XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 28-Dec-04 09:06:32 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_14.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_14.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_14.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_14.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_14.pdb" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 2672.22 COOR>REMARK E-NOE_restraints: 25.609 COOR>REMARK E-CDIH_restraints: 3.17653 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.989501E-02 COOR>REMARK RMS-CDIH_restraints: 0.601732 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 5 11 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:57:28 created by user: COOR>ATOM 1 HA MET 1 1.379 -0.125 -2.063 1.00 0.00 COOR>ATOM 2 CB MET 1 2.804 1.335 -1.402 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: waterrefine14.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 41.379000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.681000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 11.542000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -33.099000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.809000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -35.336000 X-PLOR>evaluate ($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= 1686(MAXA= 36000) NBOND= 1707(MAXB= 36000) NTHETA= 3067(MAXT= 36000) NGRP= 107(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2334(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 3283(MAXT= 36000) NGRP= 323(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1689(MAXA= 36000) NBOND= 1709(MAXB= 36000) NTHETA= 3068(MAXT= 36000) NGRP= 108(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2337(MAXA= 36000) NBOND= 2141(MAXB= 36000) NTHETA= 3284(MAXT= 36000) NGRP= 324(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1689(MAXA= 36000) NBOND= 1709(MAXB= 36000) NTHETA= 3068(MAXT= 36000) NGRP= 108(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2337(MAXA= 36000) NBOND= 2141(MAXB= 36000) NTHETA= 3284(MAXT= 36000) NGRP= 324(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1689(MAXA= 36000) NBOND= 1709(MAXB= 36000) NTHETA= 3068(MAXT= 36000) NGRP= 108(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2337(MAXA= 36000) NBOND= 2141(MAXB= 36000) NTHETA= 3284(MAXT= 36000) NGRP= 324(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 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= 1836(MAXA= 36000) NBOND= 1807(MAXB= 36000) NTHETA= 3117(MAXT= 36000) NGRP= 157(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2484(MAXA= 36000) NBOND= 2239(MAXB= 36000) NTHETA= 3333(MAXT= 36000) NGRP= 373(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1905(MAXA= 36000) NBOND= 1853(MAXB= 36000) NTHETA= 3140(MAXT= 36000) NGRP= 180(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2553(MAXA= 36000) NBOND= 2285(MAXB= 36000) NTHETA= 3356(MAXT= 36000) NGRP= 396(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1905(MAXA= 36000) NBOND= 1853(MAXB= 36000) NTHETA= 3140(MAXT= 36000) NGRP= 180(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2553(MAXA= 36000) NBOND= 2285(MAXB= 36000) NTHETA= 3356(MAXT= 36000) NGRP= 396(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1911(MAXA= 36000) NBOND= 1857(MAXB= 36000) NTHETA= 3142(MAXT= 36000) NGRP= 182(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2559(MAXA= 36000) NBOND= 2289(MAXB= 36000) NTHETA= 3358(MAXT= 36000) NGRP= 398(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1989(MAXA= 36000) NBOND= 1909(MAXB= 36000) NTHETA= 3168(MAXT= 36000) NGRP= 208(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2637(MAXA= 36000) NBOND= 2341(MAXB= 36000) NTHETA= 3384(MAXT= 36000) NGRP= 424(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2214(MAXA= 36000) NBOND= 2059(MAXB= 36000) NTHETA= 3243(MAXT= 36000) NGRP= 283(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2862(MAXA= 36000) NBOND= 2491(MAXB= 36000) NTHETA= 3459(MAXT= 36000) NGRP= 499(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2214(MAXA= 36000) NBOND= 2059(MAXB= 36000) NTHETA= 3243(MAXT= 36000) NGRP= 283(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2862(MAXA= 36000) NBOND= 2491(MAXB= 36000) NTHETA= 3459(MAXT= 36000) NGRP= 499(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2214(MAXA= 36000) NBOND= 2059(MAXB= 36000) NTHETA= 3243(MAXT= 36000) NGRP= 283(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2862(MAXA= 36000) NBOND= 2491(MAXB= 36000) NTHETA= 3459(MAXT= 36000) NGRP= 499(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2214(MAXA= 36000) NBOND= 2059(MAXB= 36000) NTHETA= 3243(MAXT= 36000) NGRP= 283(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2862(MAXA= 36000) NBOND= 2491(MAXB= 36000) NTHETA= 3459(MAXT= 36000) NGRP= 499(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2214(MAXA= 36000) NBOND= 2059(MAXB= 36000) NTHETA= 3243(MAXT= 36000) NGRP= 283(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2862(MAXA= 36000) NBOND= 2491(MAXB= 36000) NTHETA= 3459(MAXT= 36000) NGRP= 499(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2214(MAXA= 36000) NBOND= 2059(MAXB= 36000) NTHETA= 3243(MAXT= 36000) NGRP= 283(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2862(MAXA= 36000) NBOND= 2491(MAXB= 36000) NTHETA= 3459(MAXT= 36000) NGRP= 499(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2340(MAXA= 36000) NBOND= 2143(MAXB= 36000) NTHETA= 3285(MAXT= 36000) NGRP= 325(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2988(MAXA= 36000) NBOND= 2575(MAXB= 36000) NTHETA= 3501(MAXT= 36000) NGRP= 541(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2538(MAXA= 36000) NBOND= 2275(MAXB= 36000) NTHETA= 3351(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3186(MAXA= 36000) NBOND= 2707(MAXB= 36000) NTHETA= 3567(MAXT= 36000) NGRP= 607(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2577(MAXA= 36000) NBOND= 2301(MAXB= 36000) NTHETA= 3364(MAXT= 36000) NGRP= 404(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3225(MAXA= 36000) NBOND= 2733(MAXB= 36000) NTHETA= 3580(MAXT= 36000) NGRP= 620(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2577(MAXA= 36000) NBOND= 2301(MAXB= 36000) NTHETA= 3364(MAXT= 36000) NGRP= 404(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3225(MAXA= 36000) NBOND= 2733(MAXB= 36000) NTHETA= 3580(MAXT= 36000) NGRP= 620(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2772(MAXA= 36000) NBOND= 2431(MAXB= 36000) NTHETA= 3429(MAXT= 36000) NGRP= 469(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3420(MAXA= 36000) NBOND= 2863(MAXB= 36000) NTHETA= 3645(MAXT= 36000) NGRP= 685(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) 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= 3009(MAXA= 36000) NBOND= 2589(MAXB= 36000) NTHETA= 3508(MAXT= 36000) NGRP= 548(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3657(MAXA= 36000) NBOND= 3021(MAXB= 36000) NTHETA= 3724(MAXT= 36000) NGRP= 764(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3009(MAXA= 36000) NBOND= 2589(MAXB= 36000) NTHETA= 3508(MAXT= 36000) NGRP= 548(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3657(MAXA= 36000) NBOND= 3021(MAXB= 36000) NTHETA= 3724(MAXT= 36000) NGRP= 764(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3129(MAXA= 36000) NBOND= 2669(MAXB= 36000) NTHETA= 3548(MAXT= 36000) NGRP= 588(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3777(MAXA= 36000) NBOND= 3101(MAXB= 36000) NTHETA= 3764(MAXT= 36000) NGRP= 804(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3324(MAXA= 36000) NBOND= 2799(MAXB= 36000) NTHETA= 3613(MAXT= 36000) NGRP= 653(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3972(MAXA= 36000) NBOND= 3231(MAXB= 36000) NTHETA= 3829(MAXT= 36000) NGRP= 869(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3510(MAXA= 36000) NBOND= 2923(MAXB= 36000) NTHETA= 3675(MAXT= 36000) NGRP= 715(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4158(MAXA= 36000) NBOND= 3355(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 931(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3510(MAXA= 36000) NBOND= 2923(MAXB= 36000) NTHETA= 3675(MAXT= 36000) NGRP= 715(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4158(MAXA= 36000) NBOND= 3355(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 931(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3510(MAXA= 36000) NBOND= 2923(MAXB= 36000) NTHETA= 3675(MAXT= 36000) NGRP= 715(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4158(MAXA= 36000) NBOND= 3355(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 931(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3573(MAXA= 36000) NBOND= 2965(MAXB= 36000) NTHETA= 3696(MAXT= 36000) NGRP= 736(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4221(MAXA= 36000) NBOND= 3397(MAXB= 36000) NTHETA= 3912(MAXT= 36000) NGRP= 952(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3573(MAXA= 36000) NBOND= 2965(MAXB= 36000) NTHETA= 3696(MAXT= 36000) NGRP= 736(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4221(MAXA= 36000) NBOND= 3397(MAXB= 36000) NTHETA= 3912(MAXT= 36000) NGRP= 952(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3573(MAXA= 36000) NBOND= 2965(MAXB= 36000) NTHETA= 3696(MAXT= 36000) NGRP= 736(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4221(MAXA= 36000) NBOND= 3397(MAXB= 36000) NTHETA= 3912(MAXT= 36000) NGRP= 952(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3597(MAXA= 36000) NBOND= 2981(MAXB= 36000) NTHETA= 3704(MAXT= 36000) NGRP= 744(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4245(MAXA= 36000) NBOND= 3413(MAXB= 36000) NTHETA= 3920(MAXT= 36000) NGRP= 960(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3699(MAXA= 36000) NBOND= 3049(MAXB= 36000) NTHETA= 3738(MAXT= 36000) NGRP= 778(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4347(MAXA= 36000) NBOND= 3481(MAXB= 36000) NTHETA= 3954(MAXT= 36000) NGRP= 994(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3708(MAXA= 36000) NBOND= 3055(MAXB= 36000) NTHETA= 3741(MAXT= 36000) NGRP= 781(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4356(MAXA= 36000) NBOND= 3487(MAXB= 36000) NTHETA= 3957(MAXT= 36000) NGRP= 997(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3708(MAXA= 36000) NBOND= 3055(MAXB= 36000) NTHETA= 3741(MAXT= 36000) NGRP= 781(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4356(MAXA= 36000) NBOND= 3487(MAXB= 36000) NTHETA= 3957(MAXT= 36000) NGRP= 997(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3894(MAXA= 36000) NBOND= 3179(MAXB= 36000) NTHETA= 3803(MAXT= 36000) NGRP= 843(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4542(MAXA= 36000) NBOND= 3611(MAXB= 36000) NTHETA= 4019(MAXT= 36000) NGRP= 1059(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4071(MAXA= 36000) NBOND= 3297(MAXB= 36000) NTHETA= 3862(MAXT= 36000) NGRP= 902(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4719(MAXA= 36000) NBOND= 3729(MAXB= 36000) NTHETA= 4078(MAXT= 36000) NGRP= 1118(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4197(MAXA= 36000) NBOND= 3381(MAXB= 36000) NTHETA= 3904(MAXT= 36000) NGRP= 944(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4845(MAXA= 36000) NBOND= 3813(MAXB= 36000) NTHETA= 4120(MAXT= 36000) NGRP= 1160(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4197(MAXA= 36000) NBOND= 3381(MAXB= 36000) NTHETA= 3904(MAXT= 36000) NGRP= 944(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4845(MAXA= 36000) NBOND= 3813(MAXB= 36000) NTHETA= 4120(MAXT= 36000) NGRP= 1160(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4329(MAXA= 36000) NBOND= 3469(MAXB= 36000) NTHETA= 3948(MAXT= 36000) NGRP= 988(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4977(MAXA= 36000) NBOND= 3901(MAXB= 36000) NTHETA= 4164(MAXT= 36000) NGRP= 1204(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4563(MAXA= 36000) NBOND= 3625(MAXB= 36000) NTHETA= 4026(MAXT= 36000) NGRP= 1066(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5211(MAXA= 36000) NBOND= 4057(MAXB= 36000) NTHETA= 4242(MAXT= 36000) NGRP= 1282(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4722(MAXA= 36000) NBOND= 3731(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 1119(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5370(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4295(MAXT= 36000) NGRP= 1335(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4722(MAXA= 36000) NBOND= 3731(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 1119(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5370(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4295(MAXT= 36000) NGRP= 1335(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4722(MAXA= 36000) NBOND= 3731(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 1119(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5370(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4295(MAXT= 36000) NGRP= 1335(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5421(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 1352(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5421(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 1352(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5421(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 1352(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5421(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 1352(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5421(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 1352(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5421(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 1352(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5421(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 1352(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5421(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 1352(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4776(MAXA= 36000) NBOND= 3767(MAXB= 36000) NTHETA= 4097(MAXT= 36000) NGRP= 1137(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5424(MAXA= 36000) NBOND= 4199(MAXB= 36000) NTHETA= 4313(MAXT= 36000) NGRP= 1353(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4776(MAXA= 36000) NBOND= 3767(MAXB= 36000) NTHETA= 4097(MAXT= 36000) NGRP= 1137(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5424(MAXA= 36000) NBOND= 4199(MAXB= 36000) NTHETA= 4313(MAXT= 36000) NGRP= 1353(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4776(MAXA= 36000) NBOND= 3767(MAXB= 36000) NTHETA= 4097(MAXT= 36000) NGRP= 1137(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5424(MAXA= 36000) NBOND= 4199(MAXB= 36000) NTHETA= 4313(MAXT= 36000) NGRP= 1353(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4776(MAXA= 36000) NBOND= 3767(MAXB= 36000) NTHETA= 4097(MAXT= 36000) NGRP= 1137(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5424(MAXA= 36000) NBOND= 4199(MAXB= 36000) NTHETA= 4313(MAXT= 36000) NGRP= 1353(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4779(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1138(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5427(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 1354(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4779(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1138(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5427(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 1354(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4779(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1138(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5427(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 1354(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4779(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1138(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5427(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 1354(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4779(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1138(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5427(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 1354(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4779(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1138(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5427(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 1354(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4779(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1138(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= 4779(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1138(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 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 3 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 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 4779 SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN: 2 atoms have been selected out of 4779 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 4779 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4779 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 4779 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4779 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4779 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4779 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3102 atoms have been selected out of 4779 SELRPN: 3102 atoms have been selected out of 4779 SELRPN: 3102 atoms have been selected out of 4779 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4779 SELRPN: 1677 atoms have been selected out of 4779 SELRPN: 1677 atoms have been selected out of 4779 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 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 4779 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9306 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12499 exclusions, 4287 interactions(1-4) and 8212 GB exclusions NBONDS: found 465364 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8583.926 grad(E)=16.420 E(BOND)=204.028 E(ANGL)=278.373 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=878.927 E(ELEC)=-10686.368 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8670.953 grad(E)=15.329 E(BOND)=209.316 E(ANGL)=285.898 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=870.438 E(ELEC)=-10777.719 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8777.410 grad(E)=15.057 E(BOND)=284.541 E(ANGL)=390.944 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=847.119 E(ELEC)=-11041.129 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8920.867 grad(E)=14.267 E(BOND)=394.100 E(ANGL)=324.405 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=827.512 E(ELEC)=-11207.999 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8979.314 grad(E)=14.504 E(BOND)=588.177 E(ANGL)=285.937 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=806.915 E(ELEC)=-11401.458 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9177.062 grad(E)=14.235 E(BOND)=622.075 E(ANGL)=288.093 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=807.420 E(ELEC)=-11635.763 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9311.892 grad(E)=15.501 E(BOND)=893.581 E(ANGL)=306.551 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=822.158 E(ELEC)=-12075.297 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9643.998 grad(E)=17.302 E(BOND)=772.250 E(ANGL)=357.168 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=862.506 E(ELEC)=-12377.036 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9643.998 grad(E)=17.305 E(BOND)=772.252 E(ANGL)=357.263 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=862.535 E(ELEC)=-12377.162 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9985.709 grad(E)=16.036 E(BOND)=763.091 E(ANGL)=351.691 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=911.370 E(ELEC)=-12752.976 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9989.048 grad(E)=15.656 E(BOND)=753.288 E(ANGL)=332.856 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=904.672 E(ELEC)=-12720.978 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10130.214 grad(E)=14.651 E(BOND)=538.505 E(ANGL)=315.737 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=895.259 E(ELEC)=-12620.829 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-10132.830 grad(E)=14.362 E(BOND)=556.734 E(ANGL)=305.946 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=896.181 E(ELEC)=-12632.806 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10201.705 grad(E)=13.961 E(BOND)=473.952 E(ANGL)=288.982 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=892.650 E(ELEC)=-12598.404 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-10216.162 grad(E)=14.210 E(BOND)=432.834 E(ANGL)=293.230 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=890.537 E(ELEC)=-12573.878 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10269.997 grad(E)=14.425 E(BOND)=374.824 E(ANGL)=361.281 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=877.538 E(ELEC)=-12624.754 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10271.768 grad(E)=14.201 E(BOND)=381.863 E(ANGL)=343.008 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=879.306 E(ELEC)=-12617.059 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10358.662 grad(E)=14.066 E(BOND)=338.686 E(ANGL)=336.619 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=871.518 E(ELEC)=-12646.599 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-10432.422 grad(E)=14.741 E(BOND)=335.204 E(ANGL)=333.108 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=864.610 E(ELEC)=-12706.459 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10623.216 grad(E)=14.849 E(BOND)=446.255 E(ANGL)=312.847 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=836.389 E(ELEC)=-12959.821 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10630.755 grad(E)=15.275 E(BOND)=492.139 E(ANGL)=324.657 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=832.868 E(ELEC)=-13021.534 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465601 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10645.277 grad(E)=16.037 E(BOND)=844.408 E(ANGL)=361.529 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=800.692 E(ELEC)=-13393.021 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-10735.866 grad(E)=13.995 E(BOND)=634.058 E(ANGL)=292.459 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=812.853 E(ELEC)=-13216.351 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10771.164 grad(E)=13.859 E(BOND)=585.079 E(ANGL)=290.629 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=809.939 E(ELEC)=-13197.926 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-10801.290 grad(E)=14.144 E(BOND)=517.546 E(ANGL)=295.432 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=804.529 E(ELEC)=-13159.912 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10845.214 grad(E)=14.647 E(BOND)=472.283 E(ANGL)=338.834 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=810.249 E(ELEC)=-13207.695 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-10851.229 grad(E)=14.173 E(BOND)=480.142 E(ANGL)=314.711 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=808.366 E(ELEC)=-13195.563 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10913.458 grad(E)=14.217 E(BOND)=456.721 E(ANGL)=328.494 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=822.113 E(ELEC)=-13261.900 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-10923.050 grad(E)=14.567 E(BOND)=459.942 E(ANGL)=345.622 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=833.203 E(ELEC)=-13302.931 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-10978.954 grad(E)=14.175 E(BOND)=429.030 E(ANGL)=302.367 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=845.737 E(ELEC)=-13297.203 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-10981.052 grad(E)=13.982 E(BOND)=432.022 E(ANGL)=300.419 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=843.506 E(ELEC)=-13298.113 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11020.857 grad(E)=13.849 E(BOND)=440.498 E(ANGL)=296.245 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=847.753 E(ELEC)=-13346.468 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-11076.579 grad(E)=14.431 E(BOND)=519.727 E(ANGL)=317.585 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=868.361 E(ELEC)=-13523.367 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-11105.545 grad(E)=15.160 E(BOND)=680.999 E(ANGL)=336.753 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=901.505 E(ELEC)=-13765.916 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-11136.493 grad(E)=14.160 E(BOND)=595.068 E(ANGL)=307.056 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=884.988 E(ELEC)=-13664.720 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11199.223 grad(E)=13.969 E(BOND)=524.757 E(ANGL)=295.415 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=896.311 E(ELEC)=-13656.820 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-11210.899 grad(E)=14.357 E(BOND)=493.090 E(ANGL)=302.133 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=904.432 E(ELEC)=-13651.668 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465994 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-11279.072 grad(E)=14.102 E(BOND)=467.747 E(ANGL)=314.017 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=932.866 E(ELEC)=-13734.817 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-11280.601 grad(E)=13.963 E(BOND)=466.723 E(ANGL)=306.949 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=928.833 E(ELEC)=-13724.221 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-11321.690 grad(E)=13.836 E(BOND)=424.330 E(ANGL)=309.105 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=926.300 E(ELEC)=-13722.539 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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 | ------------------------------------------------------------------------------- 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 4779 X-PLOR> vector do (refx=x) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (refy=y) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (refz=z) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1883 atoms have been selected out of 4779 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4779 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4779 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4779 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4779 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4779 SELRPN: 0 atoms have been selected out of 4779 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14337 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12499 exclusions, 4287 interactions(1-4) and 8212 GB exclusions NBONDS: found 466013 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 =-11321.690 grad(E)=13.836 E(BOND)=424.330 E(ANGL)=309.105 | | E(DIHE)=691.099 E(IMPR)=21.230 E(VDW )=926.300 E(ELEC)=-13722.539 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=25.609 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11335.362 grad(E)=13.508 E(BOND)=414.725 E(ANGL)=307.546 | | E(DIHE)=691.059 E(IMPR)=21.249 E(VDW )=924.503 E(ELEC)=-13723.141 | | E(HARM)=0.001 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=25.551 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11443.573 grad(E)=10.648 E(BOND)=341.444 E(ANGL)=294.806 | | E(DIHE)=690.695 E(IMPR)=21.451 E(VDW )=908.602 E(ELEC)=-13728.552 | | E(HARM)=0.062 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=25.