----------------------- | Etotal =-17159.908 grad(E)=0.591 E(BOND)=550.493 E(ANGL)=232.564 | | E(DIHE)=2229.811 E(IMPR)=82.487 E(VDW )=1469.480 E(ELEC)=-21744.991 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=15.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17160.419 grad(E)=0.897 E(BOND)=550.862 E(ANGL)=232.888 | | E(DIHE)=2229.850 E(IMPR)=82.338 E(VDW )=1471.413 E(ELEC)=-21747.962 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=15.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17160.501 grad(E)=0.633 E(BOND)=550.720 E(ANGL)=232.772 | | E(DIHE)=2229.838 E(IMPR)=82.235 E(VDW )=1470.885 E(ELEC)=-21747.157 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=15.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17161.080 grad(E)=0.627 E(BOND)=551.003 E(ANGL)=232.859 | | E(DIHE)=2229.679 E(IMPR)=82.305 E(VDW )=1472.245 E(ELEC)=-21749.338 | | E(HARM)=0.000 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=15.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17161.081 grad(E)=0.611 E(BOND)=550.994 E(ANGL)=232.855 | | E(DIHE)=2229.683 E(IMPR)=82.294 E(VDW )=1472.212 E(ELEC)=-21749.286 | | E(HARM)=0.000 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=15.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17161.665 grad(E)=0.559 E(BOND)=551.145 E(ANGL)=232.683 | | E(DIHE)=2229.603 E(IMPR)=82.300 E(VDW )=1473.455 E(ELEC)=-21750.982 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=15.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17161.669 grad(E)=0.603 E(BOND)=551.167 E(ANGL)=232.675 | | E(DIHE)=2229.596 E(IMPR)=82.328 E(VDW )=1473.560 E(ELEC)=-21751.124 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=15.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17162.238 grad(E)=0.577 E(BOND)=551.112 E(ANGL)=232.403 | | E(DIHE)=2229.638 E(IMPR)=82.301 E(VDW )=1474.814 E(ELEC)=-21752.585 | | E(HARM)=0.000 E(CDIH)=4.532 E(NCS )=0.000 E(NOE )=15.547 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17162.238 grad(E)=0.573 E(BOND)=551.111 E(ANGL)=232.404 | | E(DIHE)=2229.638 E(IMPR)=82.299 E(VDW )=1474.806 E(ELEC)=-21752.576 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=15.547 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17162.895 grad(E)=0.403 E(BOND)=550.969 E(ANGL)=232.300 | | E(DIHE)=2229.580 E(IMPR)=82.234 E(VDW )=1475.879 E(ELEC)=-21753.887 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=15.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17162.951 grad(E)=0.513 E(BOND)=550.972 E(ANGL)=232.298 | | E(DIHE)=2229.559 E(IMPR)=82.303 E(VDW )=1476.301 E(ELEC)=-21754.396 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=15.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17163.584 grad(E)=0.560 E(BOND)=551.042 E(ANGL)=232.435 | | E(DIHE)=2229.497 E(IMPR)=82.249 E(VDW )=1477.458 E(ELEC)=-21756.270 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=15.514 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17163.592 grad(E)=0.627 E(BOND)=551.070 E(ANGL)=232.465 | | E(DIHE)=2229.489 E(IMPR)=82.279 E(VDW )=1477.605 E(ELEC)=-21756.505 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=15.514 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17163.982 grad(E)=0.779 E(BOND)=551.188 E(ANGL)=232.676 | | E(DIHE)=2229.495 E(IMPR)=82.260 E(VDW )=1478.905 E(ELEC)=-21758.522 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=15.514 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-17164.052 grad(E)=0.532 E(BOND)=551.124 E(ANGL)=232.598 | | E(DIHE)=2229.493 E(IMPR)=82.141 E(VDW )=1478.538 E(ELEC)=-21757.958 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=15.514 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17164.549 grad(E)=0.368 E(BOND)=550.927 E(ANGL)=232.625 | | E(DIHE)=2229.513 E(IMPR)=81.991 E(VDW )=1479.205 E(ELEC)=-21758.821 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=15.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0002 ----------------------- | Etotal =-17164.719 grad(E)=0.505 E(BOND)=550.831 E(ANGL)=232.715 | | E(DIHE)=2229.537 E(IMPR)=81.989 E(VDW )=1479.893 E(ELEC)=-21759.698 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=15.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17165.205 grad(E)=0.733 E(BOND)=550.626 E(ANGL)=232.657 | | E(DIHE)=2229.503 E(IMPR)=82.026 E(VDW )=1481.116 E(ELEC)=-21761.153 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=15.