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11611.838 grad(E)=6.407 E(BOND)=273.451 E(ANGL)=268.085 | | E(DIHE)=689.424 E(IMPR)=22.535 E(VDW )=855.834 E(ELEC)=-13747.743 | | E(HARM)=1.092 E(CDIH)=2.238 E(NCS )=0.000 E(NOE )=23.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11716.403 grad(E)=4.884 E(BOND)=264.850 E(ANGL)=246.505 | | E(DIHE)=688.361 E(IMPR)=23.723 E(VDW )=810.581 E(ELEC)=-13774.786 | | E(HARM)=1.671 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=20.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-11809.147 grad(E)=7.052 E(BOND)=339.442 E(ANGL)=221.037 | | E(DIHE)=686.150 E(IMPR)=27.175 E(VDW )=727.142 E(ELEC)=-13833.006 | | E(HARM)=4.416 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=16.151 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-11991.742 grad(E)=5.799 E(BOND)=354.706 E(ANGL)=187.501 | | E(DIHE)=683.349 E(IMPR)=78.504 E(VDW )=619.908 E(ELEC)=-13941.999 | | E(HARM)=12.787 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=9.119 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-11993.308 grad(E)=6.956 E(BOND)=383.345 E(ANGL)=190.542 | | E(DIHE)=682.831 E(IMPR)=82.692 E(VDW )=602.782 E(ELEC)=-13963.977 | | E(HARM)=15.279 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=8.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0007 ----------------------- | Etotal =-12072.768 grad(E)=9.125 E(BOND)=439.004 E(ANGL)=237.545 | | E(DIHE)=678.335 E(IMPR)=88.405 E(VDW )=513.644 E(ELEC)=-14080.277 | | E(HARM)=36.791 E(CDIH)=9.862 E(NCS )=0.000 E(NOE )=3.923 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0003 ----------------------- | Etotal =-12121.285 grad(E)=5.457 E(BOND)=360.626 E(ANGL)=207.448 | | E(DIHE)=679.957 E(IMPR)=85.467 E(VDW )=542.394 E(ELEC)=-14036.359 | | E(HARM)=27.172 E(CDIH)=7.012 E(NCS )=0.000 E(NOE )=4.998 | | 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= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-12219.457 grad(E)=4.131 E(BOND)=315.333 E(ANGL)=207.937 | | E(DIHE)=678.210 E(IMPR)=84.671 E(VDW )=517.152 E(ELEC)=-14067.179 | | E(HARM)=35.733 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=4.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-12221.106 grad(E)=4.687 E(BOND)=318.912 E(ANGL)=209.541 | | E(DIHE)=677.966 E(IMPR)=84.823 E(VDW )=513.790 E(ELEC)=-14071.689 | | E(HARM)=37.176 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=4.002 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-12310.152 grad(E)=3.589 E(BOND)=285.120 E(ANGL)=213.588 | | E(DIHE)=676.916 E(IMPR)=81.913 E(VDW )=495.899 E(ELEC)=-14119.125 | | E(HARM)=48.644 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=3.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-12313.844 grad(E)=4.344 E(BOND)=289.997 E(ANGL)=217.598 | | E(DIHE)=676.683 E(IMPR)=81.807 E(VDW )=492.081 E(ELEC)=-14130.877 | | E(HARM)=51.954 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=3.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-12388.866 grad(E)=4.431 E(BOND)=280.215 E(ANGL)=212.909 | | E(DIHE)=675.577 E(IMPR)=85.800 E(VDW )=473.496 E(ELEC)=-14188.982 | | E(HARM)=66.902 E(CDIH)=1.288 E(NCS )=0.000 E(NOE )=3.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12389.051 grad(E)=4.220 E(BOND)=278.012 E(ANGL)=212.438 | | E(DIHE)=675.625 E(IMPR)=85.510 E(VDW )=474.276 E(ELEC)=-14186.249 | | E(HARM)=66.112 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=3.909 | | 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= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-12459.794 grad(E)=3.662 E(BOND)=274.910 E(ANGL)=200.735 | | E(DIHE)=674.771 E(IMPR)=84.722 E(VDW )=463.633 E(ELEC)=-14242.417 | | E(HARM)=77.238 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=4.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12459.794 grad(E)=3.669 E(BOND)=274.995 E(ANGL)=200.740 | | E(DIHE)=674.770 E(IMPR)=84.723 E(VDW )=463.617 E(ELEC)=-14242.518 | | E(HARM)=77.261 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=4.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12518.805 grad(E)=3.276 E(BOND)=281.912 E(ANGL)=196.680 | | E(DIHE)=674.351 E(IMPR)=86.517 E(VDW )=459.617 E(ELEC)=-14314.237 | | E(HARM)=88.634 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=5.122 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-12519.353 grad(E)=3.605 E(BOND)=286.692 E(ANGL)=197.459 | | E(DIHE)=674.316 E(IMPR)=86.776 E(VDW )=459.332 E(ELEC)=-14321.848 | | E(HARM)=89.974 E(CDIH)=2.747 E(NCS )=0.000 E(NOE )=5.198 | | 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= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12572.662 grad(E)=3.694 E(BOND)=298.896 E(ANGL)=197.674 | | E(DIHE)=672.954 E(IMPR)=88.970 E(VDW )=456.136 E(ELEC)=-14402.269 | | E(HARM)=105.923 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=6.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12572.910 grad(E)=3.452 E(BOND)=295.491 E(ANGL)=196.955 | | E(DIHE)=673.037 E(IMPR)=88.797 E(VDW )=456.237 E(ELEC)=-14397.141 | | E(HARM)=104.807 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=6.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-12623.852 grad(E)=3.403 E(BOND)=310.471 E(ANGL)=188.635 | | E(DIHE)=671.493 E(IMPR)=88.345 E(VDW )=455.933 E(ELEC)=-14467.813 | | E(HARM)=119.085 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=7.387 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12623.908 grad(E)=3.518 E(BOND)=312.227 E(ANGL)=188.657 | | E(DIHE)=671.442 E(IMPR)=88.347 E(VDW )=455.971 E(ELEC)=-14470.243 | | E(HARM)=119.623 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=7.436 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12677.115 grad(E)=3.511 E(BOND)=321.168 E(ANGL)=191.063 | | E(DIHE)=669.746 E(IMPR)=90.881 E(VDW )=455.879 E(ELEC)=-14556.895 | | E(HARM)=139.651 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=8.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12677.181 grad(E)=3.636 E(BOND)=322.772 E(ANGL)=191.541 | | E(DIHE)=669.687 E(IMPR)=90.989 E(VDW )=455.937 E(ELEC)=-14560.066 | | E(HARM)=140.448 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=8.868 | | 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12726.664 grad(E)=3.467 E(BOND)=318.490 E(ANGL)=192.642 | | E(DIHE)=667.863 E(IMPR)=91.431 E(VDW )=455.909 E(ELEC)=-14629.212 | | E(HARM)=164.221 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=10.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12726.868 grad(E)=3.261 E(BOND)=316.554 E(ANGL)=191.925 | | E(DIHE)=667.966 E(IMPR)=91.373 E(VDW )=455.807 E(ELEC)=-14625.061 | | E(HARM)=162.685 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=10.147 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-12769.093 grad(E)=2.956 E(BOND)=298.180 E(ANGL)=194.561 | | E(DIHE)=666.527 E(IMPR)=89.656 E(VDW )=457.595 E(ELEC)=-14666.652 | | E(HARM)=179.064 E(CDIH)=1.247 E(NCS )=0.000 E(NOE )=10.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12769.156 grad(E)=3.071 E(BOND)=298.655 E(ANGL)=194.944 | | E(DIHE)=666.473 E(IMPR)=89.604 E(VDW )=457.705 E(ELEC)=-14668.317 | | E(HARM)=179.765 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=10.757 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12806.865 grad(E)=3.008 E(BOND)=283.519 E(ANGL)=199.693 | | E(DIHE)=665.548 E(IMPR)=87.729 E(VDW )=464.096 E(ELEC)=-14713.060 | | E(HARM)=194.282 E(CDIH)=0.525 E(NCS )=0.000 E(NOE )=10.803 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-12806.874 grad(E)=3.053 E(BOND)=283.718 E(ANGL)=199.849 | | E(DIHE)=665.534 E(IMPR)=87.706 E(VDW )=464.203 E(ELEC)=-14713.734 | | E(HARM)=194.515 E(CDIH)=0.528 E(NCS )=0.000 E(NOE )=10.806 | | 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= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-12849.009 grad(E)=2.729 E(BOND)=272.680 E(ANGL)=196.133 | | E(DIHE)=664.508 E(IMPR)=84.429 E(VDW )=470.435 E(ELEC)=-14757.711 | | E(HARM)=208.541 E(CDIH)=1.384 E(NCS )=0.000 E(NOE )=10.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-12849.733 grad(E)=3.108 E(BOND)=274.920 E(ANGL)=196.766 | | E(DIHE)=664.362 E(IMPR)=84.008 E(VDW )=471.494 E(ELEC)=-14764.300 | | E(HARM)=210.822 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=10.580 | | 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= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-12889.417 grad(E)=3.274 E(BOND)=290.455 E(ANGL)=201.700 | | E(DIHE)=662.633 E(IMPR)=81.502 E(VDW )=474.450 E(ELEC)=-14841.753 | | E(HARM)=229.877 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=10.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12889.651 grad(E)=3.033 E(BOND)=287.106 E(ANGL)=200.759 | | E(DIHE)=662.752 E(IMPR)=81.650 E(VDW )=474.173 E(ELEC)=-14836.225 | | E(HARM)=228.417 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=10.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12927.687 grad(E)=2.792 E(BOND)=311.133 E(ANGL)=209.882 | | E(DIHE)=661.486 E(IMPR)=79.460 E(VDW )=476.266 E(ELEC)=-14924.070 | | E(HARM)=247.244 E(CDIH)=1.382 E(NCS )=0.000 E(NOE )=9.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12927.687 grad(E)=2.796 E(BOND)=311.198 E(ANGL)=209.902 | | E(DIHE)=661.484 E(IMPR)=79.458 E(VDW )=476.270 E(ELEC)=-14924.180 | | E(HARM)=247.269 E(CDIH)=1.382 E(NCS )=0.000 E(NOE )=9.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-12963.187 grad(E)=2.669 E(BOND)=323.227 E(ANGL)=210.947 | | E(DIHE)=660.259 E(IMPR)=78.742 E(VDW )=478.960 E(ELEC)=-14990.093 | | E(HARM)=264.873 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=8.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-12963.513 grad(E)=2.939 E(BOND)=327.065 E(ANGL)=211.651 | | E(DIHE)=660.134 E(IMPR)=78.702 E(VDW )=479.328 E(ELEC)=-14997.082 | | E(HARM)=266.848 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=8.788 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14337 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13230.361 grad(E)=3.016 E(BOND)=327.065 E(ANGL)=211.651 | | E(DIHE)=660.134 E(IMPR)=78.702 E(VDW )=479.328 E(ELEC)=-14997.082 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=8.788 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13239.092 grad(E)=2.309 E(BOND)=319.641 E(ANGL)=210.599 | | E(DIHE)=660.097 E(IMPR)=78.904 E(VDW )=479.207 E(ELEC)=-14997.220 | | E(HARM)=0.005 E(CDIH)=0.936 E(NCS )=0.000 E(NOE )=8.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13250.045 grad(E)=2.049 E(BOND)=310.716 E(ANGL)=209.119 | | E(DIHE)=659.994 E(IMPR)=79.514 E(VDW )=478.889 E(ELEC)=-14997.628 | | E(HARM)=0.083 E(CDIH)=0.674 E(NCS )=0.000 E(NOE )=8.595 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13264.363 grad(E)=1.524 E(BOND)=296.980 E(ANGL)=204.434 | | E(DIHE)=659.928 E(IMPR)=80.219 E(VDW )=479.536 E(ELEC)=-14994.781 | | E(HARM)=0.175 E(CDIH)=0.672 E(NCS )=0.000 E(NOE )=8.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13271.505 grad(E)=2.269 E(BOND)=287.782 E(ANGL)=200.231 | | E(DIHE)=659.850 E(IMPR)=81.246 E(VDW )=480.546 E(ELEC)=-14990.917 | | E(HARM)=0.437 E(CDIH)=0.990 E(NCS )=0.000 E(NOE )=8.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13295.374 grad(E)=2.276 E(BOND)=271.429 E(ANGL)=195.662 | | E(DIHE)=659.898 E(IMPR)=83.567 E(VDW )=482.809 E(ELEC)=-14999.350 | | E(HARM)=1.332 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=8.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13295.679 grad(E)=2.546 E(BOND)=271.232 E(ANGL)=195.756 | | E(DIHE)=659.908 E(IMPR)=83.887 E(VDW )=483.143 E(ELEC)=-15000.423 | | E(HARM)=1.495 E(CDIH)=1.201 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= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13322.771 grad(E)=2.240 E(BOND)=272.318 E(ANGL)=200.422 | | E(DIHE)=659.381 E(IMPR)=86.968 E(VDW )=483.160 E(ELEC)=-15037.857 | | E(HARM)=3.481 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=8.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13323.156 grad(E)=2.516 E(BOND)=274.599 E(ANGL)=201.901 | | E(DIHE)=659.316 E(IMPR)=87.428 E(VDW )=483.245 E(ELEC)=-15042.889 | | E(HARM)=3.832 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=8.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13349.717 grad(E)=2.483 E(BOND)=291.123 E(ANGL)=207.163 | | E(DIHE)=658.556 E(IMPR)=90.815 E(VDW )=484.674 E(ELEC)=-15098.622 | | E(HARM)=7.418 E(CDIH)=1.161 E(NCS )=0.000 E(NOE )=7.995 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13349.718 grad(E)=2.466 E(BOND)=290.882 E(ANGL)=207.094 | | E(DIHE)=658.561 E(IMPR)=90.789 E(VDW )=484.660 E(ELEC)=-15098.247 | | E(HARM)=7.388 E(CDIH)=1.160 E(NCS )=0.000 E(NOE )=7.995 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13374.288 grad(E)=2.596 E(BOND)=311.679 E(ANGL)=211.461 | | E(DIHE)=658.076 E(IMPR)=93.653 E(VDW )=489.775 E(ELEC)=-15160.041 | | E(HARM)=12.150 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=7.886 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-13374.328 grad(E)=2.494 E(BOND)=310.107 E(ANGL)=211.127 | | E(DIHE)=658.094 E(IMPR)=93.533 E(VDW )=489.555 E(ELEC)=-15157.629 | | E(HARM)=11.935 E(CDIH)=1.062 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13401.072 grad(E)=2.330 E(BOND)=325.617 E(ANGL)=217.803 | | E(DIHE)=657.193 E(IMPR)=95.326 E(VDW )=495.295 E(ELEC)=-15219.093 | | E(HARM)=17.892 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=7.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13401.278 grad(E)=2.540 E(BOND)=328.865 E(ANGL)=218.867 | | E(DIHE)=657.108 E(IMPR)=95.514 E(VDW )=495.903 E(ELEC)=-15225.011 | | E(HARM)=18.550 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=7.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13430.767 grad(E)=2.489 E(BOND)=329.714 E(ANGL)=223.312 | | E(DIHE)=656.149 E(IMPR)=96.197 E(VDW )=501.693 E(ELEC)=-15273.424 | | E(HARM)=26.838 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=7.395 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-13431.049 grad(E)=2.744 E(BOND)=331.890 E(ANGL)=224.373 | | E(DIHE)=656.048 E(IMPR)=96.288 E(VDW )=502.400 E(ELEC)=-15278.690 | | E(HARM)=27.862 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=7.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13465.803 grad(E)=2.512 E(BOND)=319.863 E(ANGL)=230.854 | | E(DIHE)=655.240 E(IMPR)=96.219 E(VDW )=508.357 E(ELEC)=-15324.480 | | E(HARM)=39.389 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=7.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-13466.762 grad(E)=2.962 E(BOND)=321.710 E(ANGL)=233.267 | | E(DIHE)=655.086 E(IMPR)=96.245 E(VDW )=509.734 E(ELEC)=-15333.604 | | E(HARM)=41.982 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=7.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13504.113 grad(E)=2.844 E(BOND)=307.283 E(ANGL)=242.332 | | E(DIHE)=653.482 E(IMPR)=95.464 E(VDW )=518.896 E(ELEC)=-15390.484 | | E(HARM)=59.823 E(CDIH)=2.031 E(NCS )=0.000 E(NOE )=7.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13504.181 grad(E)=2.966 E(BOND)=307.790 E(ANGL)=243.004 | | E(DIHE)=653.413 E(IMPR)=95.443 E(VDW )=519.363 E(ELEC)=-15393.040 | | E(HARM)=60.710 E(CDIH)=2.071 E(NCS )=0.000 E(NOE )=7.064 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13541.995 grad(E)=2.915 E(BOND)=292.047 E(ANGL)=240.434 | | E(DIHE)=651.775 E(IMPR)=94.645 E(VDW )=533.690 E(ELEC)=-15445.734 | | E(HARM)=82.845 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=7.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13542.001 grad(E)=2.951 E(BOND)=292.191 E(ANGL)=240.476 | | E(DIHE)=651.755 E(IMPR)=94.640 E(VDW )=533.889 E(ELEC)=-15446.413 | | E(HARM)=83.154 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=7.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13579.202 grad(E)=3.009 E(BOND)=291.592 E(ANGL)=232.049 | | E(DIHE)=650.521 E(IMPR)=93.720 E(VDW )=553.301 E(ELEC)=-15516.426 | | E(HARM)=108.384 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=6.832 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13579.204 grad(E)=2.988 E(BOND)=291.403 E(ANGL)=232.066 | | E(DIHE)=650.529 E(IMPR)=93.724 E(VDW )=553.156 E(ELEC)=-15515.930 | | E(HARM)=108.192 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=6.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13615.950 grad(E)=2.773 E(BOND)=306.940 E(ANGL)=228.123 | | E(DIHE)=649.392 E(IMPR)=92.765 E(VDW )=571.969 E(ELEC)=-15608.940 | | E(HARM)=136.271 E(CDIH)=1.087 E(NCS )=0.000 E(NOE )=6.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13615.957 grad(E)=2.736 E(BOND)=306.394 E(ANGL)=228.075 | | E(DIHE)=649.406 E(IMPR)=92.771 E(VDW )=571.708 E(ELEC)=-15607.714 | | E(HARM)=135.875 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=6.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13641.960 grad(E)=2.820 E(BOND)=326.857 E(ANGL)=223.550 | | E(DIHE)=648.542 E(IMPR)=92.504 E(VDW )=584.185 E(ELEC)=-15684.974 | | E(HARM)=160.288 E(CDIH)=0.959 E(NCS )=0.000 E(NOE )=6.129 | | 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= -0.0001 ----------------------- | Etotal =-13642.583 grad(E)=2.419 E(BOND)=320.988 E(ANGL)=223.521 | | E(DIHE)=648.650 E(IMPR)=92.504 E(VDW )=582.437 E(ELEC)=-15674.661 | | E(HARM)=156.879 E(CDIH)=0.936 E(NCS )=0.000 E(NOE )=6.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13665.734 grad(E)=2.000 E(BOND)=333.442 E(ANGL)=220.321 | | E(DIHE)=648.393 E(IMPR)=91.769 E(VDW )=588.828 E(ELEC)=-15728.944 | | E(HARM)=173.115 E(CDIH)=1.187 E(NCS )=0.000 E(NOE )=6.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-13666.008 grad(E)=2.223 E(BOND)=336.873 E(ANGL)=220.312 | | E(DIHE)=648.366 E(IMPR)=91.703 E(VDW )=589.661 E(ELEC)=-15735.532 | | E(HARM)=175.169 E(CDIH)=1.282 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 | ------------------------------------------------------------------------------- NBONDS: found 466926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13688.709 grad(E)=2.196 E(BOND)=338.271 E(ANGL)=222.175 | | E(DIHE)=647.991 E(IMPR)=90.890 E(VDW )=595.732 E(ELEC)=-15782.023 | | E(HARM)=190.220 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=6.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13689.222 grad(E)=2.550 E(BOND)=341.032 E(ANGL)=223.148 | | E(DIHE)=647.931 E(IMPR)=90.791 E(VDW )=596.898 E(ELEC)=-15790.185 | | E(HARM)=192.980 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=6.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13715.783 grad(E)=2.040 E(BOND)=321.049 E(ANGL)=226.666 | | E(DIHE)=647.206 E(IMPR)=90.273 E(VDW )=605.958 E(ELEC)=-15827.001 | | E(HARM)=210.925 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=6.924 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-13716.324 grad(E)=2.333 E(BOND)=320.303 E(ANGL)=228.085 | | E(DIHE)=647.093 E(IMPR)=90.258 E(VDW )=607.613 E(ELEC)=-15833.117 | | E(HARM)=214.056 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=7.013 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13733.065 grad(E)=2.409 E(BOND)=303.181 E(ANGL)=233.804 | | E(DIHE)=646.683 E(IMPR)=90.448 E(VDW )=618.041 E(ELEC)=-15866.104 | | E(HARM)=231.280 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=7.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-13734.298 grad(E)=1.851 E(BOND)=303.179 E(ANGL)=231.882 | | E(DIHE)=646.764 E(IMPR)=90.351 E(VDW )=615.731 E(ELEC)=-15859.227 | | E(HARM)=227.563 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=7.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13748.607 grad(E)=1.614 E(BOND)=302.519 E(ANGL)=236.008 | | E(DIHE)=646.266 E(IMPR)=90.557 E(VDW )=617.981 E(ELEC)=-15885.882 | | E(HARM)=234.911 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=7.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-13749.682 grad(E)=2.089 E(BOND)=305.424 E(ANGL)=238.055 | | E(DIHE)=646.092 E(IMPR)=90.675 E(VDW )=618.895 E(ELEC)=-15895.500 | | E(HARM)=237.664 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=7.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-13769.125 grad(E)=1.647 E(BOND)=311.145 E(ANGL)=240.152 | | E(DIHE)=644.923 E(IMPR)=91.514 E(VDW )=618.670 E(ELEC)=-15931.715 | | E(HARM)=246.975 E(CDIH)=1.079 E(NCS )=0.000 E(NOE )=8.131 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4779 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4779 atoms have been selected out of 4779 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1883 atoms have been selected out of 4779 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 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= 14337 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.84285 -8.80055 -17.09741 velocity [A/ps] : 0.00342 -0.00828 -0.01296 ang. mom. [amu A/ps] :-152585.39685 -70351.64295 46827.68458 kin. ener. [Kcal/mol] : 0.07086 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.84285 -8.80055 -17.09741 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)=-12616.136 E(kin)=1399.964 temperature=98.276 | | Etotal =-14016.100 grad(E)=1.747 E(BOND)=311.145 E(ANGL)=240.152 | | E(DIHE)=644.923 E(IMPR)=91.514 E(VDW )=618.670 E(ELEC)=-15931.715 | | E(HARM)=0.000 E(CDIH)=1.079 E(NCS )=0.000 E(NOE )=8.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11278.233 E(kin)=1247.115 temperature=87.546 | | Etotal =-12525.348 grad(E)=16.184 E(BOND)=763.148 E(ANGL)=556.904 | | E(DIHE)=645.919 E(IMPR)=111.811 E(VDW )=572.943 E(ELEC)=-15664.913 | | E(HARM)=475.841 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=11.639 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11779.207 E(kin)=1208.233 temperature=84.817 | | Etotal =-12987.440 grad(E)=13.328 E(BOND)=595.291 E(ANGL)=463.388 | | E(DIHE)=644.517 E(IMPR)=105.987 E(VDW )=652.160 E(ELEC)=-15815.469 | | E(HARM)=354.704 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=9.315 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=420.455 E(kin)=145.287 temperature=10.199 | | Etotal =340.774 grad(E)=2.280 E(BOND)=81.479 E(ANGL)=69.837 | | E(DIHE)=1.461 E(IMPR)=7.208 E(VDW )=43.082 E(ELEC)=97.829 | | E(HARM)=160.774 E(CDIH)=1.022 E(NCS )=0.000 E(NOE )=0.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11461.166 E(kin)=1456.397 temperature=102.238 | | Etotal =-12917.563 grad(E)=15.403 E(BOND)=599.764 E(ANGL)=535.569 | | E(DIHE)=641.828 E(IMPR)=111.073 E(VDW )=671.508 E(ELEC)=-15913.155 | | E(HARM)=424.250 E(CDIH)=1.760 E(NCS )=0.000 E(NOE )=9.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11325.764 E(kin)=1462.274 temperature=102.650 | | Etotal =-12788.038 grad(E)=14.600 E(BOND)=636.279 E(ANGL)=512.539 | | E(DIHE)=644.865 E(IMPR)=114.618 E(VDW )=626.728 E(ELEC)=-15816.478 | | E(HARM)=480.441 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=10.208 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.850 E(kin)=102.752 temperature=7.213 | | Etotal =125.325 grad(E)=1.499 E(BOND)=73.682 E(ANGL)=49.834 | | E(DIHE)=1.409 E(IMPR)=3.826 E(VDW )=27.613 E(ELEC)=77.545 | | E(HARM)=31.042 E(CDIH)=0.891 E(NCS )=0.000 E(NOE )=1.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11552.486 E(kin)=1335.253 temperature=93.734 | | Etotal =-12887.739 grad(E)=13.964 E(BOND)=615.785 E(ANGL)=487.964 | | E(DIHE)=644.691 E(IMPR)=110.303 E(VDW )=639.444 E(ELEC)=-15815.974 | | E(HARM)=417.573 E(CDIH)=2.714 E(NCS )=0.000 E(NOE )=9.762 | | E(COUP)=0.000 E(CARB)=0.000 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)=376.522 E(kin)=178.794 temperature=12.551 | | Etotal =275.421 grad(E)=2.032 E(BOND)=80.336 E(ANGL)=65.454 | | E(DIHE)=1.446 E(IMPR)=7.205 E(VDW )=38.353 E(ELEC)=88.273 | | E(HARM)=131.751 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=1.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11502.492 E(kin)=1484.615 temperature=104.219 | | Etotal =-12987.107 grad(E)=13.268 E(BOND)=594.936 E(ANGL)=453.058 | | E(DIHE)=644.512 E(IMPR)=112.834 E(VDW )=622.947 E(ELEC)=-15866.516 | | E(HARM)=438.713 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=8.970 | | 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)=-11500.217 E(kin)=1432.104 temperature=100.533 | | Etotal =-12932.321 grad(E)=14.079 E(BOND)=618.603 E(ANGL)=489.528 | | E(DIHE)=643.407 E(IMPR)=109.451 E(VDW )=662.417 E(ELEC)=-15885.683 | | E(HARM)=415.722 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=11.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.952 E(kin)=81.957 temperature=5.753 | | Etotal =78.667 grad(E)=1.292 E(BOND)=60.426 E(ANGL)=34.602 | | E(DIHE)=1.243 E(IMPR)=2.039 E(VDW )=17.179 E(ELEC)=23.980 | | E(HARM)=13.823 E(CDIH)=0.828 E(NCS )=0.000 E(NOE )=1.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11535.063 E(kin)=1367.537 temperature=96.000 | | Etotal =-12902.600 grad(E)=14.002 E(BOND)=616.724 E(ANGL)=488.485 | | E(DIHE)=644.263 E(IMPR)=110.019 E(VDW )=647.102 E(ELEC)=-15839.210 | | E(HARM)=416.956 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=10.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=308.570 E(kin)=160.109 temperature=11.240 | | Etotal =230.382 grad(E)=1.820 E(BOND)=74.307 E(ANGL)=57.060 | | E(DIHE)=1.508 E(IMPR)=6.013 E(VDW )=34.587 E(ELEC)=80.413 | | E(HARM)=107.874 E(CDIH)=0.925 E(NCS )=0.000 E(NOE )=1.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11562.188 E(kin)=1379.392 temperature=96.832 | | Etotal =-12941.580 grad(E)=14.313 E(BOND)=642.876 E(ANGL)=496.569 | | E(DIHE)=641.811 E(IMPR)=107.133 E(VDW )=645.471 E(ELEC)=-15904.716 | | E(HARM)=416.036 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=10.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11536.139 E(kin)=1433.464 temperature=100.628 | | Etotal =-12969.603 grad(E)=14.029 E(BOND)=606.609 E(ANGL)=486.605 | | E(DIHE)=641.229 E(IMPR)=113.799 E(VDW )=619.970 E(ELEC)=-15873.178 | | E(HARM)=423.106 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=9.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.354 E(kin)=58.598 temperature=4.114 | | Etotal =55.609 grad(E)=0.754 E(BOND)=50.973 E(ANGL)=21.964 | | E(DIHE)=2.295 E(IMPR)=2.833 E(VDW )=17.546 E(ELEC)=30.959 | | E(HARM)=5.492 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=0.785 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11535.332 E(kin)=1384.019 temperature=97.157 | | Etotal =-12919.350 grad(E)=14.009 E(BOND)=614.195 E(ANGL)=488.015 | | E(DIHE)=643.504 E(IMPR)=110.964 E(VDW )=640.319 E(ELEC)=-15847.702 | | E(HARM)=418.493 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=10.110 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=267.326 E(kin)=144.567 temperature=10.148 | | Etotal =203.523 grad(E)=1.621 E(BOND)=69.353 E(ANGL)=50.627 | | E(DIHE)=2.179 E(IMPR)=5.640 E(VDW )=33.350 E(ELEC)=72.840 | | E(HARM)=93.499 E(CDIH)=0.899 E(NCS )=0.000 E(NOE )=1.276 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.84437 -8.79814 -17.09787 velocity [A/ps] : -0.01507 0.01044 0.01214 ang. mom. [amu A/ps] : -14669.01697 -74297.91281-128566.38913 kin. ener. [Kcal/mol] : 0.13798 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: 4779 atoms have been selected out of 4779 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4779 atoms have been selected out of 4779 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1883 atoms have been selected out of 4779 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 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= 14337 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.84437 -8.79814 -17.09787 velocity [A/ps] : 0.03234 0.01335 0.01313 ang. mom. [amu A/ps] : -72531.97623 31984.13949 112847.03024 kin. ener. [Kcal/mol] : 0.39869 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.84437 -8.79814 -17.09787 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)=-10485.319 E(kin)=2872.297 temperature=201.633 | | Etotal =-13357.616 grad(E)=14.041 E(BOND)=642.876 E(ANGL)=496.569 | | E(DIHE)=641.811 E(IMPR)=107.133 E(VDW )=645.471 E(ELEC)=-15904.716 | | E(HARM)=0.000 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=10.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8599.788 E(kin)=2687.934 temperature=188.691 | | Etotal =-11287.722 grad(E)=23.733 E(BOND)=1220.837 E(ANGL)=901.205 | | E(DIHE)=649.504 E(IMPR)=137.024 E(VDW )=590.189 E(ELEC)=-15637.954 | | E(HARM)=835.178 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=12.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9331.794 E(kin)=2541.680 temperature=178.424 | | Etotal =-11873.474 grad(E)=21.514 E(BOND)=1029.161 E(ANGL)=773.498 | | E(DIHE)=645.328 E(IMPR)=120.049 E(VDW )=660.505 E(ELEC)=-15771.319 | | E(HARM)=652.066 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=13.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=610.595 E(kin)=183.538 temperature=12.884 | | Etotal =507.227 grad(E)=1.936 E(BOND)=102.217 E(ANGL)=86.116 | | E(DIHE)=5.175 E(IMPR)=8.004 E(VDW )=43.861 E(ELEC)=114.340 | | E(HARM)=280.924 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=1.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8685.795 E(kin)=2861.799 temperature=200.896 | | Etotal =-11547.594 grad(E)=23.798 E(BOND)=1103.325 E(ANGL)=893.742 | | E(DIHE)=650.000 E(IMPR)=133.736 E(VDW )=744.646 E(ELEC)=-15803.774 | | E(HARM)=712.705 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=13.746 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8624.976 E(kin)=2869.042 temperature=201.404 | | Etotal =-11494.018 grad(E)=23.041 E(BOND)=1127.328 E(ANGL)=853.762 | | E(DIHE)=649.344 E(IMPR)=129.092 E(VDW )=671.527 E(ELEC)=-15723.475 | | E(HARM)=780.209 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=14.035 | | 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)=36.550 E(kin)=89.498 temperature=6.283 | | Etotal =95.729 grad(E)=1.017 E(BOND)=69.427 E(ANGL)=56.001 | | E(DIHE)=2.348 E(IMPR)=3.598 E(VDW )=47.557 E(ELEC)=72.269 | | E(HARM)=27.844 E(CDIH)=0.752 E(NCS )=0.000 E(NOE )=1.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8978.385 E(kin)=2705.361 temperature=189.914 | | Etotal =-11683.746 grad(E)=22.277 E(BOND)=1078.244 E(ANGL)=813.630 | | E(DIHE)=647.336 E(IMPR)=124.571 E(VDW )=666.016 E(ELEC)=-15747.397 | | E(HARM)=716.138 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=13.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=558.551 E(kin)=218.265 temperature=15.322 | | Etotal =411.362 grad(E)=1.725 E(BOND)=100.217 E(ANGL)=82.986 | | E(DIHE)=4.492 E(IMPR)=7.678 E(VDW )=46.077 E(ELEC)=98.593 | | E(HARM)=209.647 E(CDIH)=1.045 E(NCS )=0.000 E(NOE )=1.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8645.506 E(kin)=2847.807 temperature=199.914 | | Etotal =-11493.312 grad(E)=22.863 E(BOND)=1099.765 E(ANGL)=831.048 | | E(DIHE)=647.841 E(IMPR)=132.226 E(VDW )=646.889 E(ELEC)=-15638.847 | | E(HARM)=761.485 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=21.817 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8687.546 E(kin)=2841.204 temperature=199.450 | | Etotal =-11528.750 grad(E)=22.872 E(BOND)=1107.799 E(ANGL)=839.010 | | E(DIHE)=646.003 E(IMPR)=125.743 E(VDW )=670.295 E(ELEC)=-15680.450 | | E(HARM)=742.668 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=15.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.320 E(kin)=74.276 temperature=5.214 | | Etotal =76.012 grad(E)=0.829 E(BOND)=58.805 E(ANGL)=39.979 | | E(DIHE)=3.192 E(IMPR)=3.665 E(VDW )=37.180 E(ELEC)=40.608 | | E(HARM)=17.713 E(CDIH)=1.569 E(NCS )=0.000 E(NOE )=3.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8881.439 E(kin)=2750.642 temperature=193.093 | | Etotal =-11632.081 grad(E)=22.476 E(BOND)=1088.096 E(ANGL)=822.090 | | E(DIHE)=646.892 E(IMPR)=124.961 E(VDW )=667.442 E(ELEC)=-15725.081 | | E(HARM)=724.981 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=14.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=476.335 E(kin)=194.163 temperature=13.630 | | Etotal =346.521 grad(E)=1.513 E(BOND)=89.680 E(ANGL)=72.574 | | E(DIHE)=4.152 E(IMPR)=6.639 E(VDW )=43.362 E(ELEC)=89.588 | | E(HARM)=171.937 E(CDIH)=1.263 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 | ------------------------------------------------------------------------------- NBONDS: found 467851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8743.567 E(kin)=2890.595 temperature=202.917 | | Etotal =-11634.163 grad(E)=22.345 E(BOND)=1084.812 E(ANGL)=775.507 | | E(DIHE)=638.087 E(IMPR)=116.313 E(VDW )=710.286 E(ELEC)=-15699.562 | | E(HARM)=727.049 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=11.259 | | 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)=-8690.563 E(kin)=2866.716 temperature=201.241 | | Etotal =-11557.279 grad(E)=22.865 E(BOND)=1109.633 E(ANGL)=839.693 | | E(DIHE)=641.874 E(IMPR)=123.818 E(VDW )=690.311 E(ELEC)=-15724.038 | | E(HARM)=742.320 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=14.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.093 E(kin)=53.413 temperature=3.750 | | Etotal =57.075 grad(E)=0.497 E(BOND)=55.779 E(ANGL)=29.831 | | E(DIHE)=3.098 E(IMPR)=4.245 E(VDW )=18.149 E(ELEC)=40.694 | | E(HARM)=18.320 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=2.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8833.720 E(kin)=2779.661 temperature=195.130 | | Etotal =-11613.380 grad(E)=22.573 E(BOND)=1093.480 E(ANGL)=826.491 | | E(DIHE)=645.637 E(IMPR)=124.676 E(VDW )=673.160 E(ELEC)=-15724.820 | | E(HARM)=729.316 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=14.395 | | 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 200 steps ----------------------- | E(kin)+E(total)=420.904 E(kin)=177.522 temperature=12.462 | | Etotal =303.185 grad(E)=1.345 E(BOND)=83.046 E(ANGL)=65.045 | | E(DIHE)=4.478 E(IMPR)=6.149 E(VDW )=39.882 E(ELEC)=80.210 | | E(HARM)=149.372 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=2.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.84503 -8.79859 -17.09783 velocity [A/ps] : -0.01534 0.00713 0.02463 ang. mom. [amu A/ps] : 9409.47037 -17903.23603 -61518.96259 kin. ener. [Kcal/mol] : 0.25494 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: 4779 atoms have been selected out of 4779 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4779 atoms have been selected out of 4779 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1883 atoms have been selected out of 4779 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 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= 14337 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.84503 -8.79859 -17.09783 velocity [A/ps] : -0.00824 0.00721 -0.02653 ang. mom. [amu A/ps] : -31135.83350 -15618.46913-163705.02792 kin. ener. [Kcal/mol] : 0.23517 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.84503 -8.79859 -17.09783 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)=-7989.189 E(kin)=4372.022 temperature=306.912 | | Etotal =-12361.211 grad(E)=21.854 E(BOND)=1084.812 E(ANGL)=775.507 | | E(DIHE)=638.087 E(IMPR)=116.313 E(VDW )=710.286 E(ELEC)=-15699.562 | | E(HARM)=0.000 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=11.259 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5717.484 E(kin)=4102.370 temperature=287.983 | | Etotal =-9819.854 grad(E)=29.588 E(BOND)=1692.874 E(ANGL)=1225.566 | | E(DIHE)=651.863 E(IMPR)=156.835 E(VDW )=592.951 E(ELEC)=-15333.062 | | E(HARM)=1163.832 E(CDIH)=7.482 E(NCS )=0.000 E(NOE )=21.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6659.771 E(kin)=3899.417 temperature=273.736 | | Etotal =-10559.189 grad(E)=27.482 E(BOND)=1479.772 E(ANGL)=1103.158 | | E(DIHE)=640.227 E(IMPR)=129.868 E(VDW )=683.043 E(ELEC)=-15526.540 | | E(HARM)=907.613 E(CDIH)=6.794 E(NCS )=0.000 E(NOE )=16.875 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=749.509 E(kin)=194.679 temperature=13.666 | | Etotal =649.999 grad(E)=1.656 E(BOND)=121.298 E(ANGL)=99.465 | | E(DIHE)=4.917 E(IMPR)=10.817 E(VDW )=55.455 E(ELEC)=141.326 | | E(HARM)=383.486 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=2.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5773.351 E(kin)=4250.004 temperature=298.347 | | Etotal =-10023.355 grad(E)=29.949 E(BOND)=1645.242 E(ANGL)=1249.746 | | E(DIHE)=652.995 E(IMPR)=135.534 E(VDW )=736.694 E(ELEC)=-15502.947 | | E(HARM)=1039.481 E(CDIH)=3.135 E(NCS )=0.000 E(NOE )=16.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5709.010 E(kin)=4288.286 temperature=301.034 | | Etotal =-9997.296 grad(E)=29.076 E(BOND)=1621.879 E(ANGL)=1193.917 | | E(DIHE)=647.015 E(IMPR)=143.629 E(VDW )=680.460 E(ELEC)=-15413.573 | | E(HARM)=1105.470 E(CDIH)=6.282 E(NCS )=0.000 E(NOE )=17.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.416 E(kin)=103.665 temperature=7.277 | | Etotal =107.189 grad(E)=0.949 E(BOND)=77.140 E(ANGL)=62.088 | | E(DIHE)=4.520 E(IMPR)=5.763 E(VDW )=38.159 E(ELEC)=51.653 | | E(HARM)=31.522 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=4.829 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6184.391 E(kin)=4093.852 temperature=287.385 | | Etotal =-10278.242 grad(E)=28.279 E(BOND)=1550.825 E(ANGL)=1148.537 | | E(DIHE)=643.621 E(IMPR)=136.749 E(VDW )=681.751 E(ELEC)=-15470.056 | | E(HARM)=1006.542 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=17.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=712.211 E(kin)=249.255 temperature=17.497 | | Etotal =543.990 grad(E)=1.568 E(BOND)=124.018 E(ANGL)=94.517 | | E(DIHE)=5.816 E(IMPR)=11.066 E(VDW )=47.617 E(ELEC)=120.461 | | E(HARM)=289.507 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=3.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5770.760 E(kin)=4244.682 temperature=297.973 | | Etotal =-10015.442 grad(E)=28.989 E(BOND)=1589.087 E(ANGL)=1195.873 | | E(DIHE)=656.551 E(IMPR)=155.249 E(VDW )=638.008 E(ELEC)=-15402.131 | | E(HARM)=1128.287 E(CDIH)=8.857 E(NCS )=0.000 E(NOE )=14.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5783.627 E(kin)=4271.841 temperature=299.880 | | Etotal =-10055.468 grad(E)=28.922 E(BOND)=1600.972 E(ANGL)=1184.644 | | E(DIHE)=650.919 E(IMPR)=135.524 E(VDW )=715.478 E(ELEC)=-15425.717 | | E(HARM)=1057.707 E(CDIH)=6.921 E(NCS )=0.000 E(NOE )=18.083 | | 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)=12.341 E(kin)=84.738 temperature=5.949 | | Etotal =83.222 grad(E)=0.760 E(BOND)=63.660 E(ANGL)=52.446 | | E(DIHE)=2.557 E(IMPR)=8.482 E(VDW )=30.130 E(ELEC)=35.457 | | E(HARM)=29.979 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=3.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6050.803 E(kin)=4153.182 temperature=291.550 | | Etotal =-10203.984 grad(E)=28.493 E(BOND)=1567.541 E(ANGL)=1160.573 | | E(DIHE)=646.054 E(IMPR)=136.340 E(VDW )=692.994 E(ELEC)=-15455.276 | | E(HARM)=1023.597 E(CDIH)=6.666 E(NCS )=0.000 E(NOE )=17.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=611.478 E(kin)=225.504 temperature=15.830 | | Etotal =458.934 grad(E)=1.387 E(BOND)=110.287 E(ANGL)=84.630 | | E(DIHE)=6.047 E(IMPR)=10.293 E(VDW )=45.464 E(ELEC)=102.615 | | E(HARM)=238.238 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=3.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5814.664 E(kin)=4384.675 temperature=307.801 | | Etotal =-10199.340 grad(E)=27.949 E(BOND)=1529.264 E(ANGL)=1111.033 | | E(DIHE)=656.817 E(IMPR)=133.616 E(VDW )=702.437 E(ELEC)=-15386.672 | | E(HARM)=1035.296 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=15.197 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5783.171 E(kin)=4284.070 temperature=300.738 | | Etotal =-10067.241 grad(E)=28.885 E(BOND)=1604.268 E(ANGL)=1174.835 | | E(DIHE)=654.523 E(IMPR)=145.175 E(VDW )=695.489 E(ELEC)=-15451.008 | | E(HARM)=1086.121 E(CDIH)=7.103 E(NCS )=0.000 E(NOE )=16.253 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.563 E(kin)=68.538 temperature=4.811 | | Etotal =71.000 grad(E)=0.729 E(BOND)=66.018 E(ANGL)=47.457 | | E(DIHE)=2.757 E(IMPR)=7.760 E(VDW )=28.439 E(ELEC)=45.894 | | E(HARM)=22.132 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=1.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5983.895 E(kin)=4185.904 temperature=293.847 | | Etotal =-10169.798 grad(E)=28.591 E(BOND)=1576.723 E(ANGL)=1164.139 | | E(DIHE)=648.171 E(IMPR)=138.549 E(VDW )=693.617 E(ELEC)=-15454.209 | | E(HARM)=1039.228 E(CDIH)=6.775 E(NCS )=0.000 E(NOE )=17.209 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=542.151 E(kin)=206.218 temperature=14.476 | | Etotal =403.400 grad(E)=1.266 E(BOND)=102.298 E(ANGL)=77.284 | | E(DIHE)=6.540 E(IMPR)=10.448 E(VDW )=41.876 E(ELEC)=91.801 | | E(HARM)=208.383 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=3.301 | | E(COUP)=0.000 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] : 23.84243 -8.79374 -17.09537 velocity [A/ps] : 0.02504 -0.03566 0.06839 ang. mom. [amu A/ps] :-126134.79071 43581.37333-216621.59531 kin. ener. [Kcal/mol] : 1.87763 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: 4779 atoms have been selected out of 4779 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4779 atoms have been selected out of 4779 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1883 atoms have been selected out of 4779 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 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= 14337 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.84243 -8.79374 -17.09537 velocity [A/ps] : 0.03251 0.00228 0.03531 ang. mom. [amu A/ps] : -94277.71086 -97459.99475 126121.17012 kin. ener. [Kcal/mol] : 0.65934 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.84243 -8.79374 -17.09537 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)=-5643.517 E(kin)=5591.119 temperature=392.492 | | Etotal =-11234.636 grad(E)=27.498 E(BOND)=1529.264 E(ANGL)=1111.033 | | E(DIHE)=656.817 E(IMPR)=133.616 E(VDW )=702.437 E(ELEC)=-15386.672 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=15.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2754.975 E(kin)=5540.068 temperature=388.908 | | Etotal =-8295.043 grad(E)=34.240 E(BOND)=2236.402 E(ANGL)=1527.473 | | E(DIHE)=658.183 E(IMPR)=169.108 E(VDW )=557.629 E(ELEC)=-15046.610 | | E(HARM)=1575.752 E(CDIH)=10.167 E(NCS )=0.000 E(NOE )=16.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3987.487 E(kin)=5225.358 temperature=366.816 | | Etotal =-9212.846 grad(E)=32.101 E(BOND)=1936.558 E(ANGL)=1390.711 | | E(DIHE)=654.874 E(IMPR)=147.508 E(VDW )=689.349 E(ELEC)=-15236.056 | | E(HARM)=1178.851 E(CDIH)=7.351 E(NCS )=0.000 E(NOE )=18.007 | | 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)=955.294 E(kin)=220.519 temperature=15.480 | | Etotal =846.610 grad(E)=1.664 E(BOND)=146.250 E(ANGL)=115.139 | | E(DIHE)=3.436 E(IMPR)=12.549 E(VDW )=89.426 E(ELEC)=192.157 | | E(HARM)=520.402 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=2.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2794.677 E(kin)=5670.074 temperature=398.035 | | Etotal =-8464.751 grad(E)=34.999 E(BOND)=2171.757 E(ANGL)=1607.634 | | E(DIHE)=655.518 E(IMPR)=146.804 E(VDW )=727.562 E(ELEC)=-15163.263 | | E(HARM)=1360.939 E(CDIH)=6.575 E(NCS )=0.000 E(NOE )=21.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2726.951 E(kin)=5709.580 temperature=400.808 | | Etotal =-8436.531 grad(E)=34.054 E(BOND)=2135.906 E(ANGL)=1527.946 | | E(DIHE)=654.495 E(IMPR)=156.593 E(VDW )=607.702 E(ELEC)=-14980.763 | | E(HARM)=1431.574 E(CDIH)=8.447 E(NCS )=0.000 E(NOE )=21.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.192 E(kin)=82.735 temperature=5.808 | | Etotal =95.202 grad(E)=0.696 E(BOND)=91.724 E(ANGL)=57.563 | | E(DIHE)=3.632 E(IMPR)=9.938 E(VDW )=43.615 E(ELEC)=88.897 | | E(HARM)=59.187 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=3.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3357.219 E(kin)=5467.469 temperature=383.812 | | Etotal =-8824.688 grad(E)=33.077 E(BOND)=2036.232 E(ANGL)=1459.329 | | E(DIHE)=654.685 E(IMPR)=152.050 E(VDW )=648.526 E(ELEC)=-15108.410 | | E(HARM)=1305.213 E(CDIH)=7.899 E(NCS )=0.000 E(NOE )=19.788 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=924.349 E(kin)=293.861 temperature=20.629 | | Etotal =716.639 grad(E)=1.606 E(BOND)=157.594 E(ANGL)=113.990 | | E(DIHE)=3.540 E(IMPR)=12.197 E(VDW )=81.340 E(ELEC)=196.741 | | E(HARM)=391.315 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=3.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2860.960 E(kin)=5642.779 temperature=396.119 | | Etotal =-8503.739 grad(E)=33.575 E(BOND)=1997.985 E(ANGL)=1564.221 | | E(DIHE)=665.307 E(IMPR)=154.245 E(VDW )=648.203 E(ELEC)=-14971.692 | | E(HARM)=1415.624 E(CDIH)=7.907 E(NCS )=0.000 E(NOE )=14.461 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2886.677 E(kin)=5705.516 temperature=400.523 | | Etotal =-8592.193 grad(E)=33.789 E(BOND)=2090.624 E(ANGL)=1511.660 | | E(DIHE)=657.672 E(IMPR)=141.968 E(VDW )=734.244 E(ELEC)=-15125.414 | | E(HARM)=1367.485 E(CDIH)=7.401 E(NCS )=0.000 E(NOE )=22.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.630 E(kin)=84.121 temperature=5.905 | | Etotal =83.365 grad(E)=0.751 E(BOND)=70.476 E(ANGL)=58.632 | | E(DIHE)=3.228 E(IMPR)=6.205 E(VDW )=46.503 E(ELEC)=73.595 | | E(HARM)=24.707 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=3.865 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3200.372 E(kin)=5546.818 temperature=389.382 | | Etotal =-8747.190 grad(E)=33.315 E(BOND)=2054.363 E(ANGL)=1476.772 | | E(DIHE)=655.681 E(IMPR)=148.689 E(VDW )=677.098 E(ELEC)=-15114.078 | | E(HARM)=1325.970 E(CDIH)=7.733 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 150 steps ----------------------- | E(kin)+E(total)=786.875 E(kin)=269.297 temperature=18.904 | | Etotal =597.252 grad(E)=1.422 E(BOND)=137.370 E(ANGL)=102.063 | | E(DIHE)=3.717 E(IMPR)=11.602 E(VDW )=82.246 E(ELEC)=166.356 | | E(HARM)=321.170 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=3.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2935.721 E(kin)=5903.419 temperature=414.415 | | Etotal =-8839.140 grad(E)=32.376 E(BOND)=2011.242 E(ANGL)=1392.498 | | E(DIHE)=664.768 E(IMPR)=151.502 E(VDW )=673.294 E(ELEC)=-15044.773 | | E(HARM)=1292.049 E(CDIH)=3.685 E(NCS )=0.000 E(NOE )=16.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2868.369 E(kin)=5717.328 temperature=401.352 | | Etotal =-8585.697 grad(E)=33.776 E(BOND)=2092.675 E(ANGL)=1514.277 | | E(DIHE)=662.673 E(IMPR)=156.502 E(VDW )=650.262 E(ELEC)=-15068.860 | | E(HARM)=1378.023 E(CDIH)=8.825 E(NCS )=0.000 E(NOE )=19.926 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.541 E(kin)=76.331 temperature=5.358 | | Etotal =87.508 grad(E)=0.700 E(BOND)=83.774 E(ANGL)=51.129 | | E(DIHE)=3.379 E(IMPR)=3.224 E(VDW )=16.952 E(ELEC)=64.218 | | E(HARM)=39.399 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=4.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3117.371 E(kin)=5589.445 temperature=392.375 | | Etotal =-8706.817 grad(E)=33.430 E(BOND)=2063.941 E(ANGL)=1486.149 | | E(DIHE)=657.429 E(IMPR)=150.643 E(VDW )=670.389 E(ELEC)=-15102.774 | | E(HARM)=1338.983 E(CDIH)=8.006 E(NCS )=0.000 E(NOE )=20.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=696.620 E(kin)=247.586 temperature=17.380 | | Etotal =523.772 grad(E)=1.295 E(BOND)=127.211 E(ANGL)=93.434 | | E(DIHE)=4.731 E(IMPR)=10.723 E(VDW )=72.665 E(ELEC)=148.896 | | E(HARM)=279.748 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=3.876 | | E(COUP)=0.000 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] : 23.84340 -8.79604 -17.10170 velocity [A/ps] : 0.06429 0.02621 0.00347 ang. mom. [amu A/ps] : 467508.37097 67687.25580 176245.25649 kin. ener. [Kcal/mol] : 1.37974 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: 4779 atoms have been selected out of 4779 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4779 atoms have been selected out of 4779 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1883 atoms have been selected out of 4779 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 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= 14337 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.84340 -8.79604 -17.10170 velocity [A/ps] : -0.00836 -0.00909 0.00273 ang. mom. [amu A/ps] : 121087.75894-128396.33858 155465.66943 kin. ener. [Kcal/mol] : 0.04571 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.84340 -8.79604 -17.10170 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)=-2903.572 E(kin)=7227.617 temperature=507.373 | | Etotal =-10131.189 grad(E)=31.850 E(BOND)=2011.242 E(ANGL)=1392.498 | | E(DIHE)=664.768 E(IMPR)=151.502 E(VDW )=673.294 E(ELEC)=-15044.773 | | E(HARM)=0.000 E(CDIH)=3.685 E(NCS )=0.000 E(NOE )=16.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=264.967 E(kin)=6950.790 temperature=487.940 | | Etotal =-6685.823 grad(E)=38.340 E(BOND)=2643.023 E(ANGL)=1945.574 | | E(DIHE)=662.774 E(IMPR)=184.253 E(VDW )=528.118 E(ELEC)=-14608.738 | | E(HARM)=1931.388 E(CDIH)=7.823 E(NCS )=0.000 E(NOE )=19.961 | | 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)=-1182.230 E(kin)=6598.153 temperature=463.185 | | Etotal =-7780.383 grad(E)=36.378 E(BOND)=2399.344 E(ANGL)=1748.534 | | E(DIHE)=660.674 E(IMPR)=163.236 E(VDW )=644.371 E(ELEC)=-14874.361 | | E(HARM)=1444.284 E(CDIH)=10.765 E(NCS )=0.000 E(NOE )=22.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1060.225 E(kin)=226.863 temperature=15.926 | | Etotal =984.686 grad(E)=1.521 E(BOND)=168.671 E(ANGL)=131.796 | | E(DIHE)=2.867 E(IMPR)=10.726 E(VDW )=80.226 E(ELEC)=161.416 | | E(HARM)=643.315 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=2.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=128.224 E(kin)=7085.342 temperature=497.385 | | Etotal =-6957.118 grad(E)=38.650 E(BOND)=2677.470 E(ANGL)=1971.913 | | E(DIHE)=648.303 E(IMPR)=181.720 E(VDW )=630.551 E(ELEC)=-14789.338 | | E(HARM)=1690.102 E(CDIH)=6.887 E(NCS )=0.000 E(NOE )=25.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=186.665 E(kin)=7150.401 temperature=501.952 | | Etotal =-6963.736 grad(E)=38.209 E(BOND)=2600.948 E(ANGL)=1902.614 | | E(DIHE)=654.472 E(IMPR)=178.730 E(VDW )=590.006 E(ELEC)=-14603.745 | | E(HARM)=1678.212 E(CDIH)=9.404 E(NCS )=0.000 E(NOE )=25.622 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.742 E(kin)=71.696 temperature=5.033 | | Etotal =99.375 grad(E)=0.425 E(BOND)=59.631 E(ANGL)=52.835 | | E(DIHE)=6.822 E(IMPR)=3.036 E(VDW )=33.819 E(ELEC)=62.044 | | E(HARM)=83.631 E(CDIH)=2.373 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 100 steps ----------------------------- | E(kin)+E(total)=-497.782 E(kin)=6874.277 temperature=482.569 | | Etotal =-7372.059 grad(E)=37.294 E(BOND)=2500.146 E(ANGL)=1825.574 | | E(DIHE)=657.573 E(IMPR)=170.983 E(VDW )=617.188 E(ELEC)=-14739.053 | | E(HARM)=1561.248 E(CDIH)=10.085 E(NCS )=0.000 E(NOE )=24.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1016.864 E(kin)=323.339 temperature=22.698 | | Etotal =810.228 grad(E)=1.444 E(BOND)=161.753 E(ANGL)=126.554 | | E(DIHE)=6.082 E(IMPR)=11.052 E(VDW )=67.297 E(ELEC)=182.375 | | E(HARM)=473.397 E(CDIH)=3.484 E(NCS )=0.000 E(NOE )=3.769 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-1.929 E(kin)=7016.758 temperature=492.571 | | Etotal =-7018.687 grad(E)=38.570 E(BOND)=2594.246 E(ANGL)=1927.893 | | E(DIHE)=654.750 E(IMPR)=180.612 E(VDW )=554.294 E(ELEC)=-14624.148 | | E(HARM)=1668.749 E(CDIH)=10.637 E(NCS )=0.000 E(NOE )=14.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=13.510 E(kin)=7142.721 temperature=501.413 | | Etotal =-7129.211 grad(E)=38.035 E(BOND)=2576.814 E(ANGL)=1894.944 | | E(DIHE)=649.368 E(IMPR)=173.350 E(VDW )=655.166 E(ELEC)=-14761.072 | | E(HARM)=1651.306 E(CDIH)=9.768 E(NCS )=0.000 E(NOE )=21.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.860 E(kin)=68.418 temperature=4.803 | | Etotal =78.989 grad(E)=0.354 E(BOND)=50.258 E(ANGL)=38.410 | | E(DIHE)=3.186 E(IMPR)=4.372 E(VDW )=48.039 E(ELEC)=61.561 | | E(HARM)=30.158 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=5.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-327.352 E(kin)=6963.758 temperature=488.850 | | Etotal =-7291.110 grad(E)=37.541 E(BOND)=2525.702 E(ANGL)=1848.697 | | E(DIHE)=654.838 E(IMPR)=171.772 E(VDW )=629.847 E(ELEC)=-14746.392 | | E(HARM)=1591.267 E(CDIH)=9.979 E(NCS )=0.000 E(NOE )=23.179 | | 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 150 steps ----------------------- | E(kin)+E(total)=865.405 E(kin)=295.420 temperature=20.738 | | Etotal =672.928 grad(E)=1.246 E(BOND)=139.967 E(ANGL)=110.628 | | E(DIHE)=6.558 E(IMPR)=9.437 E(VDW )=64.102 E(ELEC)=153.443 | | E(HARM)=389.241 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=4.