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-17165.223 grad(E)=0.611 E(BOND)=550.639 E(ANGL)=232.653 | | E(DIHE)=2229.508 E(IMPR)=81.963 E(VDW )=1480.919 E(ELEC)=-21760.921 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=15.517 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17165.644 grad(E)=0.606 E(BOND)=550.725 E(ANGL)=232.570 | | E(DIHE)=2229.500 E(IMPR)=81.937 E(VDW )=1481.938 E(ELEC)=-21762.337 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=15.528 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17165.656 grad(E)=0.513 E(BOND)=550.700 E(ANGL)=232.573 | | E(DIHE)=2229.501 E(IMPR)=81.893 E(VDW )=1481.793 E(ELEC)=-21762.137 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=15.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17166.096 grad(E)=0.355 E(BOND)=550.910 E(ANGL)=232.506 | | E(DIHE)=2229.509 E(IMPR)=81.817 E(VDW )=1482.427 E(ELEC)=-21763.283 | | E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=15.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17166.213 grad(E)=0.490 E(BOND)=551.161 E(ANGL)=232.493 | | E(DIHE)=2229.519 E(IMPR)=81.878 E(VDW )=1482.968 E(ELEC)=-21764.246 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=15.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17166.677 grad(E)=0.587 E(BOND)=551.597 E(ANGL)=232.406 | | E(DIHE)=2229.459 E(IMPR)=82.017 E(VDW )=1484.004 E(ELEC)=-21766.171 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=15.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17166.681 grad(E)=0.538 E(BOND)=551.552 E(ANGL)=232.407 | | E(DIHE)=2229.464 E(IMPR)=81.980 E(VDW )=1483.919 E(ELEC)=-21766.015 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=15.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17167.173 grad(E)=0.466 E(BOND)=551.859 E(ANGL)=232.172 | | E(DIHE)=2229.423 E(IMPR)=81.960 E(VDW )=1484.806 E(ELEC)=-21767.428 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=15.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17167.174 grad(E)=0.490 E(BOND)=551.881 E(ANGL)=232.164 | | E(DIHE)=2229.421 E(IMPR)=81.973 E(VDW )=1484.854 E(ELEC)=-21767.504 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=15.609 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17167.653 grad(E)=0.479 E(BOND)=552.025 E(ANGL)=231.776 | | E(DIHE)=2229.451 E(IMPR)=82.038 E(VDW )=1485.479 E(ELEC)=-21768.501 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=15.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17167.667 grad(E)=0.568 E(BOND)=552.076 E(ANGL)=231.709 | | E(DIHE)=2229.458 E(IMPR)=82.097 E(VDW )=1485.610 E(ELEC)=-21768.706 | | E(HARM)=0.000 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=15.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17168.018 grad(E)=0.661 E(BOND)=552.300 E(ANGL)=231.425 | | E(DIHE)=2229.543 E(IMPR)=82.174 E(VDW )=1486.307 E(ELEC)=-21769.909 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=15.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17168.050 grad(E)=0.497 E(BOND)=552.231 E(ANGL)=231.476 | | E(DIHE)=2229.523 E(IMPR)=82.081 E(VDW )=1486.149 E(ELEC)=-21769.641 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=15.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17168.474 grad(E)=0.350 E(BOND)=552.249 E(ANGL)=231.518 | | E(DIHE)=2229.570 E(IMPR)=81.990 E(VDW )=1486.494 E(ELEC)=-21770.447 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=15.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17168.593 grad(E)=0.488 E(BOND)=552.343 E(ANGL)=231.604 | | E(DIHE)=2229.614 E(IMPR)=82.022 E(VDW )=1486.806 E(ELEC)=-21771.155 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=15.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17168.857 grad(E)=0.843 E(BOND)=552.246 E(ANGL)=231.866 | | E(DIHE)=2229.727 E(IMPR)=82.116 E(VDW )=1487.444 E(ELEC)=-21772.490 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=15.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-17168.945 grad(E)=0.539 E(BOND)=552.250 E(ANGL)=231.761 | | E(DIHE)=2229.688 E(IMPR)=81.961 E(VDW )=1487.228 E(ELEC)=-21772.046 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=15.750 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17169.383 grad(E)=0.355 E(BOND)=552.038 E(ANGL)=231.819 | | E(DIHE)=2229.754 E(IMPR)=81.887 E(VDW )=1487.616 E(ELEC)=-21772.764 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=15.776 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17169.411 grad(E)=0.438 E(BOND)=552.001 E(ANGL)=231.857 | | E(DIHE)=2229.777 E(IMPR)=81.922 E(VDW )=1487.746 E(ELEC)=-21772.997 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=15.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17169.816 grad(E)=0.327 E(BOND)=551.724 E(ANGL)=231.712 | | E(DIHE)=2229.807 E(IMPR)=81.950 E(VDW )=1488.021 E(ELEC)=-21773.358 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=15.816 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17169.863 grad(E)=0.436 E(BOND)=551.631 E(ANGL)=231.667 | | E(DIHE)=2229.823 E(IMPR)=82.039 E(VDW )=1488.156 E(ELEC)=-21773.529 | | E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=15.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17170.241 grad(E)=0.553 E(BOND)=551.478 E(ANGL)=231.551 | | E(DIHE)=2229.801 E(IMPR)=82.247 E(VDW )=1488.452 E(ELEC)=-21774.137 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=15.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17170.250 grad(E)=0.475 E(BOND)=551.482 E(ANGL)=231.558 | | E(DIHE)=2229.804 E(IMPR)=82.187 E(VDW )=1488.411 E(ELEC)=-21774.055 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=15.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17170.542 grad(E)=0.569 E(BOND)=551.611 E(ANGL)=231.638 | | E(DIHE)=2229.792 E(IMPR)=82.302 E(VDW )=1488.637 E(ELEC)=-21774.886 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=15.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17170.560 grad(E)=0.446 E(BOND)=551.572 E(ANGL)=231.613 | | E(DIHE)=2229.794 E(IMPR)=82.228 E(VDW )=1488.591 E(ELEC)=-21774.722 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=15.888 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17170.931 grad(E)=0.329 E(BOND)=551.771 E(ANGL)=231.832 | | E(DIHE)=2229.780 E(IMPR)=82.202 E(VDW )=1488.681 E(ELEC)=-21775.565 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=15.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17170.991 grad(E)=0.450 E(BOND)=551.939 E(ANGL)=231.995 | | E(DIHE)=2229.773 E(IMPR)=82.260 E(VDW )=1488.739 E(ELEC)=-21776.070 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=15.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-17171.191 grad(E)=0.764 E(BOND)=552.251 E(ANGL)=232.275 | | E(DIHE)=2229.610 E(IMPR)=82.564 E(VDW )=1488.857 E(ELEC)=-21777.127 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=15.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-17171.271 grad(E)=0.472 E(BOND)=552.119 E(ANGL)=232.162 | | E(DIHE)=2229.666 E(IMPR)=82.351 E(VDW )=1488.813 E(ELEC)=-21776.759 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=15.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17171.627 grad(E)=0.350 E(BOND)=552.164 E(ANGL)=232.208 | | E(DIHE)=2229.602 E(IMPR)=82.346 E(VDW )=1488.865 E(ELEC)=-21777.187 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=15.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17171.655 grad(E)=0.447 E(BOND)=552.208 E(ANGL)=232.243 | | E(DIHE)=2229.579 E(IMPR)=82.396 E(VDW )=1488.886 E(ELEC)=-21777.343 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=15.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17171.948 grad(E)=0.511 E(BOND)=552.139 E(ANGL)=232.284 | | E(DIHE)=2229.669 E(IMPR)=82.286 E(VDW )=1488.999 E(ELEC)=-21777.695 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=15.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17171.954 grad(E)=0.445 E(BOND)=552.141 E(ANGL)=232.274 | | E(DIHE)=2229.658 E(IMPR)=82.271 E(VDW )=1488.985 E(ELEC)=-21777.652 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=15.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17172.305 grad(E)=0.328 E(BOND)=552.051 E(ANGL)=232.307 | | E(DIHE)=2229.653 E(IMPR)=82.221 E(VDW )=1489.087 E(ELEC)=-21777.986 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=15.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17172.318 grad(E)=0.389 E(BOND)=552.050 E(ANGL)=232.326 | | E(DIHE)=2229.652 E(IMPR)=82.243 E(VDW )=1489.112 E(ELEC)=-21778.061 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=15.