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18.540 E(kin)=7194.404 temperature=505.041 | | Etotal =-7212.944 grad(E)=37.474 E(BOND)=2492.781 E(ANGL)=1834.243 | | E(DIHE)=665.086 E(IMPR)=169.515 E(VDW )=615.792 E(ELEC)=-14637.558 | | E(HARM)=1602.219 E(CDIH)=12.826 E(NCS )=0.000 E(NOE )=32.152 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=36.158 E(kin)=7127.347 temperature=500.334 | | Etotal =-7091.189 grad(E)=38.091 E(BOND)=2565.040 E(ANGL)=1861.658 | | E(DIHE)=657.078 E(IMPR)=175.410 E(VDW )=601.140 E(ELEC)=-14655.666 | | E(HARM)=1670.254 E(CDIH)=11.178 E(NCS )=0.000 E(NOE )=22.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.908 E(kin)=69.235 temperature=4.860 | | Etotal =79.699 grad(E)=0.480 E(BOND)=53.610 E(ANGL)=42.821 | | E(DIHE)=10.861 E(IMPR)=4.408 E(VDW )=24.006 E(ELEC)=63.924 | | E(HARM)=34.883 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=5.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-236.474 E(kin)=7004.655 temperature=491.721 | | Etotal =-7241.130 grad(E)=37.678 E(BOND)=2535.537 E(ANGL)=1851.937 | | E(DIHE)=655.398 E(IMPR)=172.682 E(VDW )=622.671 E(ELEC)=-14723.711 | | E(HARM)=1611.014 E(CDIH)=10.279 E(NCS )=0.000 E(NOE )=23.064 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=766.073 E(kin)=267.714 temperature=18.793 | | Etotal =590.513 grad(E)=1.131 E(BOND)=125.307 E(ANGL)=98.330 | | E(DIHE)=7.917 E(IMPR)=8.610 E(VDW )=58.141 E(ELEC)=142.209 | | E(HARM)=339.272 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=4.695 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 velocity [A/ps] : -0.05596 -0.03995 -0.09149 ang. mom. [amu A/ps] : 220228.53124 81651.75470 291330.62233 kin. ener. [Kcal/mol] : 3.74034 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: 4779 atoms have been selected out of 4779 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4779 atoms have been selected out of 4779 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4779 SELRPN: 0 atoms have been selected out of 4779 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 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= 14337 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 velocity [A/ps] : -0.04901 0.00010 -0.02221 ang. mom. [amu A/ps] :-161790.95770-101708.04078 19008.48824 kin. ener. [Kcal/mol] : 0.82663 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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 12499 exclusions, 4287 interactions(1-4) and 8212 GB exclusions NBONDS: found 468979 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-454.159 E(kin)=7030.832 temperature=493.559 | | Etotal =-7484.991 grad(E)=37.055 E(BOND)=2492.781 E(ANGL)=1834.243 | | E(DIHE)=1995.257 E(IMPR)=169.515 E(VDW )=615.792 E(ELEC)=-14637.558 | | E(HARM)=0.000 E(CDIH)=12.826 E(NCS )=0.000 E(NOE )=32.152 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-277.607 E(kin)=7127.044 temperature=500.313 | | Etotal =-7404.651 grad(E)=37.116 E(BOND)=2394.138 E(ANGL)=2030.154 | | E(DIHE)=1703.552 E(IMPR)=201.602 E(VDW )=449.456 E(ELEC)=-14237.143 | | E(HARM)=0.000 E(CDIH)=10.076 E(NCS )=0.000 E(NOE )=43.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-298.881 E(kin)=7103.284 temperature=498.645 | | Etotal =-7402.165 grad(E)=36.933 E(BOND)=2427.305 E(ANGL)=1972.807 | | E(DIHE)=1825.600 E(IMPR)=190.130 E(VDW )=605.549 E(ELEC)=-14466.285 | | E(HARM)=0.000 E(CDIH)=12.484 E(NCS )=0.000 E(NOE )=30.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.191 E(kin)=101.973 temperature=7.158 | | Etotal =129.160 grad(E)=0.336 E(BOND)=69.866 E(ANGL)=67.448 | | E(DIHE)=80.771 E(IMPR)=14.624 E(VDW )=66.545 E(ELEC)=119.029 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=4.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-518.996 E(kin)=7157.471 temperature=502.449 | | Etotal =-7676.467 grad(E)=36.705 E(BOND)=2320.458 E(ANGL)=2060.874 | | E(DIHE)=1595.852 E(IMPR)=200.932 E(VDW )=283.585 E(ELEC)=-14213.934 | | E(HARM)=0.000 E(CDIH)=19.245 E(NCS )=0.000 E(NOE )=56.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-429.349 E(kin)=7153.499 temperature=502.170 | | Etotal =-7582.848 grad(E)=36.655 E(BOND)=2384.328 E(ANGL)=2040.867 | | E(DIHE)=1615.604 E(IMPR)=201.913 E(VDW )=357.290 E(ELEC)=-14233.735 | | E(HARM)=0.000 E(CDIH)=12.551 E(NCS )=0.000 E(NOE )=38.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.992 E(kin)=61.901 temperature=4.345 | | Etotal =79.418 grad(E)=0.277 E(BOND)=62.078 E(ANGL)=28.276 | | E(DIHE)=31.834 E(IMPR)=5.021 E(VDW )=43.007 E(ELEC)=27.924 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=7.900 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-364.115 E(kin)=7128.391 temperature=500.407 | | Etotal =-7492.506 grad(E)=36.794 E(BOND)=2405.817 E(ANGL)=2006.837 | | E(DIHE)=1720.602 E(IMPR)=196.021 E(VDW )=481.420 E(ELEC)=-14350.010 | | E(HARM)=0.000 E(CDIH)=12.517 E(NCS )=0.000 E(NOE )=34.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.787 E(kin)=88.009 temperature=6.178 | | Etotal =140.201 grad(E)=0.338 E(BOND)=69.492 E(ANGL)=61.907 | | E(DIHE)=121.628 E(IMPR)=12.420 E(VDW )=136.188 E(ELEC)=144.892 | | E(HARM)=0.000 E(CDIH)=3.045 E(NCS )=0.000 E(NOE )=7.527 | | 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 473643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-689.965 E(kin)=7229.897 temperature=507.533 | | Etotal =-7919.862 grad(E)=36.221 E(BOND)=2323.441 E(ANGL)=2031.099 | | E(DIHE)=1594.437 E(IMPR)=226.953 E(VDW )=514.665 E(ELEC)=-14654.969 | | E(HARM)=0.000 E(CDIH)=10.184 E(NCS )=0.000 E(NOE )=34.327 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-603.926 E(kin)=7144.776 temperature=501.557 | | Etotal =-7748.702 grad(E)=36.360 E(BOND)=2351.117 E(ANGL)=2077.831 | | E(DIHE)=1598.303 E(IMPR)=209.559 E(VDW )=395.223 E(ELEC)=-14432.558 | | E(HARM)=0.000 E(CDIH)=13.928 E(NCS )=0.000 E(NOE )=37.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.737 E(kin)=57.754 temperature=4.054 | | Etotal =68.035 grad(E)=0.184 E(BOND)=55.873 E(ANGL)=27.286 | | E(DIHE)=3.485 E(IMPR)=7.435 E(VDW )=79.102 E(ELEC)=123.231 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=6.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-444.052 E(kin)=7133.853 temperature=500.791 | | Etotal =-7577.905 grad(E)=36.649 E(BOND)=2387.584 E(ANGL)=2030.502 | | E(DIHE)=1679.836 E(IMPR)=200.534 E(VDW )=452.688 E(ELEC)=-14377.526 | | E(HARM)=0.000 E(CDIH)=12.987 E(NCS )=0.000 E(NOE )=35.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.247 E(kin)=79.594 temperature=5.587 | | Etotal =170.976 grad(E)=0.360 E(BOND)=70.178 E(ANGL)=62.635 | | E(DIHE)=114.848 E(IMPR)=12.727 E(VDW )=126.892 E(ELEC)=143.429 | | E(HARM)=0.000 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=7.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-930.891 E(kin)=7221.585 temperature=506.949 | | Etotal =-8152.476 grad(E)=35.721 E(BOND)=2218.466 E(ANGL)=2041.078 | | E(DIHE)=1549.512 E(IMPR)=236.209 E(VDW )=515.433 E(ELEC)=-14761.358 | | E(HARM)=0.000 E(CDIH)=18.189 E(NCS )=0.000 E(NOE )=29.997 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-810.606 E(kin)=7151.731 temperature=502.046 | | Etotal =-7962.337 grad(E)=36.085 E(BOND)=2333.986 E(ANGL)=2062.464 | | E(DIHE)=1561.073 E(IMPR)=230.723 E(VDW )=526.480 E(ELEC)=-14729.541 | | E(HARM)=0.000 E(CDIH)=17.084 E(NCS )=0.000 E(NOE )=35.395 | | 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 50 steps ----------------------- | E(kin)+E(total)=64.910 E(kin)=52.374 temperature=3.677 | | Etotal =86.951 grad(E)=0.267 E(BOND)=46.755 E(ANGL)=35.113 | | E(DIHE)=20.367 E(IMPR)=5.647 E(VDW )=15.056 E(ELEC)=61.437 | | E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=4.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-535.691 E(kin)=7138.322 temperature=501.104 | | Etotal =-7674.013 grad(E)=36.508 E(BOND)=2374.184 E(ANGL)=2038.492 | | E(DIHE)=1650.145 E(IMPR)=208.081 E(VDW )=471.136 E(ELEC)=-14465.530 | | E(HARM)=0.000 E(CDIH)=14.011 E(NCS )=0.000 E(NOE )=35.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=205.639 E(kin)=74.142 temperature=5.205 | | Etotal =226.991 grad(E)=0.418 E(BOND)=69.129 E(ANGL)=58.670 | | E(DIHE)=112.431 E(IMPR)=17.330 E(VDW )=114.690 E(ELEC)=199.014 | | E(HARM)=0.000 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=6.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-927.386 E(kin)=7121.499 temperature=499.923 | | Etotal =-8048.885 grad(E)=35.720 E(BOND)=2237.167 E(ANGL)=2031.948 | | E(DIHE)=1572.738 E(IMPR)=248.723 E(VDW )=501.607 E(ELEC)=-14677.817 | | E(HARM)=0.000 E(CDIH)=13.766 E(NCS )=0.000 E(NOE )=22.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-906.483 E(kin)=7119.950 temperature=499.815 | | Etotal =-8026.434 grad(E)=35.958 E(BOND)=2317.294 E(ANGL)=2075.538 | | E(DIHE)=1549.542 E(IMPR)=240.318 E(VDW )=435.464 E(ELEC)=-14688.453 | | E(HARM)=0.000 E(CDIH)=15.695 E(NCS )=0.000 E(NOE )=28.168 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.766 E(kin)=47.426 temperature=3.329 | | Etotal =50.502 grad(E)=0.344 E(BOND)=45.535 E(ANGL)=43.370 | | E(DIHE)=9.447 E(IMPR)=8.174 E(VDW )=39.903 E(ELEC)=62.694 | | E(HARM)=0.000 E(CDIH)=6.113 E(NCS )=0.000 E(NOE )=2.820 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-609.849 E(kin)=7134.648 temperature=500.846 | | Etotal =-7744.497 grad(E)=36.398 E(BOND)=2362.806 E(ANGL)=2045.901 | | E(DIHE)=1630.025 E(IMPR)=214.528 E(VDW )=464.001 E(ELEC)=-14510.114 | | E(HARM)=0.000 E(CDIH)=14.348 E(NCS )=0.000 E(NOE )=34.007 | | 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 250 steps ----------------------- | E(kin)+E(total)=236.538 E(kin)=70.011 temperature=4.915 | | Etotal =248.198 grad(E)=0.460 E(BOND)=68.961 E(ANGL)=57.875 | | E(DIHE)=108.397 E(IMPR)=20.492 E(VDW )=105.096 E(ELEC)=201.054 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=6.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1020.872 E(kin)=7129.024 temperature=500.452 | | Etotal =-8149.896 grad(E)=35.852 E(BOND)=2299.592 E(ANGL)=2101.161 | | E(DIHE)=1538.997 E(IMPR)=232.954 E(VDW )=341.428 E(ELEC)=-14712.485 | | E(HARM)=0.000 E(CDIH)=10.259 E(NCS )=0.000 E(NOE )=38.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-983.840 E(kin)=7134.235 temperature=500.818 | | Etotal =-8118.075 grad(E)=35.917 E(BOND)=2310.937 E(ANGL)=2077.881 | | E(DIHE)=1547.867 E(IMPR)=248.565 E(VDW )=447.410 E(ELEC)=-14792.239 | | E(HARM)=0.000 E(CDIH)=12.260 E(NCS )=0.000 E(NOE )=29.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.617 E(kin)=44.297 temperature=3.110 | | Etotal =64.633 grad(E)=0.145 E(BOND)=33.231 E(ANGL)=34.780 | | E(DIHE)=13.514 E(IMPR)=5.908 E(VDW )=39.375 E(ELEC)=41.693 | | E(HARM)=0.000 E(CDIH)=4.298 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-672.181 E(kin)=7134.579 temperature=500.842 | | Etotal =-7806.760 grad(E)=36.318 E(BOND)=2354.161 E(ANGL)=2051.231 | | E(DIHE)=1616.332 E(IMPR)=220.201 E(VDW )=461.236 E(ELEC)=-14557.135 | | E(HARM)=0.000 E(CDIH)=14.000 E(NCS )=0.000 E(NOE )=33.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=257.970 E(kin)=66.420 temperature=4.663 | | Etotal =267.235 grad(E)=0.461 E(BOND)=67.236 E(ANGL)=55.990 | | E(DIHE)=103.728 E(IMPR)=22.730 E(VDW )=97.472 E(ELEC)=212.203 | | E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=7.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1277.305 E(kin)=7105.249 temperature=498.783 | | Etotal =-8382.553 grad(E)=35.473 E(BOND)=2317.668 E(ANGL)=2000.080 | | E(DIHE)=1519.475 E(IMPR)=235.402 E(VDW )=330.812 E(ELEC)=-14839.536 | | E(HARM)=0.000 E(CDIH)=20.046 E(NCS )=0.000 E(NOE )=33.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1140.294 E(kin)=7153.008 temperature=502.135 | | Etotal =-8293.302 grad(E)=35.726 E(BOND)=2291.187 E(ANGL)=2046.037 | | E(DIHE)=1527.221 E(IMPR)=233.100 E(VDW )=375.545 E(ELEC)=-14814.626 | | E(HARM)=0.000 E(CDIH)=15.591 E(NCS )=0.000 E(NOE )=32.643 | | 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 50 steps ----------------------- | E(kin)+E(total)=94.581 E(kin)=37.549 temperature=2.636 | | Etotal =100.410 grad(E)=0.214 E(BOND)=46.539 E(ANGL)=47.862 | | E(DIHE)=10.573 E(IMPR)=5.882 E(VDW )=20.909 E(ELEC)=58.807 | | E(HARM)=0.000 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=5.182 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-739.054 E(kin)=7137.212 temperature=501.026 | | Etotal =-7876.266 grad(E)=36.233 E(BOND)=2345.165 E(ANGL)=2050.489 | | E(DIHE)=1603.602 E(IMPR)=222.044 E(VDW )=448.995 E(ELEC)=-14593.920 | | E(HARM)=0.000 E(CDIH)=14.227 E(NCS )=0.000 E(NOE )=33.132 | | 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 350 steps ----------------------- | E(kin)+E(total)=291.808 E(kin)=63.438 temperature=4.453 | | Etotal =302.720 grad(E)=0.481 E(BOND)=68.337 E(ANGL)=54.933 | | E(DIHE)=101.048 E(IMPR)=21.637 E(VDW )=95.421 E(ELEC)=217.278 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=6.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1342.520 E(kin)=7127.903 temperature=500.373 | | Etotal =-8470.423 grad(E)=35.486 E(BOND)=2324.318 E(ANGL)=2029.140 | | E(DIHE)=1540.949 E(IMPR)=243.103 E(VDW )=397.657 E(ELEC)=-15041.678 | | E(HARM)=0.000 E(CDIH)=10.163 E(NCS )=0.000 E(NOE )=25.926 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1296.988 E(kin)=7132.095 temperature=500.667 | | Etotal =-8429.082 grad(E)=35.541 E(BOND)=2275.963 E(ANGL)=2065.831 | | E(DIHE)=1540.012 E(IMPR)=237.112 E(VDW )=416.359 E(ELEC)=-15002.482 | | E(HARM)=0.000 E(CDIH)=15.073 E(NCS )=0.000 E(NOE )=23.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.943 E(kin)=26.498 temperature=1.860 | | Etotal =36.227 grad(E)=0.141 E(BOND)=33.103 E(ANGL)=24.147 | | E(DIHE)=11.639 E(IMPR)=4.736 E(VDW )=52.233 E(ELEC)=81.169 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=4.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-808.796 E(kin)=7136.572 temperature=500.982 | | Etotal =-7945.368 grad(E)=36.147 E(BOND)=2336.515 E(ANGL)=2052.407 | | E(DIHE)=1595.653 E(IMPR)=223.927 E(VDW )=444.915 E(ELEC)=-14644.990 | | E(HARM)=0.000 E(CDIH)=14.333 E(NCS )=0.000 E(NOE )=31.872 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=329.586 E(kin)=60.100 temperature=4.219 | | Etotal =337.304 grad(E)=0.507 E(BOND)=68.898 E(ANGL)=52.336 | | E(DIHE)=96.920 E(IMPR)=20.911 E(VDW )=91.785 E(ELEC)=245.742 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=7.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1406.950 E(kin)=7133.861 temperature=500.791 | | Etotal =-8540.811 grad(E)=35.579 E(BOND)=2355.652 E(ANGL)=1968.167 | | E(DIHE)=1554.467 E(IMPR)=226.471 E(VDW )=501.339 E(ELEC)=-15190.350 | | E(HARM)=0.000 E(CDIH)=18.458 E(NCS )=0.000 E(NOE )=24.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1339.198 E(kin)=7131.321 temperature=500.613 | | Etotal =-8470.519 grad(E)=35.516 E(BOND)=2272.531 E(ANGL)=2028.789 | | E(DIHE)=1541.496 E(IMPR)=238.104 E(VDW )=436.237 E(ELEC)=-15032.126 | | E(HARM)=0.000 E(CDIH)=14.518 E(NCS )=0.000 E(NOE )=29.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.728 E(kin)=38.114 temperature=2.676 | | Etotal =51.616 grad(E)=0.196 E(BOND)=35.797 E(ANGL)=27.401 | | E(DIHE)=9.097 E(IMPR)=7.430 E(VDW )=35.146 E(ELEC)=61.847 | | E(HARM)=0.000 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=5.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-867.729 E(kin)=7135.989 temperature=500.941 | | Etotal =-8003.718 grad(E)=36.077 E(BOND)=2329.405 E(ANGL)=2049.783 | | E(DIHE)=1589.635 E(IMPR)=225.503 E(VDW )=443.951 E(ELEC)=-14688.005 | | E(HARM)=0.000 E(CDIH)=14.354 E(NCS )=0.000 E(NOE )=31.656 | | 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 450 steps ----------------------- | E(kin)+E(total)=352.744 E(kin)=58.093 temperature=4.078 | | Etotal =358.701 grad(E)=0.522 E(BOND)=69.038 E(ANGL)=50.727 | | E(DIHE)=92.998 E(IMPR)=20.363 E(VDW )=87.368 E(ELEC)=262.501 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=7.262 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 516056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1416.222 E(kin)=7135.663 temperature=500.918 | | Etotal =-8551.885 grad(E)=35.406 E(BOND)=2327.802 E(ANGL)=1998.637 | | E(DIHE)=1540.873 E(IMPR)=225.156 E(VDW )=431.933 E(ELEC)=-15129.096 | | E(HARM)=0.000 E(CDIH)=22.721 E(NCS )=0.000 E(NOE )=30.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1429.684 E(kin)=7122.634 temperature=500.003 | | Etotal =-8552.319 grad(E)=35.406 E(BOND)=2267.494 E(ANGL)=2023.929 | | E(DIHE)=1555.493 E(IMPR)=229.523 E(VDW )=430.439 E(ELEC)=-15104.685 | | E(HARM)=0.000 E(CDIH)=15.580 E(NCS )=0.000 E(NOE )=29.910 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.632 E(kin)=41.066 temperature=2.883 | | Etotal =47.044 grad(E)=0.363 E(BOND)=41.750 E(ANGL)=23.839 | | E(DIHE)=13.218 E(IMPR)=6.901 E(VDW )=30.058 E(ELEC)=37.345 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=2.878 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-923.925 E(kin)=7134.653 temperature=500.847 | | Etotal =-8058.578 grad(E)=36.010 E(BOND)=2323.214 E(ANGL)=2047.197 | | E(DIHE)=1586.221 E(IMPR)=225.905 E(VDW )=442.600 E(ELEC)=-14729.673 | | E(HARM)=0.000 E(CDIH)=14.476 E(NCS )=0.000 E(NOE )=31.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=374.777 E(kin)=56.763 temperature=3.985 | | Etotal =378.296 grad(E)=0.547 E(BOND)=69.346 E(ANGL)=49.324 | | E(DIHE)=88.917 E(IMPR)=19.479 E(VDW )=83.526 E(ELEC)=278.894 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=6.969 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 522684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1495.144 E(kin)=7096.133 temperature=498.143 | | Etotal =-8591.277 grad(E)=35.316 E(BOND)=2312.238 E(ANGL)=2042.135 | | E(DIHE)=1532.786 E(IMPR)=232.347 E(VDW )=282.972 E(ELEC)=-15039.093 | | E(HARM)=0.000 E(CDIH)=17.470 E(NCS )=0.000 E(NOE )=27.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1486.796 E(kin)=7130.987 temperature=500.589 | | Etotal =-8617.782 grad(E)=35.421 E(BOND)=2261.691 E(ANGL)=2025.286 | | E(DIHE)=1531.197 E(IMPR)=242.446 E(VDW )=376.733 E(ELEC)=-15094.237 | | E(HARM)=0.000 E(CDIH)=14.012 E(NCS )=0.000 E(NOE )=25.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.274 E(kin)=37.077 temperature=2.603 | | Etotal =42.536 grad(E)=0.280 E(BOND)=41.394 E(ANGL)=30.987 | | E(DIHE)=6.078 E(IMPR)=9.418 E(VDW )=62.725 E(ELEC)=76.504 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=2.038 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-975.095 E(kin)=7134.320 temperature=500.823 | | Etotal =-8109.415 grad(E)=35.956 E(BOND)=2317.621 E(ANGL)=2045.205 | | E(DIHE)=1581.219 E(IMPR)=227.408 E(VDW )=436.612 E(ELEC)=-14762.815 | | E(HARM)=0.000 E(CDIH)=14.434 E(NCS )=0.000 E(NOE )=30.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=392.402 E(kin)=55.274 temperature=3.880 | | Etotal =395.103 grad(E)=0.554 E(BOND)=69.572 E(ANGL)=48.360 | | E(DIHE)=86.262 E(IMPR)=19.380 E(VDW )=84.016 E(ELEC)=286.752 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=6.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1602.972 E(kin)=7168.682 temperature=503.236 | | Etotal =-8771.654 grad(E)=35.402 E(BOND)=2283.731 E(ANGL)=1996.156 | | E(DIHE)=1516.523 E(IMPR)=221.509 E(VDW )=326.761 E(ELEC)=-15157.505 | | E(HARM)=0.000 E(CDIH)=16.939 E(NCS )=0.000 E(NOE )=24.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1510.199 E(kin)=7138.728 temperature=501.133 | | Etotal =-8648.927 grad(E)=35.432 E(BOND)=2254.940 E(ANGL)=2044.262 | | E(DIHE)=1522.497 E(IMPR)=229.955 E(VDW )=303.393 E(ELEC)=-15053.032 | | E(HARM)=0.000 E(CDIH)=17.397 E(NCS )=0.000 E(NOE )=31.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.194 E(kin)=35.110 temperature=2.465 | | Etotal =57.041 grad(E)=0.220 E(BOND)=45.808 E(ANGL)=34.348 | | E(DIHE)=6.168 E(IMPR)=6.854 E(VDW )=17.964 E(ELEC)=39.371 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=5.251 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1019.687 E(kin)=7134.687 temperature=500.849 | | Etotal =-8154.374 grad(E)=35.912 E(BOND)=2312.398 E(ANGL)=2045.127 | | E(DIHE)=1576.326 E(IMPR)=227.621 E(VDW )=425.510 E(ELEC)=-14787.000 | | E(HARM)=0.000 E(CDIH)=14.681 E(NCS )=0.000 E(NOE )=30.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=403.859 E(kin)=53.896 temperature=3.783 | | Etotal =406.944 grad(E)=0.554 E(BOND)=70.085 E(ANGL)=47.352 | | E(DIHE)=84.188 E(IMPR)=18.674 E(VDW )=88.617 E(ELEC)=286.247 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=6.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1751.831 E(kin)=7123.582 temperature=500.070 | | Etotal =-8875.414 grad(E)=35.398 E(BOND)=2257.290 E(ANGL)=2075.810 | | E(DIHE)=1490.884 E(IMPR)=221.478 E(VDW )=453.322 E(ELEC)=-15421.047 | | E(HARM)=0.000 E(CDIH)=19.071 E(NCS )=0.000 E(NOE )=27.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1668.443 E(kin)=7139.598 temperature=501.194 | | Etotal =-8808.041 grad(E)=35.267 E(BOND)=2248.013 E(ANGL)=2015.819 | | E(DIHE)=1510.768 E(IMPR)=223.684 E(VDW )=352.825 E(ELEC)=-15210.588 | | E(HARM)=0.000 E(CDIH)=18.849 E(NCS )=0.000 E(NOE )=32.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.466 E(kin)=51.943 temperature=3.646 | | Etotal =73.118 grad(E)=0.342 E(BOND)=38.455 E(ANGL)=41.494 | | E(DIHE)=12.435 E(IMPR)=9.657 E(VDW )=53.961 E(ELEC)=95.822 | | E(HARM)=0.000 E(CDIH)=4.553 E(NCS )=0.000 E(NOE )=5.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1069.591 E(kin)=7135.065 temperature=500.876 | | Etotal =-8204.656 grad(E)=35.863 E(BOND)=2307.445 E(ANGL)=2042.872 | | E(DIHE)=1571.283 E(IMPR)=227.318 E(VDW )=419.919 E(ELEC)=-14819.584 | | E(HARM)=0.000 E(CDIH)=15.002 E(NCS )=0.000 E(NOE )=31.089 | | 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 650 steps ----------------------- | E(kin)+E(total)=425.014 E(kin)=53.764 temperature=3.774 | | Etotal =428.503 grad(E)=0.567 E(BOND)=70.301 E(ANGL)=47.572 | | E(DIHE)=82.822 E(IMPR)=18.170 E(VDW )=88.589 E(ELEC)=298.465 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=6.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1786.495 E(kin)=7113.678 temperature=499.374 | | Etotal =-8900.173 grad(E)=35.346 E(BOND)=2287.281 E(ANGL)=1981.810 | | E(DIHE)=1519.545 E(IMPR)=223.562 E(VDW )=314.175 E(ELEC)=-15263.775 | | E(HARM)=0.000 E(CDIH)=13.343 E(NCS )=0.000 E(NOE )=23.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1757.172 E(kin)=7127.594 temperature=500.351 | | Etotal =-8884.766 grad(E)=35.127 E(BOND)=2233.546 E(ANGL)=2013.891 | | E(DIHE)=1501.672 E(IMPR)=225.048 E(VDW )=413.472 E(ELEC)=-15319.049 | | E(HARM)=0.000 E(CDIH)=18.739 E(NCS )=0.000 E(NOE )=27.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.894 E(kin)=40.546 temperature=2.846 | | Etotal =45.308 grad(E)=0.320 E(BOND)=35.926 E(ANGL)=32.701 | | E(DIHE)=9.267 E(IMPR)=4.971 E(VDW )=55.958 E(ELEC)=54.576 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=4.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1118.704 E(kin)=7134.531 temperature=500.838 | | Etotal =-8253.236 grad(E)=35.810 E(BOND)=2302.167 E(ANGL)=2040.802 | | E(DIHE)=1566.310 E(IMPR)=227.156 E(VDW )=419.459 E(ELEC)=-14855.260 | | E(HARM)=0.000 E(CDIH)=15.268 E(NCS )=0.000 E(NOE )=30.862 | | 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 700 steps ----------------------- | E(kin)+E(total)=446.219 E(kin)=52.965 temperature=3.718 | | Etotal =448.693 grad(E)=0.585 E(BOND)=71.018 E(ANGL)=47.261 | | E(DIHE)=81.835 E(IMPR)=17.569 E(VDW )=86.683 E(ELEC)=315.400 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=6.640 | | 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 545348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1694.319 E(kin)=7086.017 temperature=497.433 | | Etotal =-8780.336 grad(E)=35.335 E(BOND)=2280.657 E(ANGL)=1950.645 | | E(DIHE)=1518.407 E(IMPR)=216.536 E(VDW )=341.891 E(ELEC)=-15133.421 | | E(HARM)=0.000 E(CDIH)=19.028 E(NCS )=0.000 E(NOE )=25.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1729.609 E(kin)=7109.691 temperature=499.095 | | Etotal =-8839.300 grad(E)=35.133 E(BOND)=2226.228 E(ANGL)=1987.199 | | E(DIHE)=1519.532 E(IMPR)=216.650 E(VDW )=320.626 E(ELEC)=-15151.002 | | E(HARM)=0.000 E(CDIH)=17.665 E(NCS )=0.000 E(NOE )=23.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.086 E(kin)=43.196 temperature=3.032 | | Etotal =49.377 grad(E)=0.175 E(BOND)=34.993 E(ANGL)=25.265 | | E(DIHE)=10.763 E(IMPR)=5.414 E(VDW )=22.870 E(ELEC)=52.111 | | E(HARM)=0.000 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=4.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1159.431 E(kin)=7132.875 temperature=500.722 | | Etotal =-8292.307 grad(E)=35.765 E(BOND)=2297.104 E(ANGL)=2037.229 | | E(DIHE)=1563.192 E(IMPR)=226.455 E(VDW )=412.870 E(ELEC)=-14874.976 | | E(HARM)=0.000 E(CDIH)=15.428 E(NCS )=0.000 E(NOE )=30.392 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=457.320 E(kin)=52.735 temperature=3.702 | | Etotal =457.644 grad(E)=0.591 E(BOND)=71.748 E(ANGL)=48.021 | | E(DIHE)=79.965 E(IMPR)=17.232 E(VDW )=87.496 E(ELEC)=313.797 | | E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=6.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1716.207 E(kin)=7175.595 temperature=503.721 | | Etotal =-8891.802 grad(E)=35.060 E(BOND)=2236.981 E(ANGL)=1966.749 | | E(DIHE)=1546.728 E(IMPR)=241.623 E(VDW )=359.047 E(ELEC)=-15284.276 | | E(HARM)=0.000 E(CDIH)=15.710 E(NCS )=0.000 E(NOE )=25.636 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1688.060 E(kin)=7127.935 temperature=500.375 | | Etotal =-8815.995 grad(E)=35.149 E(BOND)=2233.143 E(ANGL)=2003.198 | | E(DIHE)=1542.529 E(IMPR)=234.115 E(VDW )=331.540 E(ELEC)=-15210.364 | | E(HARM)=0.000 E(CDIH)=14.766 E(NCS )=0.000 E(NOE )=35.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.048 E(kin)=42.528 temperature=2.985 | | Etotal =45.895 grad(E)=0.247 E(BOND)=38.270 E(ANGL)=33.257 | | E(DIHE)=8.127 E(IMPR)=9.207 E(VDW )=43.545 E(ELEC)=91.248 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=5.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1192.471 E(kin)=7132.567 temperature=500.700 | | Etotal =-8325.037 grad(E)=35.727 E(BOND)=2293.106 E(ANGL)=2035.102 | | E(DIHE)=1561.900 E(IMPR)=226.934 E(VDW )=407.787 E(ELEC)=-14895.938 | | E(HARM)=0.000 E(CDIH)=15.387 E(NCS )=0.000 E(NOE )=30.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=460.938 E(kin)=52.170 temperature=3.662 | | Etotal =461.031 grad(E)=0.595 E(BOND)=71.814 E(ANGL)=47.947 | | E(DIHE)=77.614 E(IMPR)=16.944 E(VDW )=87.654 E(ELEC)=315.318 | | E(HARM)=0.000 E(CDIH)=4.553 E(NCS )=0.000 E(NOE )=6.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1853.676 E(kin)=7189.542 temperature=504.700 | | Etotal =-9043.217 grad(E)=35.168 E(BOND)=2229.098 E(ANGL)=1934.843 | | E(DIHE)=1497.883 E(IMPR)=223.636 E(VDW )=324.842 E(ELEC)=-15295.835 | | E(HARM)=0.000 E(CDIH)=10.350 E(NCS )=0.000 E(NOE )=31.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1765.699 E(kin)=7140.885 temperature=501.284 | | Etotal =-8906.584 grad(E)=35.102 E(BOND)=2224.156 E(ANGL)=1992.801 | | E(DIHE)=1524.952 E(IMPR)=232.384 E(VDW )=323.435 E(ELEC)=-15250.905 | | E(HARM)=0.000 E(CDIH)=14.427 E(NCS )=0.000 E(NOE )=32.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.345 E(kin)=45.711 temperature=3.209 | | Etotal =61.765 grad(E)=0.220 E(BOND)=32.389 E(ANGL)=27.442 | | E(DIHE)=15.892 E(IMPR)=6.088 E(VDW )=20.441 E(ELEC)=29.278 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=7.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1226.190 E(kin)=7133.056 temperature=500.735 | | Etotal =-8359.246 grad(E)=35.690 E(BOND)=2289.051 E(ANGL)=2032.614 | | E(DIHE)=1559.727 E(IMPR)=227.255 E(VDW )=402.825 E(ELEC)=-14916.818 | | E(HARM)=0.000 E(CDIH)=15.330 E(NCS )=0.000 E(NOE )=30.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=467.128 E(kin)=51.849 temperature=3.640 | | Etotal =467.968 grad(E)=0.598 E(BOND)=71.964 E(ANGL)=48.031 | | E(DIHE)=75.895 E(IMPR)=16.554 E(VDW )=87.463 E(ELEC)=317.180 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=6.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1821.954 E(kin)=7155.194 temperature=502.289 | | Etotal =-8977.148 grad(E)=35.350 E(BOND)=2220.286 E(ANGL)=1962.927 | | E(DIHE)=1477.725 E(IMPR)=222.203 E(VDW )=282.300 E(ELEC)=-15191.672 | | E(HARM)=0.000 E(CDIH)=12.437 E(NCS )=0.000 E(NOE )=36.646 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1814.763 E(kin)=7117.674 temperature=499.655 | | Etotal =-8932.437 grad(E)=35.086 E(BOND)=2229.295 E(ANGL)=1971.597 | | E(DIHE)=1490.624 E(IMPR)=232.368 E(VDW )=319.405 E(ELEC)=-15227.628 | | E(HARM)=0.000 E(CDIH)=13.523 E(NCS )=0.000 E(NOE )=38.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.189 E(kin)=60.854 temperature=4.272 | | Etotal =74.141 grad(E)=0.220 E(BOND)=33.748 E(ANGL)=38.563 | | E(DIHE)=14.430 E(IMPR)=5.154 E(VDW )=13.525 E(ELEC)=38.578 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=4.516 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1258.888 E(kin)=7132.201 temperature=500.675 | | Etotal =-8391.090 grad(E)=35.656 E(BOND)=2285.731 E(ANGL)=2029.224 | | E(DIHE)=1555.888 E(IMPR)=227.539 E(VDW )=398.190 E(ELEC)=-14934.085 | | E(HARM)=0.000 E(CDIH)=15.230 E(NCS )=0.000 E(NOE )=31.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=473.749 E(kin)=52.508 temperature=3.686 | | Etotal =473.679 grad(E)=0.600 E(BOND)=71.706 E(ANGL)=49.566 | | E(DIHE)=75.512 E(IMPR)=16.176 E(VDW )=87.178 E(ELEC)=316.490 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=6.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1647.789 E(kin)=7135.707 temperature=500.921 | | Etotal =-8783.495 grad(E)=35.105 E(BOND)=2221.377 E(ANGL)=2004.285 | | E(DIHE)=1485.061 E(IMPR)=239.154 E(VDW )=316.278 E(ELEC)=-15095.542 | | E(HARM)=0.000 E(CDIH)=14.431 E(NCS )=0.000 E(NOE )=31.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1743.592 E(kin)=7099.622 temperature=498.388 | | Etotal =-8843.214 grad(E)=35.169 E(BOND)=2234.524 E(ANGL)=2014.888 | | E(DIHE)=1486.787 E(IMPR)=236.783 E(VDW )=297.168 E(ELEC)=-15160.307 | | E(HARM)=0.000 E(CDIH)=16.389 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)=68.918 E(kin)=34.862 temperature=2.447 | | Etotal =75.298 grad(E)=0.235 E(BOND)=34.957 E(ANGL)=33.116 | | E(DIHE)=5.646 E(IMPR)=5.848 E(VDW )=19.832 E(ELEC)=46.130 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=4.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1284.399 E(kin)=7130.487 temperature=500.554 | | Etotal =-8414.886 grad(E)=35.631 E(BOND)=2283.036 E(ANGL)=2028.469 | | E(DIHE)=1552.251 E(IMPR)=228.025 E(VDW )=392.873 E(ELEC)=-14945.992 | | E(HARM)=0.000 E(CDIH)=15.291 E(NCS )=0.000 E(NOE )=31.161 | | 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 950 steps ----------------------- | E(kin)+E(total)=473.909 E(kin)=52.239 temperature=3.667 | | Etotal =472.286 grad(E)=0.596 E(BOND)=71.177 E(ANGL)=48.943 | | E(DIHE)=75.112 E(IMPR)=15.936 E(VDW )=87.918 E(ELEC)=312.342 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=6.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1680.675 E(kin)=7082.327 temperature=497.174 | | Etotal =-8763.002 grad(E)=35.449 E(BOND)=2256.285 E(ANGL)=2038.849 | | E(DIHE)=1482.108 E(IMPR)=240.066 E(VDW )=389.973 E(ELEC)=-15215.780 | | E(HARM)=0.000 E(CDIH)=12.089 E(NCS )=0.000 E(NOE )=33.407 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1672.197 E(kin)=7126.123 temperature=500.248 | | Etotal =-8798.320 grad(E)=35.252 E(BOND)=2237.661 E(ANGL)=1986.297 | | E(DIHE)=1501.187 E(IMPR)=243.013 E(VDW )=321.442 E(ELEC)=-15128.630 | | E(HARM)=0.000 E(CDIH)=15.180 E(NCS )=0.000 E(NOE )=25.531 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.315 E(kin)=40.472 temperature=2.841 | | Etotal =43.735 grad(E)=0.187 E(BOND)=29.419 E(ANGL)=37.561 | | E(DIHE)=13.031 E(IMPR)=4.602 E(VDW )=28.117 E(ELEC)=41.482 | | E(HARM)=0.000 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=4.569 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1303.789 E(kin)=7130.268 temperature=500.539 | | Etotal =-8434.057 grad(E)=35.612 E(BOND)=2280.767 E(ANGL)=2026.361 | | E(DIHE)=1549.698 E(IMPR)=228.775 E(VDW )=389.302 E(ELEC)=-14955.124 | | E(HARM)=0.000 E(CDIH)=15.285 E(NCS )=0.000 E(NOE )=30.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=469.615 E(kin)=51.723 temperature=3.631 | | Etotal =467.953 grad(E)=0.588 E(BOND)=70.384 E(ANGL)=49.302 | | E(DIHE)=74.108 E(IMPR)=15.906 E(VDW )=87.321 E(ELEC)=307.165 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=6.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1857.586 E(kin)=7087.836 temperature=497.560 | | Etotal =-8945.422 grad(E)=35.483 E(BOND)=2265.773 E(ANGL)=1996.997 | | E(DIHE)=1494.227 E(IMPR)=226.748 E(VDW )=218.102 E(ELEC)=-15178.014 | | E(HARM)=0.000 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=25.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1780.030 E(kin)=7146.017 temperature=501.645 | | Etotal =-8926.047 grad(E)=35.110 E(BOND)=2219.967 E(ANGL)=1999.550 | | E(DIHE)=1496.592 E(IMPR)=242.572 E(VDW )=333.179 E(ELEC)=-15259.672 | | E(HARM)=0.000 E(CDIH)=14.225 E(NCS )=0.000 E(NOE )=27.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.439 E(kin)=44.833 temperature=3.147 | | Etotal =84.739 grad(E)=0.418 E(BOND)=40.875 E(ANGL)=35.174 | | E(DIHE)=11.555 E(IMPR)=6.608 E(VDW )=43.994 E(ELEC)=49.035 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=6.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1326.467 E(kin)=7131.018 temperature=500.592 | | Etotal =-8457.485 grad(E)=35.588 E(BOND)=2277.872 E(ANGL)=2025.084 | | E(DIHE)=1547.169 E(IMPR)=229.432 E(VDW )=386.629 E(ELEC)=-14969.626 | | E(HARM)=0.000 E(CDIH)=15.235 E(NCS )=0.000 E(NOE )=30.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=469.674 E(kin)=51.525 temperature=3.617 | | Etotal =468.905 grad(E)=0.591 E(BOND)=70.465 E(ANGL)=49.056 | | E(DIHE)=73.244 E(IMPR)=15.864 E(VDW )=86.585 E(ELEC)=306.885 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=6.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1872.823 E(kin)=7162.003 temperature=502.767 | | Etotal =-9034.826 grad(E)=34.716 E(BOND)=2182.948 E(ANGL)=1940.262 | | E(DIHE)=1490.990 E(IMPR)=220.228 E(VDW )=249.780 E(ELEC)=-15158.222 | | E(HARM)=0.000 E(CDIH)=13.921 E(NCS )=0.000 E(NOE )=25.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1874.212 E(kin)=7124.054 temperature=500.103 | | Etotal =-8998.267 grad(E)=34.974 E(BOND)=2203.729 E(ANGL)=1983.909 | | E(DIHE)=1489.087 E(IMPR)=225.170 E(VDW )=244.033 E(ELEC)=-15186.063 | | E(HARM)=0.000 E(CDIH)=16.147 E(NCS )=0.000 E(NOE )=25.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.085 E(kin)=43.637 temperature=3.063 | | Etotal =49.967 grad(E)=0.352 E(BOND)=25.786 E(ANGL)=36.666 | | E(DIHE)=4.464 E(IMPR)=3.312 E(VDW )=24.754 E(ELEC)=24.612 | | E(HARM)=0.000 E(CDIH)=4.647 E(NCS )=0.000 E(NOE )=2.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1351.365 E(kin)=7130.702 temperature=500.569 | | Etotal =-8482.066 grad(E)=35.560 E(BOND)=2274.502 E(ANGL)=2023.212 | | E(DIHE)=1544.529 E(IMPR)=229.238 E(VDW )=380.148 E(ELEC)=-14979.464 | | E(HARM)=0.000 E(CDIH)=15.276 E(NCS )=0.000 E(NOE )=30.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=472.877 E(kin)=51.213 temperature=3.595 | | Etotal =471.890 grad(E)=0.596 E(BOND)=70.769 E(ANGL)=49.313 | | E(DIHE)=72.582 E(IMPR)=15.540 E(VDW )=89.812 E(ELEC)=303.245 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=6.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1717.519 E(kin)=7173.478 temperature=503.572 | | Etotal =-8890.997 grad(E)=34.743 E(BOND)=2194.142 E(ANGL)=1989.373 | | E(DIHE)=1503.721 E(IMPR)=210.996 E(VDW )=203.906 E(ELEC)=-15035.755 | | E(HARM)=0.000 E(CDIH)=13.281 E(NCS )=0.000 E(NOE )=29.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1788.451 E(kin)=7103.572 temperature=498.665 | | Etotal =-8892.024 grad(E)=35.082 E(BOND)=2217.421 E(ANGL)=1960.994 | | E(DIHE)=1501.316 E(IMPR)=211.275 E(VDW )=223.695 E(ELEC)=-15046.259 | | E(HARM)=0.000 E(CDIH)=14.193 E(NCS )=0.000 E(NOE )=25.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.341 E(kin)=36.138 temperature=2.537 | | Etotal =54.897 grad(E)=0.268 E(BOND)=28.594 E(ANGL)=35.132 | | E(DIHE)=7.413 E(IMPR)=6.495 E(VDW )=21.587 E(ELEC)=58.824 | | E(HARM)=0.000 E(CDIH)=3.633 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1370.368 E(kin)=7129.522 temperature=500.487 | | Etotal =-8499.891 grad(E)=35.539 E(BOND)=2272.020 E(ANGL)=2020.507 | | E(DIHE)=1542.650 E(IMPR)=228.457 E(VDW )=373.345 E(ELEC)=-14982.368 | | E(HARM)=0.000 E(CDIH)=15.229 E(NCS )=0.000 E(NOE )=30.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=471.102 E(kin)=50.953 temperature=3.577 | | Etotal =469.168 grad(E)=0.594 E(BOND)=70.439 E(ANGL)=50.405 | | E(DIHE)=71.548 E(IMPR)=15.692 E(VDW )=93.562 E(ELEC)=297.145 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=6.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1768.369 E(kin)=7177.043 temperature=503.823 | | Etotal =-8945.412 grad(E)=35.091 E(BOND)=2202.415 E(ANGL)=1936.604 | | E(DIHE)=1505.525 E(IMPR)=215.985 E(VDW )=223.785 E(ELEC)=-15076.425 | | E(HARM)=0.000 E(CDIH)=12.180 E(NCS )=0.000 E(NOE )=34.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1719.407 E(kin)=7129.784 temperature=500.505 | | Etotal =-8849.191 grad(E)=35.153 E(BOND)=2221.768 E(ANGL)=2018.139 | | E(DIHE)=1502.892 E(IMPR)=230.547 E(VDW )=221.088 E(ELEC)=-15091.024 | | E(HARM)=0.000 E(CDIH)=15.562 E(NCS )=0.000 E(NOE )=31.837 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.888 E(kin)=53.062 temperature=3.725 | | Etotal =66.375 grad(E)=0.409 E(BOND)=38.640 E(ANGL)=46.791 | | E(DIHE)=8.235 E(IMPR)=11.498 E(VDW )=25.969 E(ELEC)=24.959 | | E(HARM)=0.000 E(CDIH)=3.070 E(NCS )=0.000 E(NOE )=3.322 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-1384.912 E(kin)=7129.533 temperature=500.487 | | Etotal =-8514.445 grad(E)=35.523 E(BOND)=2269.926 E(ANGL)=2020.408 | | E(DIHE)=1540.993 E(IMPR)=228.544 E(VDW )=367.001 E(ELEC)=-14986.895 | | E(HARM)=0.000 E(CDIH)=15.243 E(NCS )=0.000 E(NOE )=30.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=466.488 E(kin)=51.042 temperature=3.583 | | Etotal =464.761 grad(E)=0.592 E(BOND)=70.128 E(ANGL)=50.262 | | E(DIHE)=70.511 E(IMPR)=15.546 E(VDW )=96.658 E(ELEC)=291.742 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=6.708 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1753.075 E(kin)=7128.630 temperature=500.424 | | Etotal =-8881.705 grad(E)=34.937 E(BOND)=2151.039 E(ANGL)=2006.961 | | E(DIHE)=1504.037 E(IMPR)=216.545 E(VDW )=235.057 E(ELEC)=-15043.001 | | E(HARM)=0.000 E(CDIH)=8.361 E(NCS )=0.000 E(NOE )=39.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1787.188 E(kin)=7119.208 temperature=499.763 | | Etotal =-8906.395 grad(E)=35.131 E(BOND)=2214.751 E(ANGL)=1995.854 | | E(DIHE)=1505.061 E(IMPR)=218.983 E(VDW )=216.219 E(ELEC)=-15109.828 | | E(HARM)=0.000 E(CDIH)=17.810 E(NCS )=0.000 E(NOE )=34.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.308 E(kin)=36.794 temperature=2.583 | | Etotal =41.508 grad(E)=0.300 E(BOND)=29.833 E(ANGL)=32.157 | | E(DIHE)=14.299 E(IMPR)=5.176 E(VDW )=18.216 E(ELEC)=36.450 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=7.236 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1401.003 E(kin)=7129.120 temperature=500.458 | | Etotal =-8530.123 grad(E)=35.507 E(BOND)=2267.719 E(ANGL)=2019.426 | | E(DIHE)=1539.556 E(IMPR)=228.162 E(VDW )=360.970 E(ELEC)=-14991.813 | | E(HARM)=0.000 E(CDIH)=15.346 E(NCS )=0.000 E(NOE )=30.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=463.822 E(kin)=50.590 temperature=3.551 | | Etotal =461.878 grad(E)=0.589 E(BOND)=69.812 E(ANGL)=49.897 | | E(DIHE)=69.503 E(IMPR)=15.381 E(VDW )=99.274 E(ELEC)=286.954 | | E(HARM)=0.000 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=6.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1758.795 E(kin)=7038.179 temperature=494.074 | | Etotal =-8796.973 grad(E)=35.338 E(BOND)=2234.130 E(ANGL)=1966.193 | | E(DIHE)=1513.223 E(IMPR)=230.488 E(VDW )=294.041 E(ELEC)=-15089.155 | | E(HARM)=0.000 E(CDIH)=18.140 E(NCS )=0.000 E(NOE )=35.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1733.258 E(kin)=7121.455 temperature=499.920 | | Etotal =-8854.713 grad(E)=35.221 E(BOND)=2226.108 E(ANGL)=1961.234 | | E(DIHE)=1507.604 E(IMPR)=223.898 E(VDW )=252.373 E(ELEC)=-15081.060 | | E(HARM)=0.000 E(CDIH)=15.277 E(NCS )=0.000 E(NOE )=39.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.304 E(kin)=42.449 temperature=2.980 | | Etotal =47.243 grad(E)=0.302 E(BOND)=32.404 E(ANGL)=25.622 | | E(DIHE)=6.301 E(IMPR)=10.179 E(VDW )=33.903 E(ELEC)=30.779 | | E(HARM)=0.000 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=3.191 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1413.782 E(kin)=7128.825 temperature=500.438 | | Etotal =-8542.607 grad(E)=35.496 E(BOND)=2266.119 E(ANGL)=2017.188 | | E(DIHE)=1538.327 E(IMPR)=227.998 E(VDW )=356.793 E(ELEC)=-14995.245 | | E(HARM)=0.000 E(CDIH)=15.343 E(NCS )=0.000 E(NOE )=30.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=459.306 E(kin)=50.323 temperature=3.533 | | Etotal =457.283 grad(E)=0.583 E(BOND)=69.215 E(ANGL)=50.443 | | E(DIHE)=68.441 E(IMPR)=15.236 E(VDW )=99.783 E(ELEC)=281.969 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=6.920 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1698.632 E(kin)=7127.258 temperature=500.328 | | Etotal =-8825.890 grad(E)=35.261 E(BOND)=2246.055 E(ANGL)=2055.964 | | E(DIHE)=1514.160 E(IMPR)=222.886 E(VDW )=196.794 E(ELEC)=-15102.202 | | E(HARM)=0.000 E(CDIH)=10.080 E(NCS )=0.000 E(NOE )=30.373 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1703.415 E(kin)=7118.019 temperature=499.679 | | Etotal =-8821.433 grad(E)=35.166 E(BOND)=2221.689 E(ANGL)=2020.640 | | E(DIHE)=1515.858 E(IMPR)=220.988 E(VDW )=251.690 E(ELEC)=-15100.749 | | E(HARM)=0.000 E(CDIH)=15.223 E(NCS )=0.000 E(NOE )=33.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.621 E(kin)=28.351 temperature=1.990 | | Etotal =26.045 grad(E)=0.188 E(BOND)=28.929 E(ANGL)=43.772 | | E(DIHE)=11.300 E(IMPR)=6.566 E(VDW )=38.007 E(ELEC)=20.396 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=4.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1424.509 E(kin)=7128.425 temperature=500.410 | | Etotal =-8552.934 grad(E)=35.484 E(BOND)=2264.473 E(ANGL)=2017.316 | | E(DIHE)=1537.495 E(IMPR)=227.738 E(VDW )=352.900 E(ELEC)=-14999.153 | | E(HARM)=0.000 E(CDIH)=15.339 E(NCS )=0.000 E(NOE )=30.958 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=454.034 E(kin)=49.725 temperature=3.491 | | Etotal =451.842 grad(E)=0.576 E(BOND)=68.663 E(ANGL)=50.216 | | E(DIHE)=67.331 E(IMPR)=15.063 E(VDW )=100.177 E(ELEC)=277.442 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=6.863 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1802.180 E(kin)=7120.376 temperature=499.845 | | Etotal =-8922.556 grad(E)=35.167 E(BOND)=2277.165 E(ANGL)=1964.310 | | E(DIHE)=1490.068 E(IMPR)=237.503 E(VDW )=212.535 E(ELEC)=-15161.539 | | E(HARM)=0.000 E(CDIH)=14.717 E(NCS )=0.000 E(NOE )=42.686 | | 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)=-1792.498 E(kin)=7135.661 temperature=500.918 | | Etotal =-8928.159 grad(E)=35.017 E(BOND)=2204.716 E(ANGL)=2010.118 | | E(DIHE)=1494.799 E(IMPR)=228.188 E(VDW )=153.130 E(ELEC)=-15069.968 | | E(HARM)=0.000 E(CDIH)=12.081 E(NCS )=0.000 E(NOE )=38.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.140 E(kin)=36.990 temperature=2.597 | | Etotal =35.175 grad(E)=0.257 E(BOND)=32.451 E(ANGL)=17.070 | | E(DIHE)=12.189 E(IMPR)=9.121 E(VDW )=32.843 E(ELEC)=37.177 | | E(HARM)=0.000 E(CDIH)=2.994 E(NCS )=0.000 E(NOE )=4.715 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1437.651 E(kin)=7128.683 temperature=500.428 | | Etotal =-8566.335 grad(E)=35.467 E(BOND)=2262.339 E(ANGL)=2017.059 | | E(DIHE)=1535.970 E(IMPR)=227.754 E(VDW )=345.766 E(ELEC)=-15001.682 | | E(HARM)=0.000 E(CDIH)=15.222 E(NCS )=0.000 E(NOE )=31.237 | | 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 1400 steps ----------------------- | E(kin)+E(total)=451.093 E(kin)=49.345 temperature=3.464 | | Etotal =449.180 grad(E)=0.575 E(BOND)=68.606 E(ANGL)=49.434 | | E(DIHE)=66.630 E(IMPR)=14.892 E(VDW )=105.309 E(ELEC)=272.850 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=6.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1732.811 E(kin)=7163.471 temperature=502.870 | | Etotal =-8896.281 grad(E)=35.113 E(BOND)=2213.301 E(ANGL)=1962.686 | | E(DIHE)=1495.869 E(IMPR)=232.815 E(VDW )=325.261 E(ELEC)=-15192.165 | | E(HARM)=0.000 E(CDIH)=22.768 E(NCS )=0.000 E(NOE )=43.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1754.988 E(kin)=7114.625 temperature=499.441 | | Etotal =-8869.613 grad(E)=35.090 E(BOND)=2217.358 E(ANGL)=1982.533 | | E(DIHE)=1486.649 E(IMPR)=241.425 E(VDW )=253.678 E(ELEC)=-15102.091 | | E(HARM)=0.000 E(CDIH)=17.821 E(NCS )=0.000 E(NOE )=33.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.538 E(kin)=37.756 temperature=2.650 | | Etotal =51.646 grad(E)=0.252 E(BOND)=35.483 E(ANGL)=25.217 | | E(DIHE)=7.410 E(IMPR)=7.350 E(VDW )=41.182 E(ELEC)=52.140 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=5.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1448.594 E(kin)=7128.199 temperature=500.394 | | Etotal =-8576.793 grad(E)=35.454 E(BOND)=2260.788 E(ANGL)=2015.868 | | E(DIHE)=1534.269 E(IMPR)=228.225 E(VDW )=342.590 E(ELEC)=-15005.144 | | E(HARM)=0.000 E(CDIH)=15.312 E(NCS )=0.000 E(NOE )=31.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=447.080 E(kin)=49.058 temperature=3.444 | | Etotal =444.927 grad(E)=0.571 E(BOND)=68.230 E(ANGL)=49.204 | | E(DIHE)=66.102 E(IMPR)=14.907 E(VDW )=105.111 E(ELEC)=268.904 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=6.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1920.989 E(kin)=7166.098 temperature=503.054 | | Etotal =-9087.088 grad(E)=34.454 E(BOND)=2230.674 E(ANGL)=1915.771 | | E(DIHE)=1459.357 E(IMPR)=226.738 E(VDW )=216.796 E(ELEC)=-15187.253 | | E(HARM)=0.000 E(CDIH)=12.270 E(NCS )=0.000 E(NOE )=38.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1814.887 E(kin)=7144.702 temperature=501.552 | | Etotal =-8959.589 grad(E)=35.086 E(BOND)=2218.957 E(ANGL)=1969.223 | | E(DIHE)=1479.730 E(IMPR)=225.996 E(VDW )=298.563 E(ELEC)=-15202.062 | | E(HARM)=0.000 E(CDIH)=12.920 E(NCS )=0.000 E(NOE )=37.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.671 E(kin)=45.530 temperature=3.196 | | Etotal =69.728 grad(E)=0.360 E(BOND)=39.244 E(ANGL)=22.898 | | E(DIHE)=14.690 E(IMPR)=4.433 E(VDW )=32.228 E(ELEC)=39.611 | | E(HARM)=0.000 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=7.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1460.804 E(kin)=7128.749 temperature=500.432 | | Etotal =-8589.553 grad(E)=35.442 E(BOND)=2259.393 E(ANGL)=2014.314 | | E(DIHE)=1532.451 E(IMPR)=228.151 E(VDW )=341.123 E(ELEC)=-15011.708 | | E(HARM)=0.000 E(CDIH)=15.232 E(NCS )=0.000 E(NOE )=31.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=444.541 E(kin)=49.034 temperature=3.442 | | Etotal =442.995 grad(E)=0.569 E(BOND)=67.881 E(ANGL)=49.274 | | E(DIHE)=65.778 E(IMPR)=14.684 E(VDW )=103.813 E(ELEC)=266.835 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=6.991 | | 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 572121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1879.271 E(kin)=7210.245 temperature=506.153 | | Etotal =-9089.515 grad(E)=34.405 E(BOND)=2179.184 E(ANGL)=1949.924 | | E(DIHE)=1487.722 E(IMPR)=215.577 E(VDW )=225.042 E(ELEC)=-15200.678 | | E(HARM)=0.000 E(CDIH)=24.650 E(NCS )=0.000 E(NOE )=29.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1935.196 E(kin)=7118.765 temperature=499.732 | | Etotal =-9053.961 grad(E)=34.936 E(BOND)=2202.623 E(ANGL)=1985.574 | | E(DIHE)=1470.227 E(IMPR)=218.954 E(VDW )=159.128 E(ELEC)=-15139.229 | | E(HARM)=0.000 E(CDIH)=14.093 E(NCS )=0.000 E(NOE )=34.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.422 E(kin)=62.910 temperature=4.416 | | Etotal =79.351 grad(E)=0.421 E(BOND)=40.307 E(ANGL)=31.718 | | E(DIHE)=10.470 E(IMPR)=4.536 E(VDW )=44.178 E(ELEC)=24.780 | | E(HARM)=0.000 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=5.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1476.107 E(kin)=7128.427 temperature=500.410 | | Etotal =-8604.534 grad(E)=35.426 E(BOND)=2257.562 E(ANGL)=2013.386 | | E(DIHE)=1530.444 E(IMPR)=227.854 E(VDW )=335.252 E(ELEC)=-15015.822 | | E(HARM)=0.000 E(CDIH)=15.195 E(NCS )=0.000 E(NOE )=31.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=445.361 E(kin)=49.574 temperature=3.480 | | Etotal =443.678 grad(E)=0.572 E(BOND)=67.913 E(ANGL)=49.070 | | E(DIHE)=65.663 E(IMPR)=14.559 E(VDW )=107.361 E(ELEC)=263.499 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=6.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1842.769 E(kin)=7097.908 temperature=498.267 | | Etotal =-8940.676 grad(E)=34.718 E(BOND)=2212.146 E(ANGL)=1988.426 | | E(DIHE)=1505.419 E(IMPR)=231.255 E(VDW )=215.494 E(ELEC)=-15141.056 | | E(HARM)=0.000 E(CDIH)=9.024 E(NCS )=0.000 E(NOE )=38.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1829.426 E(kin)=7115.797 temperature=499.523 | | Etotal =-8945.223 grad(E)=35.015 E(BOND)=2206.457 E(ANGL)=1985.209 | | E(DIHE)=1484.508 E(IMPR)=222.311 E(VDW )=215.980 E(ELEC)=-15106.892 | | E(HARM)=0.000 E(CDIH)=13.957 E(NCS )=0.000 E(NOE )=33.247 | | 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)=48.407 E(kin)=62.291 temperature=4.373 | | Etotal =70.692 grad(E)=0.269 E(BOND)=36.784 E(ANGL)=48.579 | | E(DIHE)=13.149 E(IMPR)=6.125 E(VDW )=18.843 E(ELEC)=40.693 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=4.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1487.148 E(kin)=7128.032 temperature=500.382 | | Etotal =-8615.180 grad(E)=35.413 E(BOND)=2255.965 E(ANGL)=2012.506 | | E(DIHE)=1529.009 E(IMPR)=227.681 E(VDW )=331.525 E(ELEC)=-15018.668 | | E(HARM)=0.000 E(CDIH)=15.157 E(NCS )=0.000 E(NOE )=31.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=442.719 E(kin)=50.068 temperature=3.515 | | Etotal =440.873 grad(E)=0.569 E(BOND)=67.745 E(ANGL)=49.299 | | E(DIHE)=65.163 E(IMPR)=14.403 E(VDW )=107.740 E(ELEC)=259.932 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=6.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1769.599 E(kin)=7072.916 temperature=496.513 | | Etotal =-8842.514 grad(E)=35.135 E(BOND)=2207.001 E(ANGL)=2007.875 | | E(DIHE)=1509.887 E(IMPR)=230.230 E(VDW )=169.168 E(ELEC)=-15009.238 | | E(HARM)=0.000 E(CDIH)=12.007 E(NCS )=0.000 E(NOE )=30.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1805.067 E(kin)=7113.537 temperature=499.365 | | Etotal =-8918.604 grad(E)=35.099 E(BOND)=2220.649 E(ANGL)=1940.950 | | E(DIHE)=1500.788 E(IMPR)=222.408 E(VDW )=220.796 E(ELEC)=-15077.618 | | E(HARM)=0.000 E(CDIH)=13.823 E(NCS )=0.000 E(NOE )=39.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.550 E(kin)=43.307 temperature=3.040 | | Etotal =46.363 grad(E)=0.184 E(BOND)=28.752 E(ANGL)=39.587 | | E(DIHE)=5.942 E(IMPR)=7.026 E(VDW )=26.917 E(ELEC)=38.711 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=7.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1496.782 E(kin)=7127.593 temperature=500.351 | | Etotal =-8624.375 grad(E)=35.403 E(BOND)=2254.895 E(ANGL)=2010.338 | | E(DIHE)=1528.154 E(IMPR)=227.521 E(VDW )=328.169 E(ELEC)=-15020.454 | | E(HARM)=0.000 E(CDIH)=15.116 E(NCS )=0.000 E(NOE )=31.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=439.369 E(kin)=49.939 temperature=3.506 | | Etotal =437.320 grad(E)=0.564 E(BOND)=67.172 E(ANGL)=50.544 | | E(DIHE)=64.358 E(IMPR)=14.264 E(VDW )=107.882 E(ELEC)=256.251 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=7.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1798.447 E(kin)=7128.215 temperature=500.395 | | Etotal =-8926.662 grad(E)=35.190 E(BOND)=2186.562 E(ANGL)=1969.436 | | E(DIHE)=1478.792 E(IMPR)=237.769 E(VDW )=165.629 E(ELEC)=-15014.232 | | E(HARM)=0.000 E(CDIH)=18.609 E(NCS )=0.000 E(NOE )=30.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1784.317 E(kin)=7128.794 temperature=500.436 | | Etotal =-8913.111 grad(E)=35.101 E(BOND)=2211.908 E(ANGL)=1951.313 | | E(DIHE)=1489.645 E(IMPR)=234.516 E(VDW )=186.612 E(ELEC)=-15039.768 | | E(HARM)=0.000 E(CDIH)=17.970 E(NCS )=0.000 E(NOE )=34.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.391 E(kin)=37.119 temperature=2.606 | | Etotal =41.138 grad(E)=0.226 E(BOND)=29.418 E(ANGL)=26.570 | | E(DIHE)=10.492 E(IMPR)=4.422 E(VDW )=13.911 E(ELEC)=34.372 | | E(HARM)=0.000 E(CDIH)=6.324 E(NCS )=0.000 E(NOE )=3.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1505.239 E(kin)=7127.628 temperature=500.354 | | Etotal =-8632.867 grad(E)=35.395 E(BOND)=2253.631 E(ANGL)=2008.602 | | E(DIHE)=1527.021 E(IMPR)=227.727 E(VDW )=324.006 E(ELEC)=-15021.022 | | E(HARM)=0.000 E(CDIH)=15.200 E(NCS )=0.000 E(NOE )=31.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=435.597 E(kin)=49.609 temperature=3.483 | | Etotal =433.652 grad(E)=0.559 E(BOND)=66.765 E(ANGL)=50.988 | | E(DIHE)=63.763 E(IMPR)=14.123 E(VDW )=108.967 E(ELEC)=252.545 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=7.018 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1844.487 E(kin)=7139.103 temperature=501.159 | | Etotal =-8983.590 grad(E)=35.063 E(BOND)=2244.079 E(ANGL)=1894.949 | | E(DIHE)=1458.726 E(IMPR)=222.261 E(VDW )=271.923 E(ELEC)=-15114.790 | | E(HARM)=0.000 E(CDIH)=8.334 E(NCS )=0.000 E(NOE )=30.928 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1801.361 E(kin)=7127.727 temperature=500.361 | | Etotal =-8929.089 grad(E)=35.117 E(BOND)=2207.884 E(ANGL)=1956.790 | | E(DIHE)=1471.892 E(IMPR)=223.305 E(VDW )=203.153 E(ELEC)=-15032.341 | | E(HARM)=0.000 E(CDIH)=13.157 E(NCS )=0.000 E(NOE )=27.