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-17172.670 grad(E)=0.310 E(BOND)=552.073 E(ANGL)=232.438 | | E(DIHE)=2229.563 E(IMPR)=82.257 E(VDW )=1489.199 E(ELEC)=-21778.548 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=15.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17172.696 grad(E)=0.397 E(BOND)=552.110 E(ANGL)=232.496 | | E(DIHE)=2229.533 E(IMPR)=82.309 E(VDW )=1489.232 E(ELEC)=-21778.720 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=15.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17172.955 grad(E)=0.618 E(BOND)=552.089 E(ANGL)=232.518 | | E(DIHE)=2229.399 E(IMPR)=82.584 E(VDW )=1489.265 E(ELEC)=-21779.132 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=15.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-17172.984 grad(E)=0.461 E(BOND)=552.074 E(ANGL)=232.500 | | E(DIHE)=2229.431 E(IMPR)=82.463 E(VDW )=1489.255 E(ELEC)=-21779.034 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=15.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17173.270 grad(E)=0.391 E(BOND)=551.947 E(ANGL)=232.448 | | E(DIHE)=2229.392 E(IMPR)=82.433 E(VDW )=1489.238 E(ELEC)=-21779.051 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=15.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17173.270 grad(E)=0.389 E(BOND)=551.947 E(ANGL)=232.448 | | E(DIHE)=2229.392 E(IMPR)=82.432 E(VDW )=1489.238 E(ELEC)=-21779.051 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=15.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.016, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.4)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.4)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.3)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.3)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.2)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.2)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 0.000000E+00 (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 79 ========== set-i-atoms 60 LYS HN set-j-atoms 60 LYS HB2 R= 3.715 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.105 E(NOE)= 0.551 ========== spectrum 1 restraint 122 ========== set-i-atoms 96 ILE HN set-j-atoms 96 ILE HB R= 3.536 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.146 E(NOE)= 1.071 ========== spectrum 1 restraint 126 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.487 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.187 E(NOE)= 1.744 ========== spectrum 1 restraint 268 ========== set-i-atoms 83 GLN HB2 set-j-atoms 95 ILE HB R= 5.354 NOE= 0.00 (- 0.00/+ 5.19) Delta= -0.164 E(NOE)= 1.352 ========== spectrum 1 restraint 542 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.478 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.128 E(NOE)= 0.823 ========== spectrum 1 restraint 612 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 4.018 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.128 E(NOE)= 0.824 ========== spectrum 1 restraint 643 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.383 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.153 E(NOE)= 1.176 ========== spectrum 1 restraint 761 ========== set-i-atoms 55 LYS HN set-j-atoms 63 LEU HG R= 5.607 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.107 E(NOE)= 0.573 ========== spectrum 1 restraint 879 ========== set-i-atoms 67 TRP HZ2 set-j-atoms 71 VAL HB R= 4.479 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.159 E(NOE)= 1.264 ========== spectrum 1 restraint 1044 ========== set-i-atoms 33 PRO HD1 set-j-atoms 56 LYS HE1 R= 6.956 NOE= 0.00 (- 0.00/+ 6.82) Delta= -0.136 E(NOE)= 0.921 NOEPRI: RMS diff. = 0.016, #(violat.> 0.1)= 10 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.1)= 10 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 10.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.156368E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.716 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.716493 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 36 N | 36 CA ) 1.407 1.458 -0.051 0.651 250.000 ( 56 C | 57 N ) 1.267 1.329 -0.062 0.952 250.000 ( 89 C | 90 N ) 1.276 1.329 -0.053 0.693 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.185704E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 14 HN | 14 N | 14 CA ) 114.057 119.237 -5.180 0.409 50.000 ( 44 N | 44 CA | 44 C ) 105.044 111.140 -6.096 2.830 250.000 ( 56 CD | 56 CE | 56 HE1 ) 115.436 108.724 6.712 0.686 