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.152 E(kin)=37.975 temperature=2.666 | | Etotal =45.417 grad(E)=0.305 E(BOND)=40.739 E(ANGL)=40.005 | | E(DIHE)=12.857 E(IMPR)=5.915 E(VDW )=37.755 E(ELEC)=38.606 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=3.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1513.699 E(kin)=7127.631 temperature=500.354 | | Etotal =-8641.330 grad(E)=35.387 E(BOND)=2252.324 E(ANGL)=2007.121 | | E(DIHE)=1525.446 E(IMPR)=227.601 E(VDW )=320.553 E(ELEC)=-15021.346 | | E(HARM)=0.000 E(CDIH)=15.142 E(NCS )=0.000 E(NOE )=31.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=432.168 E(kin)=49.315 temperature=3.462 | | Etotal =430.320 grad(E)=0.556 E(BOND)=66.601 E(ANGL)=51.437 | | E(DIHE)=63.550 E(IMPR)=13.975 E(VDW )=109.457 E(ELEC)=249.004 | | E(HARM)=0.000 E(CDIH)=4.525 E(NCS )=0.000 E(NOE )=6.990 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1809.199 E(kin)=7159.681 temperature=502.604 | | Etotal =-8968.880 grad(E)=35.157 E(BOND)=2243.606 E(ANGL)=1871.638 | | E(DIHE)=1481.973 E(IMPR)=210.640 E(VDW )=156.526 E(ELEC)=-14982.524 | | E(HARM)=0.000 E(CDIH)=18.022 E(NCS )=0.000 E(NOE )=31.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1851.450 E(kin)=7119.109 temperature=499.756 | | Etotal =-8970.559 grad(E)=35.135 E(BOND)=2210.513 E(ANGL)=1954.117 | | E(DIHE)=1472.396 E(IMPR)=224.660 E(VDW )=161.363 E(ELEC)=-15036.821 | | E(HARM)=0.000 E(CDIH)=13.755 E(NCS )=0.000 E(NOE )=29.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.507 E(kin)=42.989 temperature=3.018 | | Etotal =49.223 grad(E)=0.184 E(BOND)=36.740 E(ANGL)=35.971 | | E(DIHE)=8.303 E(IMPR)=7.810 E(VDW )=50.444 E(ELEC)=58.083 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=4.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1523.081 E(kin)=7127.394 temperature=500.337 | | Etotal =-8650.476 grad(E)=35.380 E(BOND)=2251.162 E(ANGL)=2005.649 | | E(DIHE)=1523.972 E(IMPR)=227.519 E(VDW )=316.131 E(ELEC)=-15021.776 | | E(HARM)=0.000 E(CDIH)=15.103 E(NCS )=0.000 E(NOE )=31.763 | | 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 1800 steps ----------------------- | E(kin)+E(total)=429.749 E(kin)=49.170 temperature=3.452 | | Etotal =427.815 grad(E)=0.550 E(BOND)=66.311 E(ANGL)=51.808 | | E(DIHE)=63.280 E(IMPR)=13.849 E(VDW )=111.369 E(ELEC)=245.725 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=6.942 | | 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 571758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1775.712 E(kin)=7227.587 temperature=507.371 | | Etotal =-9003.299 grad(E)=34.874 E(BOND)=2256.901 E(ANGL)=1842.205 | | E(DIHE)=1500.381 E(IMPR)=229.728 E(VDW )=155.825 E(ELEC)=-15026.678 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=32.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1738.652 E(kin)=7119.117 temperature=499.756 | | Etotal =-8857.769 grad(E)=35.292 E(BOND)=2222.393 E(ANGL)=1956.120 | | E(DIHE)=1491.532 E(IMPR)=223.366 E(VDW )=156.065 E(ELEC)=-14950.788 | | E(HARM)=0.000 E(CDIH)=12.626 E(NCS )=0.000 E(NOE )=30.918 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.421 E(kin)=53.032 temperature=3.723 | | Etotal =57.347 grad(E)=0.351 E(BOND)=31.284 E(ANGL)=44.593 | | E(DIHE)=8.734 E(IMPR)=5.100 E(VDW )=43.623 E(ELEC)=68.262 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=4.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1528.908 E(kin)=7127.171 temperature=500.322 | | Etotal =-8656.078 grad(E)=35.377 E(BOND)=2250.385 E(ANGL)=2004.310 | | E(DIHE)=1523.095 E(IMPR)=227.407 E(VDW )=311.805 E(ELEC)=-15019.857 | | E(HARM)=0.000 E(CDIH)=15.036 E(NCS )=0.000 E(NOE )=31.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=425.380 E(kin)=49.297 temperature=3.461 | | Etotal =423.436 grad(E)=0.546 E(BOND)=65.777 E(ANGL)=52.247 | | E(DIHE)=62.657 E(IMPR)=13.703 E(VDW )=113.106 E(ELEC)=242.914 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=6.881 | | 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 571521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1901.182 E(kin)=7082.902 temperature=497.214 | | Etotal =-8984.084 grad(E)=35.354 E(BOND)=2222.225 E(ANGL)=1993.965 | | E(DIHE)=1463.128 E(IMPR)=236.432 E(VDW )=221.413 E(ELEC)=-15164.900 | | E(HARM)=0.000 E(CDIH)=12.219 E(NCS )=0.000 E(NOE )=31.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1816.062 E(kin)=7136.254 temperature=500.959 | | Etotal =-8952.316 grad(E)=35.216 E(BOND)=2220.132 E(ANGL)=1961.473 | | E(DIHE)=1499.348 E(IMPR)=223.045 E(VDW )=220.903 E(ELEC)=-15122.972 | | E(HARM)=0.000 E(CDIH)=12.769 E(NCS )=0.000 E(NOE )=32.985 | | 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)=57.787 E(kin)=59.253 temperature=4.159 | | Etotal =86.209 grad(E)=0.507 E(BOND)=32.259 E(ANGL)=44.224 | | E(DIHE)=17.011 E(IMPR)=9.172 E(VDW )=32.739 E(ELEC)=74.812 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=4.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1536.464 E(kin)=7127.410 temperature=500.338 | | Etotal =-8663.874 grad(E)=35.373 E(BOND)=2249.588 E(ANGL)=2003.183 | | E(DIHE)=1522.471 E(IMPR)=227.292 E(VDW )=309.413 E(ELEC)=-15022.570 | | E(HARM)=0.000 E(CDIH)=14.977 E(NCS )=0.000 E(NOE )=31.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=422.359 E(kin)=49.606 temperature=3.482 | | Etotal =420.742 grad(E)=0.546 E(BOND)=65.296 E(ANGL)=52.502 | | E(DIHE)=62.005 E(IMPR)=13.621 E(VDW )=112.678 E(ELEC)=240.570 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=6.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1718.435 E(kin)=7058.993 temperature=495.536 | | Etotal =-8777.428 grad(E)=35.865 E(BOND)=2251.728 E(ANGL)=2023.158 | | E(DIHE)=1494.095 E(IMPR)=238.325 E(VDW )=189.781 E(ELEC)=-15026.936 | | E(HARM)=0.000 E(CDIH)=20.378 E(NCS )=0.000 E(NOE )=32.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1797.287 E(kin)=7100.703 temperature=498.464 | | Etotal =-8897.990 grad(E)=35.236 E(BOND)=2224.611 E(ANGL)=1956.168 | | E(DIHE)=1502.695 E(IMPR)=232.175 E(VDW )=205.464 E(ELEC)=-15062.223 | | E(HARM)=0.000 E(CDIH)=13.984 E(NCS )=0.000 E(NOE )=29.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.762 E(kin)=40.454 temperature=2.840 | | Etotal =61.028 grad(E)=0.375 E(BOND)=32.591 E(ANGL)=39.564 | | E(DIHE)=13.063 E(IMPR)=9.159 E(VDW )=19.164 E(ELEC)=47.102 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=3.741 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-1543.152 E(kin)=7126.725 temperature=500.290 | | Etotal =-8669.877 grad(E)=35.369 E(BOND)=2248.948 E(ANGL)=2001.977 | | E(DIHE)=1521.963 E(IMPR)=227.417 E(VDW )=306.747 E(ELEC)=-15023.587 | | E(HARM)=0.000 E(CDIH)=14.951 E(NCS )=0.000 E(NOE )=31.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=419.019 E(kin)=49.572 temperature=3.480 | | Etotal =417.073 grad(E)=0.542 E(BOND)=64.785 E(ANGL)=52.736 | | E(DIHE)=61.321 E(IMPR)=13.547 E(VDW )=112.473 E(ELEC)=237.668 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=6.788 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1649.305 E(kin)=7139.126 temperature=501.161 | | Etotal =-8788.431 grad(E)=35.758 E(BOND)=2272.052 E(ANGL)=1966.268 | | E(DIHE)=1479.002 E(IMPR)=217.658 E(VDW )=125.034 E(ELEC)=-14881.285 | | E(HARM)=0.000 E(CDIH)=15.488 E(NCS )=0.000 E(NOE )=17.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1668.548 E(kin)=7116.572 temperature=499.578 | | Etotal =-8785.119 grad(E)=35.388 E(BOND)=2226.700 E(ANGL)=1993.480 | | E(DIHE)=1482.303 E(IMPR)=224.602 E(VDW )=148.592 E(ELEC)=-14898.934 | | E(HARM)=0.000 E(CDIH)=14.345 E(NCS )=0.000 E(NOE )=23.793 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.372 E(kin)=47.450 temperature=3.331 | | Etotal =52.193 grad(E)=0.384 E(BOND)=24.901 E(ANGL)=39.042 | | E(DIHE)=9.067 E(IMPR)=8.891 E(VDW )=28.180 E(ELEC)=58.151 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=3.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1546.287 E(kin)=7126.471 temperature=500.272 | | Etotal =-8672.758 grad(E)=35.370 E(BOND)=2248.392 E(ANGL)=2001.765 | | E(DIHE)=1520.972 E(IMPR)=227.347 E(VDW )=302.793 E(ELEC)=-15020.471 | | E(HARM)=0.000 E(CDIH)=14.936 E(NCS )=0.000 E(NOE )=31.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=414.235 E(kin)=49.546 temperature=3.478 | | Etotal =412.302 grad(E)=0.539 E(BOND)=64.185 E(ANGL)=52.454 | | E(DIHE)=60.882 E(IMPR)=13.458 E(VDW )=113.857 E(ELEC)=235.664 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=6.839 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4779 SELRPN: 0 atoms have been selected out of 4779 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 4779 SELRPN: 849 atoms have been selected out of 4779 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 4779 SELRPN: 849 atoms have been selected out of 4779 SELRPN: 849 atoms have been selected out of 4779 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 95 atoms have been selected out of 4779 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 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= 14337 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 velocity [A/ps] : -0.01003 -0.02796 -0.00290 ang. mom. [amu A/ps] : 22348.22379 231159.24889-101899.26213 kin. ener. [Kcal/mol] : 0.25438 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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 12499 exclusions, 4287 interactions(1-4) and 8212 GB exclusions NBONDS: found 573012 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)=-409.057 E(kin)=7295.696 temperature=512.152 | | Etotal =-7704.753 grad(E)=35.211 E(BOND)=2226.413 E(ANGL)=2022.519 | | E(DIHE)=2465.003 E(IMPR)=304.721 E(VDW )=125.034 E(ELEC)=-14881.285 | | E(HARM)=0.000 E(CDIH)=15.488 E(NCS )=0.000 E(NOE )=17.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-597.918 E(kin)=7187.781 temperature=504.576 | | Etotal =-7785.699 grad(E)=35.439 E(BOND)=2271.732 E(ANGL)=2033.596 | | E(DIHE)=2363.776 E(IMPR)=279.959 E(VDW )=103.326 E(ELEC)=-14878.181 | | E(HARM)=0.000 E(CDIH)=16.875 E(NCS )=0.000 E(NOE )=23.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-494.778 E(kin)=7145.181 temperature=501.586 | | Etotal =-7639.959 grad(E)=36.050 E(BOND)=2271.087 E(ANGL)=2101.153 | | E(DIHE)=2381.115 E(IMPR)=283.759 E(VDW )=111.321 E(ELEC)=-14829.968 | | E(HARM)=0.000 E(CDIH)=17.003 E(NCS )=0.000 E(NOE )=24.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.147 E(kin)=49.427 temperature=3.470 | | Etotal =69.875 grad(E)=0.493 E(BOND)=33.315 E(ANGL)=49.592 | | E(DIHE)=29.058 E(IMPR)=6.887 E(VDW )=16.892 E(ELEC)=31.303 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=4.942 | | 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 573408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-764.670 E(kin)=7131.151 temperature=500.601 | | Etotal =-7895.821 grad(E)=35.242 E(BOND)=2283.444 E(ANGL)=2044.526 | | E(DIHE)=2330.666 E(IMPR)=270.721 E(VDW )=315.341 E(ELEC)=-15175.275 | | E(HARM)=0.000 E(CDIH)=8.529 E(NCS )=0.000 E(NOE )=26.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-665.587 E(kin)=7141.525 temperature=501.329 | | Etotal =-7807.112 grad(E)=35.818 E(BOND)=2253.903 E(ANGL)=2064.610 | | E(DIHE)=2349.872 E(IMPR)=278.034 E(VDW )=218.543 E(ELEC)=-15012.290 | | E(HARM)=0.000 E(CDIH)=13.378 E(NCS )=0.000 E(NOE )=26.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.576 E(kin)=52.436 temperature=3.681 | | Etotal =84.401 grad(E)=0.535 E(BOND)=34.820 E(ANGL)=40.717 | | E(DIHE)=21.378 E(IMPR)=7.690 E(VDW )=70.174 E(ELEC)=131.213 | | E(HARM)=0.000 E(CDIH)=3.379 E(NCS )=0.000 E(NOE )=9.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-580.183 E(kin)=7143.353 temperature=501.458 | | Etotal =-7723.535 grad(E)=35.934 E(BOND)=2262.495 E(ANGL)=2082.881 | | E(DIHE)=2365.494 E(IMPR)=280.896 E(VDW )=164.932 E(ELEC)=-14921.129 | | E(HARM)=0.000 E(CDIH)=15.190 E(NCS )=0.000 E(NOE )=25.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=99.672 E(kin)=50.987 temperature=3.579 | | Etotal =113.965 grad(E)=0.527 E(BOND)=35.142 E(ANGL)=48.913 | | E(DIHE)=29.912 E(IMPR)=7.841 E(VDW )=74.020 E(ELEC)=131.942 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=7.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-663.072 E(kin)=7196.988 temperature=505.223 | | Etotal =-7860.060 grad(E)=35.146 E(BOND)=2235.185 E(ANGL)=2018.915 | | E(DIHE)=2331.969 E(IMPR)=285.009 E(VDW )=244.969 E(ELEC)=-15037.448 | | E(HARM)=0.000 E(CDIH)=25.327 E(NCS )=0.000 E(NOE )=36.015 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-718.729 E(kin)=7111.931 temperature=499.252 | | Etotal =-7830.660 grad(E)=35.746 E(BOND)=2245.189 E(ANGL)=2053.915 | | E(DIHE)=2326.123 E(IMPR)=267.923 E(VDW )=262.204 E(ELEC)=-15030.314 | | E(HARM)=0.000 E(CDIH)=12.986 E(NCS )=0.000 E(NOE )=31.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.587 E(kin)=47.657 temperature=3.345 | | Etotal =59.240 grad(E)=0.371 E(BOND)=45.781 E(ANGL)=35.746 | | E(DIHE)=7.844 E(IMPR)=7.481 E(VDW )=31.412 E(ELEC)=54.480 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=5.981 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-626.365 E(kin)=7132.879 temperature=500.722 | | Etotal =-7759.244 grad(E)=35.871 E(BOND)=2256.727 E(ANGL)=2073.226 | | E(DIHE)=2352.370 E(IMPR)=276.572 E(VDW )=197.356 E(ELEC)=-14957.524 | | E(HARM)=0.000 E(CDIH)=14.456 E(NCS )=0.000 E(NOE )=27.575 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.135 E(kin)=52.053 temperature=3.654 | | Etotal =111.260 grad(E)=0.489 E(BOND)=39.856 E(ANGL)=46.983 | | E(DIHE)=31.007 E(IMPR)=9.851 E(VDW )=78.001 E(ELEC)=123.468 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=7.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-798.434 E(kin)=7122.432 temperature=499.989 | | Etotal =-7920.865 grad(E)=35.475 E(BOND)=2282.759 E(ANGL)=2013.686 | | E(DIHE)=2271.358 E(IMPR)=265.465 E(VDW )=170.708 E(ELEC)=-14974.038 | | E(HARM)=0.000 E(CDIH)=15.269 E(NCS )=0.000 E(NOE )=33.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-777.811 E(kin)=7138.069 temperature=501.087 | | Etotal =-7915.880 grad(E)=35.645 E(BOND)=2235.590 E(ANGL)=2035.530 | | E(DIHE)=2310.708 E(IMPR)=273.589 E(VDW )=166.797 E(ELEC)=-14984.906 | | E(HARM)=0.000 E(CDIH)=13.757 E(NCS )=0.000 E(NOE )=33.056 | | 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)=53.331 E(kin)=53.948 temperature=3.787 | | Etotal =64.255 grad(E)=0.431 E(BOND)=43.151 E(ANGL)=40.142 | | E(DIHE)=24.619 E(IMPR)=12.945 E(VDW )=37.473 E(ELEC)=41.413 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=5.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-664.226 E(kin)=7134.177 temperature=500.813 | | Etotal =-7798.403 grad(E)=35.815 E(BOND)=2251.442 E(ANGL)=2063.802 | | E(DIHE)=2341.955 E(IMPR)=275.826 E(VDW )=189.716 E(ELEC)=-14964.370 | | E(HARM)=0.000 E(CDIH)=14.281 E(NCS )=0.000 E(NOE )=28.945 | | 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 200 steps ----------------------- | E(kin)+E(total)=116.017 E(kin)=52.581 temperature=3.691 | | Etotal =122.133 grad(E)=0.485 E(BOND)=41.721 E(ANGL)=48.216 | | E(DIHE)=34.613 E(IMPR)=10.786 E(VDW )=71.339 E(ELEC)=109.557 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=7.520 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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 4779 SELRPN: 849 atoms have been selected out of 4779 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 4779 SELRPN: 849 atoms have been selected out of 4779 SELRPN: 849 atoms have been selected out of 4779 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 95 atoms have been selected out of 4779 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 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= 14337 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 velocity [A/ps] : -0.02032 0.05726 -0.05874 ang. mom. [amu A/ps] : 203039.27728 179392.52164-230976.82372 kin. ener. [Kcal/mol] : 2.03942 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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)=-1128.182 E(kin)=6669.591 temperature=468.200 | | Etotal =-7797.773 grad(E)=34.969 E(BOND)=2240.074 E(ANGL)=2073.279 | | E(DIHE)=2271.358 E(IMPR)=371.651 E(VDW )=170.708 E(ELEC)=-14974.038 | | E(HARM)=0.000 E(CDIH)=15.269 E(NCS )=0.000 E(NOE )=33.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1308.840 E(kin)=6842.013 temperature=480.304 | | Etotal =-8150.853 grad(E)=34.996 E(BOND)=2237.009 E(ANGL)=1866.596 | | E(DIHE)=2297.028 E(IMPR)=309.059 E(VDW )=118.556 E(ELEC)=-15025.680 | | E(HARM)=0.000 E(CDIH)=16.066 E(NCS )=0.000 E(NOE )=30.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1189.395 E(kin)=6793.469 temperature=476.896 | | Etotal =-7982.864 grad(E)=34.809 E(BOND)=2191.833 E(ANGL)=1957.878 | | E(DIHE)=2289.672 E(IMPR)=322.195 E(VDW )=179.462 E(ELEC)=-14968.922 | | E(HARM)=0.000 E(CDIH)=12.692 E(NCS )=0.000 E(NOE )=32.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.527 E(kin)=38.291 temperature=2.688 | | Etotal =75.647 grad(E)=0.187 E(BOND)=33.052 E(ANGL)=38.198 | | E(DIHE)=8.482 E(IMPR)=14.418 E(VDW )=36.038 E(ELEC)=36.648 | | E(HARM)=0.000 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=4.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1376.134 E(kin)=6760.580 temperature=474.587 | | Etotal =-8136.714 grad(E)=34.595 E(BOND)=2187.911 E(ANGL)=1931.191 | | E(DIHE)=2349.421 E(IMPR)=311.761 E(VDW )=180.537 E(ELEC)=-15122.731 | | E(HARM)=0.000 E(CDIH)=10.395 E(NCS )=0.000 E(NOE )=14.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1401.849 E(kin)=6771.738 temperature=475.371 | | Etotal =-8173.587 grad(E)=34.520 E(BOND)=2160.877 E(ANGL)=1907.362 | | E(DIHE)=2313.389 E(IMPR)=310.734 E(VDW )=163.741 E(ELEC)=-15072.275 | | E(HARM)=0.000 E(CDIH)=14.969 E(NCS )=0.000 E(NOE )=27.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.429 E(kin)=40.653 temperature=2.854 | | Etotal =38.286 grad(E)=0.277 E(BOND)=32.861 E(ANGL)=39.560 | | E(DIHE)=23.871 E(IMPR)=8.486 E(VDW )=29.580 E(ELEC)=57.496 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=6.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1295.622 E(kin)=6782.604 temperature=476.133 | | Etotal =-8078.225 grad(E)=34.665 E(BOND)=2176.355 E(ANGL)=1932.620 | | E(DIHE)=2301.531 E(IMPR)=316.464 E(VDW )=171.601 E(ELEC)=-15020.599 | | E(HARM)=0.000 E(CDIH)=13.831 E(NCS )=0.000 E(NOE )=29.971 | | 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 100 steps ----------------------- | E(kin)+E(total)=113.782 E(kin)=40.957 temperature=2.875 | | Etotal =112.641 grad(E)=0.277 E(BOND)=36.410 E(ANGL)=46.368 | | E(DIHE)=21.482 E(IMPR)=13.145 E(VDW )=33.892 E(ELEC)=70.675 | | E(HARM)=0.000 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=6.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1411.226 E(kin)=6759.316 temperature=474.498 | | Etotal =-8170.541 grad(E)=34.198 E(BOND)=2168.923 E(ANGL)=1954.895 | | E(DIHE)=2323.090 E(IMPR)=305.484 E(VDW )=130.364 E(ELEC)=-15090.506 | | E(HARM)=0.000 E(CDIH)=9.957 E(NCS )=0.000 E(NOE )=27.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1399.131 E(kin)=6770.325 temperature=475.271 | | Etotal =-8169.456 grad(E)=34.546 E(BOND)=2167.178 E(ANGL)=1923.929 | | E(DIHE)=2323.033 E(IMPR)=311.912 E(VDW )=165.254 E(ELEC)=-15098.991 | | E(HARM)=0.000 E(CDIH)=13.954 E(NCS )=0.000 E(NOE )=24.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.449 E(kin)=45.937 temperature=3.225 | | Etotal =61.265 grad(E)=0.396 E(BOND)=34.119 E(ANGL)=49.202 | | E(DIHE)=10.094 E(IMPR)=5.773 E(VDW )=57.457 E(ELEC)=54.537 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=3.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1330.125 E(kin)=6778.511 temperature=475.846 | | Etotal =-8108.636 grad(E)=34.625 E(BOND)=2173.296 E(ANGL)=1929.723 | | E(DIHE)=2308.698 E(IMPR)=314.947 E(VDW )=169.486 E(ELEC)=-15046.730 | | E(HARM)=0.000 E(CDIH)=13.872 E(NCS )=0.000 E(NOE )=28.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.631 E(kin)=43.073 temperature=3.024 | | Etotal =107.514 grad(E)=0.327 E(BOND)=35.924 E(ANGL)=47.509 | | E(DIHE)=21.080 E(IMPR)=11.442 E(VDW )=43.303 E(ELEC)=75.413 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=5.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1397.451 E(kin)=6791.723 temperature=476.773 | | Etotal =-8189.175 grad(E)=34.302 E(BOND)=2196.759 E(ANGL)=1874.522 | | E(DIHE)=2299.987 E(IMPR)=327.715 E(VDW )=231.099 E(ELEC)=-15140.905 | | E(HARM)=0.000 E(CDIH)=6.264 E(NCS )=0.000 E(NOE )=15.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1411.870 E(kin)=6765.966 temperature=474.965 | | Etotal =-8177.836 grad(E)=34.485 E(BOND)=2160.306 E(ANGL)=1958.975 | | E(DIHE)=2300.564 E(IMPR)=308.973 E(VDW )=180.157 E(ELEC)=-15129.750 | | E(HARM)=0.000 E(CDIH)=16.383 E(NCS )=0.000 E(NOE )=26.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.049 E(kin)=50.475 temperature=3.543 | | Etotal =56.215 grad(E)=0.427 E(BOND)=32.682 E(ANGL)=42.058 | | E(DIHE)=8.304 E(IMPR)=10.766 E(VDW )=33.853 E(ELEC)=34.386 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=5.972 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1350.561 E(kin)=6775.375 temperature=475.626 | | Etotal =-8125.936 grad(E)=34.590 E(BOND)=2170.048 E(ANGL)=1937.036 | | E(DIHE)=2306.665 E(IMPR)=313.453 E(VDW )=172.153 E(ELEC)=-15067.485 | | E(HARM)=0.000 E(CDIH)=14.500 E(NCS )=0.000 E(NOE )=27.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.429 E(kin)=45.364 temperature=3.184 | | Etotal =101.772 grad(E)=0.359 E(BOND)=35.589 E(ANGL)=47.911 | | E(DIHE)=19.051 E(IMPR)=11.569 E(VDW )=41.403 E(ELEC)=76.506 | | E(HARM)=0.000 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=5.956 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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 4779 SELRPN: 849 atoms have been selected out of 4779 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 4779 SELRPN: 849 atoms have been selected out of 4779 SELRPN: 849 atoms have been selected out of 4779 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 95 atoms have been selected out of 4779 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 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= 14337 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 velocity [A/ps] : 0.00969 0.00889 0.00859 ang. mom. [amu A/ps] :-107368.60810-262019.24997 -37569.68282 kin. ener. [Kcal/mol] : 0.07048 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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)=-1592.885 E(kin)=6454.106 temperature=453.073 | | Etotal =-8046.991 grad(E)=33.840 E(BOND)=2153.984 E(ANGL)=1928.395 | | E(DIHE)=2299.987 E(IMPR)=458.801 E(VDW )=231.099 E(ELEC)=-15140.905 | | E(HARM)=0.000 E(CDIH)=6.264 E(NCS )=0.000 E(NOE )=15.384 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1944.683 E(kin)=6462.931 temperature=453.693 | | Etotal =-8407.614 grad(E)=33.597 E(BOND)=2081.528 E(ANGL)=1796.931 | | E(DIHE)=2298.472 E(IMPR)=360.301 E(VDW )=126.400 E(ELEC)=-15117.269 | | E(HARM)=0.000 E(CDIH)=20.763 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)=-1811.936 E(kin)=6454.407 temperature=453.094 | | Etotal =-8266.343 grad(E)=33.754 E(BOND)=2107.240 E(ANGL)=1858.266 | | E(DIHE)=2305.133 E(IMPR)=373.984 E(VDW )=162.840 E(ELEC)=-15120.256 | | E(HARM)=0.000 E(CDIH)=16.652 E(NCS )=0.000 E(NOE )=29.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.649 E(kin)=49.836 temperature=3.498 | | Etotal =95.934 grad(E)=0.300 E(BOND)=39.109 E(ANGL)=54.587 | | E(DIHE)=10.174 E(IMPR)=30.875 E(VDW )=25.922 E(ELEC)=23.933 | | E(HARM)=0.000 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=7.553 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2194.713 E(kin)=6451.946 temperature=452.921 | | Etotal =-8646.659 grad(E)=33.651 E(BOND)=2123.493 E(ANGL)=1771.089 | | E(DIHE)=2289.615 E(IMPR)=336.247 E(VDW )=275.724 E(ELEC)=-15473.753 | | E(HARM)=0.000 E(CDIH)=7.455 E(NCS )=0.000 E(NOE )=23.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2066.146 E(kin)=6441.815 temperature=452.210 | | Etotal =-8507.962 grad(E)=33.402 E(BOND)=2088.702 E(ANGL)=1817.130 | | E(DIHE)=2306.201 E(IMPR)=351.494 E(VDW )=212.395 E(ELEC)=-15321.560 | | E(HARM)=0.000 E(CDIH)=12.747 E(NCS )=0.000 E(NOE )=24.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.034 E(kin)=43.149 temperature=3.029 | | Etotal =83.537 grad(E)=0.409 E(BOND)=35.181 E(ANGL)=47.760 | | E(DIHE)=10.474 E(IMPR)=10.122 E(VDW )=41.565 E(ELEC)=84.331 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=5.861 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1939.041 E(kin)=6448.111 temperature=452.652 | | Etotal =-8387.152 grad(E)=33.578 E(BOND)=2097.971 E(ANGL)=1837.698 | | E(DIHE)=2305.667 E(IMPR)=362.739 E(VDW )=187.618 E(ELEC)=-15220.908 | | E(HARM)=0.000 E(CDIH)=14.700 E(NCS )=0.000 E(NOE )=27.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.310 E(kin)=47.036 temperature=3.302 | | Etotal =150.618 grad(E)=0.400 E(BOND)=38.334 E(ANGL)=55.258 | | E(DIHE)=10.339 E(IMPR)=25.579 E(VDW )=42.588 E(ELEC)=118.208 | | E(HARM)=0.000 E(CDIH)=5.208 E(NCS )=0.000 E(NOE )=7.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2233.867 E(kin)=6436.934 temperature=451.868 | | Etotal =-8670.801 grad(E)=33.493 E(BOND)=2127.123 E(ANGL)=1799.672 | | E(DIHE)=2273.894 E(IMPR)=346.686 E(VDW )=427.030 E(ELEC)=-15688.743 | | E(HARM)=0.000 E(CDIH)=9.804 E(NCS )=0.000 E(NOE )=33.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2204.061 E(kin)=6415.496 temperature=450.363 | | Etotal =-8619.557 grad(E)=33.243 E(BOND)=2073.671 E(ANGL)=1805.186 | | E(DIHE)=2288.480 E(IMPR)=341.816 E(VDW )=331.796 E(ELEC)=-15504.591 | | E(HARM)=0.000 E(CDIH)=12.097 E(NCS )=0.000 E(NOE )=31.989 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.413 E(kin)=56.817 temperature=3.988 | | Etotal =64.988 grad(E)=0.384 E(BOND)=38.057 E(ANGL)=41.155 | | E(DIHE)=9.526 E(IMPR)=9.614 E(VDW )=49.935 E(ELEC)=76.136 | | E(HARM)=0.000 E(CDIH)=3.715 E(NCS )=0.000 E(NOE )=5.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2027.381 E(kin)=6437.239 temperature=451.889 | | Etotal =-8464.620 grad(E)=33.466 E(BOND)=2089.871 E(ANGL)=1826.861 | | E(DIHE)=2299.938 E(IMPR)=355.764 E(VDW )=235.677 E(ELEC)=-15315.469 | | E(HARM)=0.000 E(CDIH)=13.832 E(NCS )=0.000 E(NOE )=28.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.478 E(kin)=52.795 temperature=3.706 | | Etotal =168.921 grad(E)=0.425 E(BOND)=39.921 E(ANGL)=53.246 | | E(DIHE)=12.929 E(IMPR)=23.755 E(VDW )=81.607 E(ELEC)=170.678 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=7.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2282.588 E(kin)=6383.898 temperature=448.144 | | Etotal =-8666.486 grad(E)=33.321 E(BOND)=2160.303 E(ANGL)=1767.208 | | E(DIHE)=2288.917 E(IMPR)=341.433 E(VDW )=300.846 E(ELEC)=-15574.356 | | E(HARM)=0.000 E(CDIH)=24.375 E(NCS )=0.000 E(NOE )=24.789 | | 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)=-2260.822 E(kin)=6414.511 temperature=450.293 | | Etotal =-8675.333 grad(E)=33.146 E(BOND)=2073.290 E(ANGL)=1799.585 | | E(DIHE)=2275.607 E(IMPR)=334.952 E(VDW )=365.662 E(ELEC)=-15562.511 | | E(HARM)=0.000 E(CDIH)=11.441 E(NCS )=0.000 E(NOE )=26.640 | | 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)=21.948 E(kin)=42.324 temperature=2.971 | | Etotal =44.677 grad(E)=0.238 E(BOND)=36.709 E(ANGL)=28.343 | | E(DIHE)=12.413 E(IMPR)=11.987 E(VDW )=35.642 E(ELEC)=41.261 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=4.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2085.741 E(kin)=6431.557 temperature=451.490 | | Etotal =-8517.299 grad(E)=33.386 E(BOND)=2085.726 E(ANGL)=1820.042 | | E(DIHE)=2293.855 E(IMPR)=350.561 E(VDW )=268.173 E(ELEC)=-15377.230 | | E(HARM)=0.000 E(CDIH)=13.234 E(NCS )=0.000 E(NOE )=28.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.011 E(kin)=51.334 temperature=3.604 | | Etotal =173.853 grad(E)=0.411 E(BOND)=39.796 E(ANGL)=49.665 | | E(DIHE)=16.580 E(IMPR)=23.246 E(VDW )=92.089 E(ELEC)=183.622 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=6.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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 4779 SELRPN: 849 atoms have been selected out of 4779 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 4779 SELRPN: 849 atoms have been selected out of 4779 SELRPN: 849 atoms have been selected out of 4779 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 95 atoms have been selected out of 4779 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 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= 14337 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 velocity [A/ps] : 0.07654 0.04573 -0.03402 ang. mom. [amu A/ps] : 7819.71462 -13437.48773-257868.41379 kin. ener. [Kcal/mol] : 2.60057 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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)=-2385.892 E(kin)=6126.985 temperature=430.109 | | Etotal =-8512.877 grad(E)=33.016 E(BOND)=2122.947 E(ANGL)=1821.600 | | E(DIHE)=2288.917 E(IMPR)=478.006 E(VDW )=300.846 E(ELEC)=-15574.356 | | E(HARM)=0.000 E(CDIH)=24.375 E(NCS )=0.000 E(NOE )=24.789 | | 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 572492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2883.913 E(kin)=6167.627 temperature=432.962 | | Etotal =-9051.540 grad(E)=31.936 E(BOND)=2043.565 E(ANGL)=1681.910 | | E(DIHE)=2255.946 E(IMPR)=375.265 E(VDW )=339.400 E(ELEC)=-15787.545 | | E(HARM)=0.000 E(CDIH)=12.514 E(NCS )=0.000 E(NOE )=27.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2677.024 E(kin)=6116.456 temperature=429.370 | | Etotal =-8793.479 grad(E)=32.585 E(BOND)=2027.281 E(ANGL)=1749.050 | | E(DIHE)=2279.195 E(IMPR)=398.141 E(VDW )=355.034 E(ELEC)=-15636.629 | | E(HARM)=0.000 E(CDIH)=10.824 E(NCS )=0.000 E(NOE )=23.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.065 E(kin)=46.470 temperature=3.262 | | Etotal =118.338 grad(E)=0.264 E(BOND)=43.789 E(ANGL)=35.284 | | E(DIHE)=8.864 E(IMPR)=22.056 E(VDW )=29.033 E(ELEC)=81.769 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=3.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3003.763 E(kin)=6051.028 temperature=424.777 | | Etotal =-9054.791 grad(E)=32.002 E(BOND)=1992.636 E(ANGL)=1658.826 | | E(DIHE)=2269.868 E(IMPR)=360.359 E(VDW )=303.715 E(ELEC)=-15686.002 | | E(HARM)=0.000 E(CDIH)=10.748 E(NCS )=0.000 E(NOE )=35.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2948.383 E(kin)=6065.973 temperature=425.826 | | Etotal =-9014.356 grad(E)=32.222 E(BOND)=1998.710 E(ANGL)=1717.345 | | E(DIHE)=2267.382 E(IMPR)=355.215 E(VDW )=366.187 E(ELEC)=-15759.379 | | E(HARM)=0.000 E(CDIH)=13.736 E(NCS )=0.000 E(NOE )=26.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.091 E(kin)=48.189 temperature=3.383 | | Etotal =57.144 grad(E)=0.160 E(BOND)=40.374 E(ANGL)=37.044 | | E(DIHE)=4.928 E(IMPR)=11.866 E(VDW )=37.333 E(ELEC)=39.288 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=3.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2812.703 E(kin)=6091.214 temperature=427.598 | | Etotal =-8903.918 grad(E)=32.403 E(BOND)=2012.996 E(ANGL)=1733.197 | | E(DIHE)=2273.288 E(IMPR)=376.678 E(VDW )=360.610 E(ELEC)=-15698.004 | | E(HARM)=0.000 E(CDIH)=12.280 E(NCS )=0.000 E(NOE )=25.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.720 E(kin)=53.646 temperature=3.766 | | Etotal =144.330 grad(E)=0.284 E(BOND)=44.473 E(ANGL)=39.496 | | E(DIHE)=9.290 E(IMPR)=27.826 E(VDW )=33.903 E(ELEC)=88.780 | | E(HARM)=0.000 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=3.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3032.739 E(kin)=6090.701 temperature=427.562 | | Etotal =-9123.440 grad(E)=31.975 E(BOND)=1967.553 E(ANGL)=1657.713 | | E(DIHE)=2303.796 E(IMPR)=321.506 E(VDW )=193.828 E(ELEC)=-15610.546 | | E(HARM)=0.000 E(CDIH)=12.338 E(NCS )=0.000 E(NOE )=30.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3015.143 E(kin)=6059.026 temperature=425.339 | | Etotal =-9074.169 grad(E)=32.109 E(BOND)=1985.491 E(ANGL)=1709.065 | | E(DIHE)=2284.722 E(IMPR)=333.229 E(VDW )=252.395 E(ELEC)=-15676.386 | | E(HARM)=0.000 E(CDIH)=12.072 E(NCS )=0.000 E(NOE )=25.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.805 E(kin)=40.630 temperature=2.852 | | Etotal =47.412 grad(E)=0.241 E(BOND)=45.794 E(ANGL)=24.403 | | E(DIHE)=10.335 E(IMPR)=11.670 E(VDW )=34.279 E(ELEC)=34.188 | | E(HARM)=0.000 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=4.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2880.183 E(kin)=6080.485 temperature=426.845 | | Etotal =-8960.668 grad(E)=32.305 E(BOND)=2003.827 E(ANGL)=1725.153 | | E(DIHE)=2277.099 E(IMPR)=362.195 E(VDW )=324.539 E(ELEC)=-15690.798 | | E(HARM)=0.000 E(CDIH)=12.211 E(NCS )=0.000 E(NOE )=25.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.354 E(kin)=51.953 temperature=3.647 | | Etotal =145.183 grad(E)=0.304 E(BOND)=46.751 E(ANGL)=36.985 | | E(DIHE)=11.054 E(IMPR)=31.323 E(VDW )=61.321 E(ELEC)=75.816 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=4.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3030.543 E(kin)=6029.040 temperature=423.234 | | Etotal =-9059.584 grad(E)=32.258 E(BOND)=2031.816 E(ANGL)=1643.419 | | E(DIHE)=2299.807 E(IMPR)=376.015 E(VDW )=337.773 E(ELEC)=-15793.660 | | E(HARM)=0.000 E(CDIH)=12.204 E(NCS )=0.000 E(NOE )=33.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3062.897 E(kin)=6052.349 temperature=424.870 | | Etotal =-9115.245 grad(E)=32.112 E(BOND)=1984.971 E(ANGL)=1678.545 | | E(DIHE)=2300.549 E(IMPR)=345.399 E(VDW )=237.725 E(ELEC)=-15705.868 | | E(HARM)=0.000 E(CDIH)=14.376 E(NCS )=0.000 E(NOE )=29.057 | | 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)=18.457 E(kin)=33.966 temperature=2.384 | | Etotal =38.240 grad(E)=0.230 E(BOND)=36.202 E(ANGL)=29.559 | | E(DIHE)=11.017 E(IMPR)=17.682 E(VDW )=49.902 E(ELEC)=70.669 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=3.410 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2925.862 E(kin)=6073.451 temperature=426.351 | | Etotal =-8999.312 grad(E)=32.257 E(BOND)=1999.113 E(ANGL)=1713.501 | | E(DIHE)=2282.962 E(IMPR)=357.996 E(VDW )=302.835 E(ELEC)=-15694.566 | | E(HARM)=0.000 E(CDIH)=12.752 E(NCS )=0.000 E(NOE )=26.094 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.621 E(kin)=49.610 temperature=3.483 | | Etotal =143.716 grad(E)=0.299 E(BOND)=45.095 E(ANGL)=40.641 | | E(DIHE)=15.003 E(IMPR)=29.443 E(VDW )=69.684 E(ELEC)=74.847 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=4.227 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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 4779 SELRPN: 849 atoms have been selected out of 4779 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 4779 SELRPN: 849 atoms have been selected out of 4779 SELRPN: 849 atoms have been selected out of 4779 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 95 atoms have been selected out of 4779 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 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= 14337 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 velocity [A/ps] : -0.03027 -0.00333 -0.00790 ang. mom. [amu A/ps] :-253301.12205 236690.34608-207422.70339 kin. ener. [Kcal/mol] : 0.28259 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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)=-3101.508 E(kin)=5795.851 temperature=406.864 | | Etotal =-8897.359 grad(E)=31.987 E(BOND)=1992.335 E(ANGL)=1694.719 | | E(DIHE)=2299.807 E(IMPR)=526.421 E(VDW )=337.773 E(ELEC)=-15793.660 | | E(HARM)=0.000 E(CDIH)=12.204 E(NCS )=0.000 E(NOE )=33.043 | | 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 574028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3624.704 E(kin)=5751.712 temperature=403.765 | | Etotal =-9376.416 grad(E)=30.828 E(BOND)=1884.992 E(ANGL)=1585.347 | | E(DIHE)=2307.167 E(IMPR)=343.633 E(VDW )=260.097 E(ELEC)=-15810.771 | | E(HARM)=0.000 E(CDIH)=16.219 E(NCS )=0.000 E(NOE )=36.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3443.594 E(kin)=5760.866 temperature=404.408 | | Etotal =-9204.460 grad(E)=31.640 E(BOND)=1948.367 E(ANGL)=1649.009 | | E(DIHE)=2293.998 E(IMPR)=401.616 E(VDW )=274.717 E(ELEC)=-15814.729 | | E(HARM)=0.000 E(CDIH)=12.449 E(NCS )=0.000 E(NOE )=30.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.602 E(kin)=57.058 temperature=4.005 | | Etotal =138.456 grad(E)=0.419 E(BOND)=47.164 E(ANGL)=50.628 | | E(DIHE)=9.099 E(IMPR)=41.577 E(VDW )=40.835 E(ELEC)=31.106 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=5.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3753.581 E(kin)=5744.175 temperature=403.236 | | Etotal =-9497.756 grad(E)=31.344 E(BOND)=1964.823 E(ANGL)=1576.724 | | E(DIHE)=2295.126 E(IMPR)=369.099 E(VDW )=336.330 E(ELEC)=-16069.947 | | E(HARM)=0.000 E(CDIH)=6.007 E(NCS )=0.000 E(NOE )=24.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3663.423 E(kin)=5715.251 temperature=401.206 | | Etotal =-9378.674 grad(E)=31.368 E(BOND)=1928.182 E(ANGL)=1623.820 | | E(DIHE)=2295.559 E(IMPR)=356.723 E(VDW )=282.558 E(ELEC)=-15907.822 | | E(HARM)=0.000 E(CDIH)=11.691 E(NCS )=0.000 E(NOE )=30.614 | | 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)=35.229 E(kin)=35.820 temperature=2.515 | | Etotal =59.202 grad(E)=0.304 E(BOND)=41.976 E(ANGL)=31.981 | | E(DIHE)=9.352 E(IMPR)=8.245 E(VDW )=37.892 E(ELEC)=78.391 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=3.197 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3553.509 E(kin)=5738.059 temperature=402.807 | | Etotal =-9291.567 grad(E)=31.504 E(BOND)=1938.274 E(ANGL)=1636.414 | | E(DIHE)=2294.779 E(IMPR)=379.170 E(VDW )=278.637 E(ELEC)=-15861.276 | | E(HARM)=0.000 E(CDIH)=12.070 E(NCS )=0.000 E(NOE )=30.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.507 E(kin)=52.816 temperature=3.708 | | Etotal =137.569 grad(E)=0.391 E(BOND)=45.772 E(ANGL)=44.177 | | E(DIHE)=9.260 E(IMPR)=37.446 E(VDW )=39.586 E(ELEC)=75.650 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=4.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3785.940 E(kin)=5712.393 temperature=401.005 | | Etotal =-9498.333 grad(E)=31.309 E(BOND)=1961.548 E(ANGL)=1612.319 | | E(DIHE)=2275.390 E(IMPR)=383.665 E(VDW )=384.171 E(ELEC)=-16157.471 | | E(HARM)=0.000 E(CDIH)=13.560 E(NCS )=0.000 E(NOE )=28.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3775.035 E(kin)=5701.052 temperature=400.209 | | Etotal =-9476.087 grad(E)=31.259 E(BOND)=1919.580 E(ANGL)=1605.803 | | E(DIHE)=2276.252 E(IMPR)=376.570 E(VDW )=356.233 E(ELEC)=-16051.241 | | E(HARM)=0.000 E(CDIH)=11.858 E(NCS )=0.000 E(NOE )=28.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.334 E(kin)=38.456 temperature=2.700 | | Etotal =41.652 grad(E)=0.253 E(BOND)=33.275 E(ANGL)=28.564 | | E(DIHE)=6.793 E(IMPR)=15.731 E(VDW )=16.511 E(ELEC)=40.541 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=5.521 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3627.351 E(kin)=5725.723 temperature=401.941 | | Etotal =-9353.074 grad(E)=31.422 E(BOND)=1932.043 E(ANGL)=1626.210 | | E(DIHE)=2288.603 E(IMPR)=378.303 E(VDW )=304.502 E(ELEC)=-15924.597 | | E(HARM)=0.000 E(CDIH)=11.999 E(NCS )=0.000 E(NOE )=29.861 | | E(COUP)=0.000 E(CARB)=0.000 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)=168.662 E(kin)=51.546 temperature=3.618 | | Etotal =144.087 grad(E)=0.369 E(BOND)=42.935 E(ANGL)=42.205 | | E(DIHE)=12.199 E(IMPR)=31.918 E(VDW )=49.735 E(ELEC)=111.276 | | E(HARM)=0.000 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=4.890 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3873.065 E(kin)=5645.170 temperature=396.286 | | Etotal =-9518.235 grad(E)=31.297 E(BOND)=1999.044 E(ANGL)=1605.165 | | E(DIHE)=2288.109 E(IMPR)=347.357 E(VDW )=463.129 E(ELEC)=-16255.801 | | E(HARM)=0.000 E(CDIH)=9.733 E(NCS )=0.000 E(NOE )=25.029 | | 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)=-3851.958 E(kin)=5707.513 temperature=400.663 | | Etotal =-9559.471 grad(E)=31.164 E(BOND)=1911.827 E(ANGL)=1594.211 | | E(DIHE)=2284.850 E(IMPR)=363.861 E(VDW )=441.276 E(ELEC)=-16192.713 | | E(HARM)=0.000 E(CDIH)=11.781 E(NCS )=0.000 E(NOE )=25.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.690 E(kin)=31.756 temperature=2.229 | | Etotal =52.873 grad(E)=0.162 E(BOND)=29.988 E(ANGL)=33.739 | | E(DIHE)=5.195 E(IMPR)=9.731 E(VDW )=23.189 E(ELEC)=47.506 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=4.943 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3683.503 E(kin)=5721.171 temperature=401.622 | | Etotal =-9404.673 grad(E)=31.358 E(BOND)=1926.989 E(ANGL)=1618.211 | | E(DIHE)=2287.665 E(IMPR)=374.693 E(VDW )=338.696 E(ELEC)=-15991.626 | | E(HARM)=0.000 E(CDIH)=11.945 E(NCS )=0.000 E(NOE )=28.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=177.233 E(kin)=48.031 temperature=3.372 | | Etotal =155.747 grad(E)=0.348 E(BOND)=41.037 E(ANGL)=42.574 | | E(DIHE)=11.000 E(IMPR)=28.755 E(VDW )=74.143 E(ELEC)=152.740 | | E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=5.265 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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 4779 SELRPN: 849 atoms have been selected out of 4779 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 4779 SELRPN: 849 atoms have been selected out of 4779 SELRPN: 849 atoms have been selected out of 4779 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 95 atoms have been selected out of 4779 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 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= 14337 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 velocity [A/ps] : -0.02937 0.00900 0.06570 ang. mom. [amu A/ps] : 21121.49854 -25877.74907 152866.65300 kin. ener. [Kcal/mol] : 1.50221 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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)=-3963.974 E(kin)=5400.680 temperature=379.123 | | Etotal =-9364.654 grad(E)=31.107 E(BOND)=1962.465 E(ANGL)=1656.382 | | E(DIHE)=2288.109 E(IMPR)=486.300 E(VDW )=463.129 E(ELEC)=-16255.801 | | E(HARM)=0.000 E(CDIH)=9.733 E(NCS )=0.000 E(NOE )=25.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4441.286 E(kin)=5406.575 temperature=379.537 | | Etotal =-9847.861 grad(E)=29.451 E(BOND)=1774.225 E(ANGL)=1508.463 | | E(DIHE)=2298.540 E(IMPR)=362.261 E(VDW )=381.531 E(ELEC)=-16215.940 | | E(HARM)=0.000 E(CDIH)=10.593 E(NCS )=0.000 E(NOE )=32.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4325.890 E(kin)=5399.098 temperature=379.012 | | Etotal =-9724.988 grad(E)=30.325 E(BOND)=1812.601 E(ANGL)=1540.193 | | E(DIHE)=2293.632 E(IMPR)=392.775 E(VDW )=438.357 E(ELEC)=-16240.957 | | E(HARM)=0.000 E(CDIH)=12.350 E(NCS )=0.000 E(NOE )=26.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.491 E(kin)=69.682 temperature=4.892 | | Etotal =122.817 grad(E)=0.499 E(BOND)=43.383 E(ANGL)=43.684 | | E(DIHE)=6.979 E(IMPR)=28.217 E(VDW )=59.459 E(ELEC)=46.523 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=3.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4540.258 E(kin)=5357.805 temperature=376.114 | | Etotal =-9898.063 grad(E)=29.887 E(BOND)=1768.295 E(ANGL)=1528.955 | | E(DIHE)=2299.543 E(IMPR)=365.853 E(VDW )=369.185 E(ELEC)=-16266.261 | | E(HARM)=0.000 E(CDIH)=9.275 E(NCS )=0.000 E(NOE )=27.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4520.631 E(kin)=5354.172 temperature=375.859 | | Etotal =-9874.803 grad(E)=30.021 E(BOND)=1780.020 E(ANGL)=1518.264 | | E(DIHE)=2296.557 E(IMPR)=368.966 E(VDW )=321.675 E(ELEC)=-16203.208 | | E(HARM)=0.000 E(CDIH)=12.083 E(NCS )=0.000 E(NOE )=30.840 | | 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 50 steps ----------------------- | E(kin)+E(total)=43.046 E(kin)=38.260 temperature=2.686 | | Etotal =49.246 grad(E)=0.329 E(BOND)=41.328 E(ANGL)=29.107 | | E(DIHE)=9.624 E(IMPR)=14.826 E(VDW )=38.510 E(ELEC)=32.645 | | E(HARM)=0.000 E(CDIH)=5.467 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 100 steps ----------------------------- | E(kin)+E(total)=-4423.261 E(kin)=5376.635 temperature=377.435 | | Etotal =-9799.896 grad(E)=30.173 E(BOND)=1796.311 E(ANGL)=1529.229 | | E(DIHE)=2295.095 E(IMPR)=380.870 E(VDW )=380.016 E(ELEC)=-16222.082 | | E(HARM)=0.000 E(CDIH)=12.217 E(NCS )=0.000 E(NOE )=28.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.073 E(kin)=60.533 temperature=4.249 | | Etotal =119.857 grad(E)=0.449 E(BOND)=45.392 E(ANGL)=38.704 | | E(DIHE)=8.532 E(IMPR)=25.490 E(VDW )=76.895 E(ELEC)=44.399 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=3.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4636.766 E(kin)=5308.939 temperature=372.683 | | Etotal =-9945.705 grad(E)=30.080 E(BOND)=1717.918 E(ANGL)=1581.000 | | E(DIHE)=2295.529 E(IMPR)=355.751 E(VDW )=420.815 E(ELEC)=-16366.536 | | E(HARM)=0.000 E(CDIH)=11.528 E(NCS )=0.000 E(NOE )=38.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4601.027 E(kin)=5353.574 temperature=375.817 | | Etotal =-9954.601 grad(E)=29.905 E(BOND)=1780.631 E(ANGL)=1533.898 | | E(DIHE)=2301.001 E(IMPR)=358.411 E(VDW )=429.903 E(ELEC)=-16397.029 | | E(HARM)=0.000 E(CDIH)=10.577 E(NCS )=0.000 E(NOE )=28.007 | | 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)=36.916 E(kin)=39.951 temperature=2.805 | | Etotal =49.256 grad(E)=0.306 E(BOND)=41.409 E(ANGL)=30.342 | | E(DIHE)=6.761 E(IMPR)=8.550 E(VDW )=38.721 E(ELEC)=52.788 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=4.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4482.516 E(kin)=5368.948 temperature=376.896 | | Etotal =-9851.464 grad(E)=30.084 E(BOND)=1791.084 E(ANGL)=1530.785 | | E(DIHE)=2297.063 E(IMPR)=373.384 E(VDW )=396.645 E(ELEC)=-16280.398 | | E(HARM)=0.000 E(CDIH)=11.670 E(NCS )=0.000 E(NOE )=28.303 | | 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 150 steps ----------------------- | E(kin)+E(total)=151.308 E(kin)=55.615 temperature=3.904 | | Etotal =125.318 grad(E)=0.426 E(BOND)=44.719 E(ANGL)=36.199 | | E(DIHE)=8.457 E(IMPR)=23.866 E(VDW )=70.673 E(ELEC)=95.102 | | E(HARM)=0.000 E(CDIH)=4.825 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 580477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4739.810 E(kin)=5326.183 temperature=373.894 | | Etotal =-10065.993 grad(E)=29.639 E(BOND)=1729.356 E(ANGL)=1529.361 | | E(DIHE)=2314.629 E(IMPR)=352.478 E(VDW )=408.284 E(ELEC)=-16441.370 | | E(HARM)=0.000 E(CDIH)=13.040 E(NCS )=0.000 E(NOE )=28.229 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4695.278 E(kin)=5354.552 temperature=375.885 | | Etotal =-10049.830 grad(E)=29.771 E(BOND)=1769.347 E(ANGL)=1507.058 | | E(DIHE)=2299.234 E(IMPR)=359.475 E(VDW )=459.281 E(ELEC)=-16483.936 | | E(HARM)=0.000 E(CDIH)=11.969 E(NCS )=0.000 E(NOE )=27.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.233 E(kin)=27.292 temperature=1.916 | | Etotal =48.206 grad(E)=0.176 E(BOND)=34.008 E(ANGL)=27.970 | | E(DIHE)=10.172 E(IMPR)=12.815 E(VDW )=35.148 E(ELEC)=71.117 | | E(HARM)=0.000 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=4.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4535.707 E(kin)=5365.349 temperature=376.643 | | Etotal =-9901.056 grad(E)=30.006 E(BOND)=1785.650 E(ANGL)=1524.853 | | E(DIHE)=2297.606 E(IMPR)=369.907 E(VDW )=412.304 E(ELEC)=-16331.282 | | E(HARM)=0.000 E(CDIH)=11.745 E(NCS )=0.000 E(NOE )=28.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.771 E(kin)=50.447 temperature=3.541 | | Etotal =140.490 grad(E)=0.403 E(BOND)=43.331 E(ANGL)=35.832 | | E(DIHE)=8.966 E(IMPR)=22.462 E(VDW )=69.213 E(ELEC)=125.759 | | E(HARM)=0.000 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=4.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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 4779 SELRPN: 849 atoms have been selected out of 4779 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 4779 SELRPN: 849 atoms have been selected out of 4779 SELRPN: 849 atoms have been selected out of 4779 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 95 atoms have been selected out of 4779 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 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= 14337 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 velocity [A/ps] : 0.03625 0.02276 -0.04878 ang. mom. [amu A/ps] :-187762.71784 -4175.05846 162890.03281 kin. ener. [Kcal/mol] : 1.20271 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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)=-4939.580 E(kin)=4969.232 temperature=348.836 | | Etotal =-9908.812 grad(E)=29.593 E(BOND)=1697.358 E(ANGL)=1577.548 | | E(DIHE)=2314.629 E(IMPR)=493.470 E(VDW )=408.284 E(ELEC)=-16441.370 | | E(HARM)=0.000 E(CDIH)=13.040 E(NCS )=0.000 E(NOE )=28.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5324.651 E(kin)=5015.866 temperature=352.110 | | Etotal =-10340.518 grad(E)=29.196 E(BOND)=1652.859 E(ANGL)=1493.422 | | E(DIHE)=2291.981 E(IMPR)=333.506 E(VDW )=428.050 E(ELEC)=-16577.518 | | E(HARM)=0.000 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=31.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5172.976 E(kin)=5034.722 temperature=353.433 | | Etotal =-10207.698 grad(E)=29.240 E(BOND)=1721.798 E(ANGL)=1494.968 | | E(DIHE)=2303.540 E(IMPR)=373.912 E(VDW )=443.138 E(ELEC)=-16583.635 | | E(HARM)=0.000 E(CDIH)=11.557 E(NCS )=0.000 E(NOE )=27.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.461 E(kin)=47.771 temperature=3.353 | | Etotal =112.486 grad(E)=0.415 E(BOND)=38.315 E(ANGL)=29.395 | | E(DIHE)=9.230 E(IMPR)=32.455 E(VDW )=16.136 E(ELEC)=50.462 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=4.262 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5446.336 E(kin)=4971.875 temperature=349.022 | | Etotal =-10418.211 grad(E)=29.134 E(BOND)=1656.272 E(ANGL)=1465.288 | | E(DIHE)=2280.140 E(IMPR)=346.384 E(VDW )=519.941 E(ELEC)=-16728.375 | | E(HARM)=0.000 E(CDIH)=11.372 E(NCS )=0.000 E(NOE )=30.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5403.759 E(kin)=5000.566 temperature=351.036 | | Etotal =-10404.325 grad(E)=28.894 E(BOND)=1684.878 E(ANGL)=1464.620 | | E(DIHE)=2293.102 E(IMPR)=350.105 E(VDW )=459.606 E(ELEC)=-16698.339 | | E(HARM)=0.000 E(CDIH)=11.217 E(NCS )=0.000 E(NOE )=30.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.680 E(kin)=36.783 temperature=2.582 | | Etotal =50.645 grad(E)=0.347 E(BOND)=32.379 E(ANGL)=26.315 | | E(DIHE)=5.984 E(IMPR)=9.247 E(VDW )=33.989 E(ELEC)=55.797 | | E(HARM)=0.000 E(CDIH)=2.589 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 100 steps ----------------------------- | E(kin)+E(total)=-5288.367 E(kin)=5017.644 temperature=352.235 | | Etotal =-10306.011 grad(E)=29.067 E(BOND)=1703.338 E(ANGL)=1479.794 | | E(DIHE)=2298.321 E(IMPR)=362.008 E(VDW )=451.372 E(ELEC)=-16640.987 | | E(HARM)=0.000 E(CDIH)=11.387 E(NCS )=0.000 E(NOE )=28.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.972 E(kin)=45.926 temperature=3.224 | | Etotal =131.433 grad(E)=0.420 E(BOND)=39.987 E(ANGL)=31.757 | | E(DIHE)=9.367 E(IMPR)=26.667 E(VDW )=27.850 E(ELEC)=78.225 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=3.727 | | 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 585666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5518.591 E(kin)=4942.462 temperature=346.957 | | Etotal =-10461.053 grad(E)=28.876 E(BOND)=1720.697 E(ANGL)=1433.695 | | E(DIHE)=2282.883 E(IMPR)=342.668 E(VDW )=515.817 E(ELEC)=-16802.063 | | E(HARM)=0.000 E(CDIH)=11.629 E(NCS )=0.000 E(NOE )=33.623 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5493.873 E(kin)=4992.386 temperature=350.461 | | Etotal =-10486.259 grad(E)=28.795 E(BOND)=1681.797 E(ANGL)=1428.420 | | E(DIHE)=2285.735 E(IMPR)=349.095 E(VDW )=516.931 E(ELEC)=-16790.751 | | E(HARM)=0.000 E(CDIH)=11.674 E(NCS )=0.000 E(NOE )=30.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.333 E(kin)=36.950 temperature=2.594 | | Etotal =43.951 grad(E)=0.214 E(BOND)=31.131 E(ANGL)=23.736 | | E(DIHE)=10.803 E(IMPR)=10.349 E(VDW )=14.113 E(ELEC)=27.125 | | E(HARM)=0.000 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=3.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5356.869 E(kin)=5009.225 temperature=351.644 | | Etotal =-10366.094 grad(E)=28.976 E(BOND)=1696.158 E(ANGL)=1462.670 | | E(DIHE)=2294.126 E(IMPR)=357.704 E(VDW )=473.225 E(ELEC)=-16690.908 | | E(HARM)=0.000 E(CDIH)=11.482 E(NCS )=0.000 E(NOE )=29.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.283 E(kin)=44.755 temperature=3.142 | | Etotal =139.213 grad(E)=0.386 E(BOND)=38.628 E(ANGL)=38.035 | | E(DIHE)=11.515 E(IMPR)=23.384 E(VDW )=39.225 E(ELEC)=96.483 | | E(HARM)=0.000 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=3.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5461.629 E(kin)=4967.754 temperature=348.732 | | Etotal =-10429.383 grad(E)=29.038 E(BOND)=1725.876 E(ANGL)=1466.374 | | E(DIHE)=2280.801 E(IMPR)=336.668 E(VDW )=626.579 E(ELEC)=-16910.641 | | E(HARM)=0.000 E(CDIH)=14.618 E(NCS )=0.000 E(NOE )=30.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5505.567 E(kin)=4980.466 temperature=349.625 | | Etotal =-10486.033 grad(E)=28.813 E(BOND)=1687.439 E(ANGL)=1430.853 | | E(DIHE)=2298.775 E(IMPR)=333.495 E(VDW )=554.170 E(ELEC)=-16830.608 | | E(HARM)=0.000 E(CDIH)=10.850 E(NCS )=0.000 E(NOE )=28.