50.000 ( 56 CD | 56 CE | 56 HE2 ) 103.517 108.724 -5.206 0.413 50.000 ( 63 N | 63 CA | 63 C ) 104.986 111.140 -6.154 2.884 250.000 ( 68 CA | 68 CB | 68 CG ) 119.139 114.059 5.080 1.965 250.000 ( 71 CB | 71 CA | 71 C ) 114.328 109.075 5.253 2.101 250.000 ( 79 N | 79 CA | 79 C ) 107.180 112.500 -5.320 2.156 250.000 ( 83 CA | 83 CB | 83 HB1 ) 101.934 109.283 -7.349 0.823 50.000 ( 83 CA | 83 CB | 83 HB2 ) 116.378 109.283 7.095 0.767 50.000 ( 83 HB1 | 83 CB | 83 HB2 ) 103.563 109.407 -5.845 0.520 50.000 ( 83 HB2 | 83 CB | 83 CG ) 113.799 108.724 5.076 0.392 50.000 ( 89 HN | 89 N | 89 CA ) 114.079 119.237 -5.158 0.405 50.000 ( 89 N | 89 CA | 89 C ) 104.692 111.140 -6.448 3.166 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 14 RMS deviation= 1.081 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.08056 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 14.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 11 CA | 11 C | 12 N | 12 CA ) 174.024 180.000 5.976 1.088 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -171.936 180.000 -8.064 1.981 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 172.912 180.000 7.088 1.530 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -174.798 180.000 -5.202 0.824 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) 174.151 180.000 5.849 1.042 100.000 0 ( 24 CA | 24 C | 25 N | 25 CA ) -172.011 180.000 -7.989 1.944 100.000 0 ( 28 CA | 28 C | 29 N | 29 CA ) 174.817 180.000 5.183 0.818 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 171.994 180.000 8.006 1.953 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 172.030 180.000 7.970 1.935 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -172.625 180.000 -7.375 1.657 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) 173.462 180.000 6.538 1.302 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) 172.723 180.000 7.277 1.613 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -174.925 180.000 -5.075 0.785 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -172.950 180.000 -7.050 1.514 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.810 180.000 5.190 0.820 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -170.207 180.000 -9.793 2.922 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -173.835 180.000 -6.165 1.158 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -173.056 180.000 -6.944 1.469 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 171.943 180.000 8.057 1.977 100.000 0 ( 71 CA | 71 C | 72 N | 72 CA ) 174.823 180.000 5.177 0.817 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 172.607 180.000 7.393 1.665 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 173.522 180.000 6.478 1.278 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 174.849 180.000 5.151 0.808 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) -172.605 180.000 -7.395 1.666 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 168.726 180.000 11.274 3.872 100.000 0 ( 90 CA | 90 C | 91 N | 91 CA ) -173.635 180.000 -6.365 1.234 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 174.763 180.000 5.237 0.835 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 174.929 180.000 5.071 0.783 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) -174.939 180.000 -5.061 0.780 100.000 0 ( 100 CA | 100 C | 101 N | 101 CA ) 171.925 180.000 8.075 1.986 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 30 RMS deviation= 1.527 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.52722 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 30.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4797 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4797 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 170795 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3497.535 grad(E)=2.543 E(BOND)=49.391 E(ANGL)=192.066 | | E(DIHE)=445.878 E(IMPR)=82.432 E(VDW )=-444.597 E(ELEC)=-3843.030 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=15.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4797 ASSFIL: file /u/volkman/at1g16640/9valid/9/refined_input/refined_19.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= 4797 current= 0 HEAP: maximum use= 2442325 current use= 822672 X-PLOR: total CPU time= 876.3300 s X-PLOR: entry time at 09:23:12 28-Dec-04 X-PLOR: exit time at 09:37:49 28-Dec-04