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.134 E(kin)=33.635 temperature=2.361 | | Etotal =41.416 grad(E)=0.181 E(BOND)=27.425 E(ANGL)=23.218 | | E(DIHE)=7.780 E(IMPR)=15.998 E(VDW )=45.798 E(ELEC)=39.410 | | E(HARM)=0.000 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=4.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5394.044 E(kin)=5002.035 temperature=351.139 | | Etotal =-10396.079 grad(E)=28.935 E(BOND)=1693.978 E(ANGL)=1454.716 | | E(DIHE)=2295.288 E(IMPR)=351.652 E(VDW )=493.461 E(ELEC)=-16725.833 | | E(HARM)=0.000 E(CDIH)=11.324 E(NCS )=0.000 E(NOE )=29.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.547 E(kin)=44.047 temperature=3.092 | | Etotal =132.895 grad(E)=0.354 E(BOND)=36.351 E(ANGL)=37.544 | | E(DIHE)=10.892 E(IMPR)=24.166 E(VDW )=53.915 E(ELEC)=105.020 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=4.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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 4779 SELRPN: 849 atoms have been selected out of 4779 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 4779 SELRPN: 849 atoms have been selected out of 4779 SELRPN: 849 atoms have been selected out of 4779 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 95 atoms have been selected out of 4779 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 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= 14337 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 velocity [A/ps] : 0.00030 -0.02654 -0.01559 ang. mom. [amu A/ps] : -70900.05026-135798.60024 -69032.19485 kin. ener. [Kcal/mol] : 0.27051 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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)=-5645.067 E(kin)=4631.893 temperature=325.155 | | Etotal =-10276.960 grad(E)=29.120 E(BOND)=1696.281 E(ANGL)=1513.725 | | E(DIHE)=2280.801 E(IMPR)=471.335 E(VDW )=626.579 E(ELEC)=-16910.641 | | E(HARM)=0.000 E(CDIH)=14.618 E(NCS )=0.000 E(NOE )=30.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6171.772 E(kin)=4644.613 temperature=326.048 | | Etotal =-10816.385 grad(E)=27.882 E(BOND)=1617.085 E(ANGL)=1379.599 | | E(DIHE)=2299.147 E(IMPR)=334.890 E(VDW )=521.541 E(ELEC)=-17001.986 | | E(HARM)=0.000 E(CDIH)=9.727 E(NCS )=0.000 E(NOE )=23.611 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5967.495 E(kin)=4694.439 temperature=329.546 | | Etotal =-10661.934 grad(E)=28.219 E(BOND)=1633.336 E(ANGL)=1386.642 | | E(DIHE)=2294.980 E(IMPR)=355.196 E(VDW )=537.866 E(ELEC)=-16907.648 | | E(HARM)=0.000 E(CDIH)=10.562 E(NCS )=0.000 E(NOE )=27.132 | | 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)=164.119 E(kin)=43.077 temperature=3.024 | | Etotal =142.328 grad(E)=0.393 E(BOND)=42.129 E(ANGL)=37.660 | | E(DIHE)=7.873 E(IMPR)=36.889 E(VDW )=36.924 E(ELEC)=41.240 | | E(HARM)=0.000 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=3.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6388.090 E(kin)=4686.846 temperature=329.013 | | Etotal =-11074.936 grad(E)=27.369 E(BOND)=1566.610 E(ANGL)=1306.606 | | E(DIHE)=2293.699 E(IMPR)=362.237 E(VDW )=542.019 E(ELEC)=-17191.667 | | E(HARM)=0.000 E(CDIH)=9.237 E(NCS )=0.000 E(NOE )=36.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6256.446 E(kin)=4656.793 temperature=326.903 | | Etotal =-10913.238 grad(E)=27.762 E(BOND)=1595.305 E(ANGL)=1343.869 | | E(DIHE)=2286.249 E(IMPR)=345.084 E(VDW )=513.179 E(ELEC)=-17040.607 | | E(HARM)=0.000 E(CDIH)=11.121 E(NCS )=0.000 E(NOE )=32.562 | | 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)=54.093 E(kin)=32.404 temperature=2.275 | | Etotal =72.825 grad(E)=0.253 E(BOND)=28.928 E(ANGL)=22.657 | | E(DIHE)=8.340 E(IMPR)=15.846 E(VDW )=25.141 E(ELEC)=88.935 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=7.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6111.970 E(kin)=4675.616 temperature=328.224 | | Etotal =-10787.586 grad(E)=27.990 E(BOND)=1614.320 E(ANGL)=1365.255 | | E(DIHE)=2290.614 E(IMPR)=350.140 E(VDW )=525.523 E(ELEC)=-16974.127 | | E(HARM)=0.000 E(CDIH)=10.842 E(NCS )=0.000 E(NOE )=29.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=189.219 E(kin)=42.510 temperature=2.984 | | Etotal =169.023 grad(E)=0.402 E(BOND)=40.834 E(ANGL)=37.725 | | E(DIHE)=9.210 E(IMPR)=28.836 E(VDW )=33.913 E(ELEC)=96.045 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=6.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6430.113 E(kin)=4651.412 temperature=326.525 | | Etotal =-11081.525 grad(E)=27.291 E(BOND)=1560.683 E(ANGL)=1317.723 | | E(DIHE)=2267.353 E(IMPR)=322.662 E(VDW )=572.992 E(ELEC)=-17175.015 | | E(HARM)=0.000 E(CDIH)=11.452 E(NCS )=0.000 E(NOE )=40.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6390.059 E(kin)=4633.973 temperature=325.301 | | Etotal =-11024.033 grad(E)=27.571 E(BOND)=1591.065 E(ANGL)=1329.212 | | E(DIHE)=2282.193 E(IMPR)=320.378 E(VDW )=559.888 E(ELEC)=-17148.112 | | E(HARM)=0.000 E(CDIH)=11.119 E(NCS )=0.000 E(NOE )=30.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.747 E(kin)=28.108 temperature=1.973 | | Etotal =34.072 grad(E)=0.148 E(BOND)=31.502 E(ANGL)=24.597 | | E(DIHE)=9.527 E(IMPR)=21.541 E(VDW )=16.053 E(ELEC)=50.309 | | E(HARM)=0.000 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=3.956 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6204.667 E(kin)=4661.735 temperature=327.250 | | Etotal =-10866.402 grad(E)=27.850 E(BOND)=1606.568 E(ANGL)=1353.241 | | E(DIHE)=2287.807 E(IMPR)=340.220 E(VDW )=536.978 E(ELEC)=-17032.122 | | E(HARM)=0.000 E(CDIH)=10.934 E(NCS )=0.000 E(NOE )=29.972 | | E(COUP)=0.000 E(CARB)=0.000 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)=202.908 E(kin)=43.052 temperature=3.022 | | Etotal =178.484 grad(E)=0.392 E(BOND)=39.530 E(ANGL)=37.936 | | E(DIHE)=10.127 E(IMPR)=30.097 E(VDW )=33.393 E(ELEC)=117.133 | | E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=5.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6378.729 E(kin)=4654.459 temperature=326.739 | | Etotal =-11033.188 grad(E)=27.848 E(BOND)=1627.496 E(ANGL)=1324.274 | | E(DIHE)=2295.567 E(IMPR)=338.124 E(VDW )=541.810 E(ELEC)=-17204.852 | | E(HARM)=0.000 E(CDIH)=10.196 E(NCS )=0.000 E(NOE )=34.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6415.465 E(kin)=4624.374 temperature=324.627 | | Etotal =-11039.840 grad(E)=27.547 E(BOND)=1588.660 E(ANGL)=1323.419 | | E(DIHE)=2295.991 E(IMPR)=328.306 E(VDW )=532.548 E(ELEC)=-17148.797 | | E(HARM)=0.000 E(CDIH)=8.811 E(NCS )=0.000 E(NOE )=31.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.000 E(kin)=28.775 temperature=2.020 | | Etotal =37.750 grad(E)=0.254 E(BOND)=35.538 E(ANGL)=30.124 | | E(DIHE)=9.954 E(IMPR)=15.371 E(VDW )=13.193 E(ELEC)=35.690 | | E(HARM)=0.000 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=5.407 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6257.366 E(kin)=4652.395 temperature=326.594 | | Etotal =-10909.761 grad(E)=27.774 E(BOND)=1602.091 E(ANGL)=1345.786 | | E(DIHE)=2289.853 E(IMPR)=337.241 E(VDW )=535.871 E(ELEC)=-17061.291 | | E(HARM)=0.000 E(CDIH)=10.403 E(NCS )=0.000 E(NOE )=30.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=198.410 E(kin)=43.114 temperature=3.027 | | Etotal =172.884 grad(E)=0.386 E(BOND)=39.342 E(ANGL)=38.379 | | E(DIHE)=10.689 E(IMPR)=27.660 E(VDW )=29.724 E(ELEC)=114.721 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=5.840 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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 4779 SELRPN: 849 atoms have been selected out of 4779 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 4779 SELRPN: 849 atoms have been selected out of 4779 SELRPN: 849 atoms have been selected out of 4779 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 95 atoms have been selected out of 4779 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 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= 14337 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 velocity [A/ps] : -0.03023 -0.00162 0.01506 ang. mom. [amu A/ps] : 23407.54225 77404.35980-192305.10542 kin. ener. [Kcal/mol] : 0.32653 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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)=-6551.642 E(kin)=4334.558 temperature=304.282 | | Etotal =-10886.200 grad(E)=28.050 E(BOND)=1600.527 E(ANGL)=1366.670 | | E(DIHE)=2295.567 E(IMPR)=469.686 E(VDW )=541.810 E(ELEC)=-17204.852 | | E(HARM)=0.000 E(CDIH)=10.196 E(NCS )=0.000 E(NOE )=34.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7094.903 E(kin)=4281.588 temperature=300.564 | | Etotal =-11376.491 grad(E)=27.086 E(BOND)=1573.645 E(ANGL)=1245.433 | | E(DIHE)=2287.396 E(IMPR)=303.818 E(VDW )=667.098 E(ELEC)=-17498.191 | | E(HARM)=0.000 E(CDIH)=13.782 E(NCS )=0.000 E(NOE )=30.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6869.167 E(kin)=4338.885 temperature=304.586 | | Etotal =-11208.052 grad(E)=27.342 E(BOND)=1557.286 E(ANGL)=1296.018 | | E(DIHE)=2303.626 E(IMPR)=334.448 E(VDW )=572.225 E(ELEC)=-17312.974 | | E(HARM)=0.000 E(CDIH)=12.395 E(NCS )=0.000 E(NOE )=28.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.838 E(kin)=36.914 temperature=2.591 | | Etotal =148.184 grad(E)=0.287 E(BOND)=50.488 E(ANGL)=37.423 | | E(DIHE)=8.059 E(IMPR)=36.607 E(VDW )=31.488 E(ELEC)=88.590 | | E(HARM)=0.000 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=2.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7210.730 E(kin)=4288.433 temperature=301.045 | | Etotal =-11499.163 grad(E)=26.678 E(BOND)=1559.244 E(ANGL)=1261.146 | | E(DIHE)=2289.190 E(IMPR)=292.334 E(VDW )=676.856 E(ELEC)=-17630.676 | | E(HARM)=0.000 E(CDIH)=14.316 E(NCS )=0.000 E(NOE )=38.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7178.634 E(kin)=4287.372 temperature=300.970 | | Etotal =-11466.006 grad(E)=26.864 E(BOND)=1528.956 E(ANGL)=1275.498 | | E(DIHE)=2290.134 E(IMPR)=309.727 E(VDW )=675.886 E(ELEC)=-17586.961 | | E(HARM)=0.000 E(CDIH)=10.496 E(NCS )=0.000 E(NOE )=30.257 | | 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 50 steps ----------------------- | E(kin)+E(total)=49.356 E(kin)=27.329 temperature=1.918 | | Etotal =48.071 grad(E)=0.157 E(BOND)=39.534 E(ANGL)=22.382 | | E(DIHE)=8.715 E(IMPR)=10.426 E(VDW )=12.278 E(ELEC)=51.623 | | E(HARM)=0.000 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=5.321 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7023.900 E(kin)=4313.128 temperature=302.778 | | Etotal =-11337.029 grad(E)=27.103 E(BOND)=1543.121 E(ANGL)=1285.758 | | E(DIHE)=2296.880 E(IMPR)=322.087 E(VDW )=624.056 E(ELEC)=-17449.967 | | E(HARM)=0.000 E(CDIH)=11.446 E(NCS )=0.000 E(NOE )=29.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=196.841 E(kin)=41.451 temperature=2.910 | | Etotal =169.616 grad(E)=0.333 E(BOND)=47.504 E(ANGL)=32.496 | | E(DIHE)=10.768 E(IMPR)=29.617 E(VDW )=57.075 E(ELEC)=154.996 | | E(HARM)=0.000 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=4.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7247.651 E(kin)=4302.276 temperature=302.016 | | Etotal =-11549.927 grad(E)=26.758 E(BOND)=1597.663 E(ANGL)=1233.787 | | E(DIHE)=2287.290 E(IMPR)=296.393 E(VDW )=589.740 E(ELEC)=-17594.783 | | E(HARM)=0.000 E(CDIH)=10.356 E(NCS )=0.000 E(NOE )=29.628 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7219.964 E(kin)=4279.077 temperature=300.388 | | Etotal =-11499.041 grad(E)=26.797 E(BOND)=1523.937 E(ANGL)=1280.423 | | E(DIHE)=2276.181 E(IMPR)=307.768 E(VDW )=644.049 E(ELEC)=-17573.133 | | E(HARM)=0.000 E(CDIH)=11.110 E(NCS )=0.000 E(NOE )=30.623 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.601 E(kin)=21.755 temperature=1.527 | | Etotal =24.909 grad(E)=0.172 E(BOND)=32.826 E(ANGL)=22.208 | | E(DIHE)=5.033 E(IMPR)=11.228 E(VDW )=34.848 E(ELEC)=37.204 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=3.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7089.255 E(kin)=4301.778 temperature=301.981 | | Etotal =-11391.033 grad(E)=27.001 E(BOND)=1536.726 E(ANGL)=1283.980 | | E(DIHE)=2289.981 E(IMPR)=317.314 E(VDW )=630.720 E(ELEC)=-17491.022 | | E(HARM)=0.000 E(CDIH)=11.334 E(NCS )=0.000 E(NOE )=29.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=185.467 E(kin)=39.508 temperature=2.773 | | Etotal =158.807 grad(E)=0.323 E(BOND)=44.107 E(ANGL)=29.576 | | E(DIHE)=13.452 E(IMPR)=25.930 E(VDW )=51.627 E(ELEC)=140.884 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=4.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7355.550 E(kin)=4252.626 temperature=298.531 | | Etotal =-11608.175 grad(E)=27.037 E(BOND)=1588.216 E(ANGL)=1234.856 | | E(DIHE)=2289.723 E(IMPR)=304.655 E(VDW )=755.833 E(ELEC)=-17818.451 | | E(HARM)=0.000 E(CDIH)=7.560 E(NCS )=0.000 E(NOE )=29.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7305.345 E(kin)=4286.139 temperature=300.883 | | Etotal =-11591.485 grad(E)=26.686 E(BOND)=1520.596 E(ANGL)=1251.691 | | E(DIHE)=2284.145 E(IMPR)=313.875 E(VDW )=630.874 E(ELEC)=-17632.716 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=29.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.710 E(kin)=26.797 temperature=1.881 | | Etotal =44.725 grad(E)=0.272 E(BOND)=37.224 E(ANGL)=25.700 | | E(DIHE)=7.968 E(IMPR)=11.759 E(VDW )=59.086 E(ELEC)=85.276 | | E(HARM)=0.000 E(CDIH)=2.671 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7143.278 E(kin)=4297.868 temperature=301.707 | | Etotal =-11441.146 grad(E)=26.922 E(BOND)=1532.694 E(ANGL)=1275.907 | | E(DIHE)=2288.522 E(IMPR)=316.454 E(VDW )=630.759 E(ELEC)=-17526.446 | | E(HARM)=0.000 E(CDIH)=11.212 E(NCS )=0.000 E(NOE )=29.752 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=186.791 E(kin)=37.363 temperature=2.623 | | Etotal =164.160 grad(E)=0.340 E(BOND)=43.061 E(ANGL)=31.885 | | E(DIHE)=12.569 E(IMPR)=23.261 E(VDW )=53.589 E(ELEC)=143.069 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=3.866 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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 4779 SELRPN: 849 atoms have been selected out of 4779 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 4779 SELRPN: 849 atoms have been selected out of 4779 SELRPN: 849 atoms have been selected out of 4779 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 95 atoms have been selected out of 4779 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 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= 14337 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 velocity [A/ps] : -0.00802 0.02851 0.03222 ang. mom. [amu A/ps] : 237365.22577 -12240.37020 63158.96116 kin. ener. [Kcal/mol] : 0.54682 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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)=-7594.428 E(kin)=3901.281 temperature=273.867 | | Etotal =-11495.709 grad(E)=27.349 E(BOND)=1562.126 E(ANGL)=1275.674 | | E(DIHE)=2289.723 E(IMPR)=402.395 E(VDW )=755.833 E(ELEC)=-17818.451 | | E(HARM)=0.000 E(CDIH)=7.560 E(NCS )=0.000 E(NOE )=29.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8072.812 E(kin)=3895.055 temperature=273.430 | | Etotal =-11967.867 grad(E)=26.254 E(BOND)=1503.153 E(ANGL)=1189.805 | | E(DIHE)=2292.351 E(IMPR)=291.018 E(VDW )=661.290 E(ELEC)=-17944.778 | | E(HARM)=0.000 E(CDIH)=13.943 E(NCS )=0.000 E(NOE )=25.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7889.403 E(kin)=3975.573 temperature=279.082 | | Etotal =-11864.977 grad(E)=26.542 E(BOND)=1470.067 E(ANGL)=1210.641 | | E(DIHE)=2286.562 E(IMPR)=310.357 E(VDW )=679.961 E(ELEC)=-17860.915 | | E(HARM)=0.000 E(CDIH)=10.479 E(NCS )=0.000 E(NOE )=27.872 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.846 E(kin)=46.027 temperature=3.231 | | Etotal =125.958 grad(E)=0.276 E(BOND)=36.830 E(ANGL)=30.252 | | E(DIHE)=9.762 E(IMPR)=22.170 E(VDW )=28.258 E(ELEC)=71.806 | | E(HARM)=0.000 E(CDIH)=3.476 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 | ------------------------------------------------------------------------------- NBONDS: found 601542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8105.822 E(kin)=3911.889 temperature=274.611 | | Etotal =-12017.711 grad(E)=26.169 E(BOND)=1489.509 E(ANGL)=1160.409 | | E(DIHE)=2272.808 E(IMPR)=290.405 E(VDW )=768.363 E(ELEC)=-18042.642 | | E(HARM)=0.000 E(CDIH)=8.668 E(NCS )=0.000 E(NOE )=34.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8079.557 E(kin)=3921.626 temperature=275.295 | | Etotal =-12001.182 grad(E)=26.239 E(BOND)=1437.507 E(ANGL)=1192.409 | | E(DIHE)=2278.578 E(IMPR)=300.499 E(VDW )=713.624 E(ELEC)=-17967.403 | | E(HARM)=0.000 E(CDIH)=10.791 E(NCS )=0.000 E(NOE )=32.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.235 E(kin)=25.651 temperature=1.801 | | Etotal =28.120 grad(E)=0.148 E(BOND)=40.356 E(ANGL)=20.067 | | E(DIHE)=7.800 E(IMPR)=16.465 E(VDW )=25.669 E(ELEC)=50.607 | | E(HARM)=0.000 E(CDIH)=2.789 E(NCS )=0.000 E(NOE )=5.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7984.480 E(kin)=3948.600 temperature=277.188 | | Etotal =-11933.080 grad(E)=26.391 E(BOND)=1453.787 E(ANGL)=1201.525 | | E(DIHE)=2282.570 E(IMPR)=305.428 E(VDW )=696.792 E(ELEC)=-17914.159 | | E(HARM)=0.000 E(CDIH)=10.635 E(NCS )=0.000 E(NOE )=30.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.620 E(kin)=45.998 temperature=3.229 | | Etotal =113.869 grad(E)=0.268 E(BOND)=41.924 E(ANGL)=27.240 | | E(DIHE)=9.696 E(IMPR)=20.139 E(VDW )=31.812 E(ELEC)=81.814 | | E(HARM)=0.000 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=5.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8177.895 E(kin)=3987.480 temperature=279.918 | | Etotal =-12165.375 grad(E)=25.708 E(BOND)=1434.847 E(ANGL)=1140.975 | | E(DIHE)=2288.076 E(IMPR)=276.179 E(VDW )=684.250 E(ELEC)=-18030.083 | | E(HARM)=0.000 E(CDIH)=10.214 E(NCS )=0.000 E(NOE )=30.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8148.936 E(kin)=3927.789 temperature=275.728 | | Etotal =-12076.724 grad(E)=26.066 E(BOND)=1436.123 E(ANGL)=1176.075 | | E(DIHE)=2274.663 E(IMPR)=286.382 E(VDW )=716.748 E(ELEC)=-18012.673 | | E(HARM)=0.000 E(CDIH)=11.357 E(NCS )=0.000 E(NOE )=34.601 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.944 E(kin)=27.536 temperature=1.933 | | Etotal =32.005 grad(E)=0.149 E(BOND)=38.072 E(ANGL)=23.276 | | E(DIHE)=8.871 E(IMPR)=10.155 E(VDW )=25.229 E(ELEC)=38.717 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=4.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8039.299 E(kin)=3941.663 temperature=276.702 | | Etotal =-11980.961 grad(E)=26.282 E(BOND)=1447.899 E(ANGL)=1193.042 | | E(DIHE)=2279.934 E(IMPR)=299.079 E(VDW )=703.444 E(ELEC)=-17946.997 | | E(HARM)=0.000 E(CDIH)=10.876 E(NCS )=0.000 E(NOE )=31.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.791 E(kin)=41.947 temperature=2.945 | | Etotal =116.493 grad(E)=0.281 E(BOND)=41.524 E(ANGL)=28.622 | | E(DIHE)=10.139 E(IMPR)=19.631 E(VDW )=31.230 E(ELEC)=84.372 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=5.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8225.496 E(kin)=3911.445 temperature=274.580 | | Etotal =-12136.941 grad(E)=25.948 E(BOND)=1442.123 E(ANGL)=1170.297 | | E(DIHE)=2274.792 E(IMPR)=276.214 E(VDW )=756.610 E(ELEC)=-18103.980 | | E(HARM)=0.000 E(CDIH)=13.095 E(NCS )=0.000 E(NOE )=33.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8219.408 E(kin)=3921.541 temperature=275.289 | | Etotal =-12140.949 grad(E)=25.938 E(BOND)=1432.376 E(ANGL)=1155.447 | | E(DIHE)=2280.995 E(IMPR)=286.475 E(VDW )=738.638 E(ELEC)=-18073.117 | | E(HARM)=0.000 E(CDIH)=8.893 E(NCS )=0.000 E(NOE )=29.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.611 E(kin)=29.089 temperature=2.042 | | Etotal =27.709 grad(E)=0.219 E(BOND)=29.589 E(ANGL)=19.225 | | E(DIHE)=10.299 E(IMPR)=12.682 E(VDW )=30.235 E(ELEC)=44.868 | | E(HARM)=0.000 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=2.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8084.326 E(kin)=3936.632 temperature=276.348 | | Etotal =-12020.958 grad(E)=26.196 E(BOND)=1444.018 E(ANGL)=1183.643 | | E(DIHE)=2280.199 E(IMPR)=295.928 E(VDW )=712.243 E(ELEC)=-17978.527 | | E(HARM)=0.000 E(CDIH)=10.380 E(NCS )=0.000 E(NOE )=31.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.147 E(kin)=40.089 temperature=2.814 | | Etotal =123.164 grad(E)=0.306 E(BOND)=39.462 E(ANGL)=31.174 | | E(DIHE)=10.190 E(IMPR)=18.948 E(VDW )=34.529 E(ELEC)=93.940 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=4.917 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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 4779 SELRPN: 849 atoms have been selected out of 4779 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 4779 SELRPN: 849 atoms have been selected out of 4779 SELRPN: 849 atoms have been selected out of 4779 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 95 atoms have been selected out of 4779 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 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= 14337 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 velocity [A/ps] : 0.04604 -0.01127 -0.03407 ang. mom. [amu A/ps] : -28550.18039 16758.53904 670.73424 kin. ener. [Kcal/mol] : 0.97283 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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)=-8481.615 E(kin)=3553.970 temperature=249.486 | | Etotal =-12035.585 grad(E)=26.453 E(BOND)=1419.044 E(ANGL)=1210.413 | | E(DIHE)=2274.792 E(IMPR)=360.533 E(VDW )=756.610 E(ELEC)=-18103.980 | | E(HARM)=0.000 E(CDIH)=13.095 E(NCS )=0.000 E(NOE )=33.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8871.357 E(kin)=3638.810 temperature=255.442 | | Etotal =-12510.167 grad(E)=25.335 E(BOND)=1403.099 E(ANGL)=1063.479 | | E(DIHE)=2276.447 E(IMPR)=269.183 E(VDW )=689.202 E(ELEC)=-18245.526 | | E(HARM)=0.000 E(CDIH)=6.854 E(NCS )=0.000 E(NOE )=27.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8696.330 E(kin)=3611.046 temperature=253.492 | | Etotal =-12307.375 grad(E)=25.629 E(BOND)=1415.106 E(ANGL)=1110.370 | | E(DIHE)=2275.262 E(IMPR)=285.744 E(VDW )=745.258 E(ELEC)=-18176.490 | | E(HARM)=0.000 E(CDIH)=10.052 E(NCS )=0.000 E(NOE )=27.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.722 E(kin)=29.518 temperature=2.072 | | Etotal =111.861 grad(E)=0.411 E(BOND)=31.720 E(ANGL)=30.301 | | E(DIHE)=5.235 E(IMPR)=21.914 E(VDW )=25.524 E(ELEC)=47.483 | | E(HARM)=0.000 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=2.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8960.094 E(kin)=3586.701 temperature=251.783 | | Etotal =-12546.795 grad(E)=24.779 E(BOND)=1380.963 E(ANGL)=1068.879 | | E(DIHE)=2278.891 E(IMPR)=273.046 E(VDW )=788.782 E(ELEC)=-18376.268 | | E(HARM)=0.000 E(CDIH)=9.214 E(NCS )=0.000 E(NOE )=29.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8916.509 E(kin)=3569.963 temperature=250.609 | | Etotal =-12486.472 grad(E)=25.215 E(BOND)=1389.357 E(ANGL)=1084.556 | | E(DIHE)=2280.934 E(IMPR)=267.523 E(VDW )=739.340 E(ELEC)=-18289.567 | | E(HARM)=0.000 E(CDIH)=8.833 E(NCS )=0.000 E(NOE )=32.551 | | 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)=25.970 E(kin)=31.036 temperature=2.179 | | Etotal =40.683 grad(E)=0.283 E(BOND)=25.451 E(ANGL)=20.693 | | E(DIHE)=3.807 E(IMPR)=9.903 E(VDW )=40.941 E(ELEC)=74.874 | | E(HARM)=0.000 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=3.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8806.420 E(kin)=3590.504 temperature=252.050 | | Etotal =-12396.924 grad(E)=25.422 E(BOND)=1402.232 E(ANGL)=1097.463 | | E(DIHE)=2278.098 E(IMPR)=276.633 E(VDW )=742.299 E(ELEC)=-18233.028 | | E(HARM)=0.000 E(CDIH)=9.442 E(NCS )=0.000 E(NOE )=29.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.977 E(kin)=36.595 temperature=2.569 | | Etotal =122.894 grad(E)=0.409 E(BOND)=31.507 E(ANGL)=28.979 | | E(DIHE)=5.384 E(IMPR)=19.291 E(VDW )=34.243 E(ELEC)=84.421 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=3.854 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9076.905 E(kin)=3633.243 temperature=255.051 | | Etotal =-12710.148 grad(E)=24.694 E(BOND)=1368.467 E(ANGL)=1045.467 | | E(DIHE)=2276.489 E(IMPR)=248.527 E(VDW )=843.465 E(ELEC)=-18541.573 | | E(HARM)=0.000 E(CDIH)=13.253 E(NCS )=0.000 E(NOE )=35.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9021.898 E(kin)=3577.145 temperature=251.113 | | Etotal =-12599.043 grad(E)=25.008 E(BOND)=1383.674 E(ANGL)=1090.271 | | E(DIHE)=2270.092 E(IMPR)=255.000 E(VDW )=844.876 E(ELEC)=-18482.778 | | E(HARM)=0.000 E(CDIH)=9.646 E(NCS )=0.000 E(NOE )=30.176 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.245 E(kin)=24.590 temperature=1.726 | | Etotal =43.207 grad(E)=0.291 E(BOND)=29.357 E(ANGL)=19.865 | | E(DIHE)=4.531 E(IMPR)=12.122 E(VDW )=23.140 E(ELEC)=55.717 | | E(HARM)=0.000 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=2.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8878.246 E(kin)=3586.051 temperature=251.738 | | Etotal =-12464.297 grad(E)=25.284 E(BOND)=1396.046 E(ANGL)=1095.065 | | E(DIHE)=2275.430 E(IMPR)=269.422 E(VDW )=776.491 E(ELEC)=-18316.278 | | E(HARM)=0.000 E(CDIH)=9.510 E(NCS )=0.000 E(NOE )=30.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.048 E(kin)=33.675 temperature=2.364 | | Etotal =140.603 grad(E)=0.422 E(BOND)=32.025 E(ANGL)=26.512 | | E(DIHE)=6.357 E(IMPR)=20.027 E(VDW )=57.432 E(ELEC)=140.169 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=3.536 | | 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 604749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9133.585 E(kin)=3555.803 temperature=249.614 | | Etotal =-12689.388 grad(E)=24.804 E(BOND)=1344.456 E(ANGL)=1038.462 | | E(DIHE)=2271.221 E(IMPR)=262.981 E(VDW )=867.775 E(ELEC)=-18522.633 | | E(HARM)=0.000 E(CDIH)=19.252 E(NCS )=0.000 E(NOE )=29.097 | | 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)=-9124.705 E(kin)=3566.382 temperature=250.357 | | Etotal =-12691.087 grad(E)=24.866 E(BOND)=1373.921 E(ANGL)=1056.308 | | E(DIHE)=2280.037 E(IMPR)=257.189 E(VDW )=846.764 E(ELEC)=-18540.950 | | E(HARM)=0.000 E(CDIH)=10.959 E(NCS )=0.000 E(NOE )=24.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.548 E(kin)=22.464 temperature=1.577 | | Etotal =21.168 grad(E)=0.154 E(BOND)=28.508 E(ANGL)=17.404 | | E(DIHE)=5.046 E(IMPR)=6.899 E(VDW )=26.219 E(ELEC)=35.032 | | E(HARM)=0.000 E(CDIH)=3.423 E(NCS )=0.000 E(NOE )=4.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8939.861 E(kin)=3581.134 temperature=251.393 | | Etotal =-12520.994 grad(E)=25.179 E(BOND)=1390.515 E(ANGL)=1085.376 | | E(DIHE)=2276.582 E(IMPR)=266.364 E(VDW )=794.059 E(ELEC)=-18372.446 | | E(HARM)=0.000 E(CDIH)=9.873 E(NCS )=0.000 E(NOE )=28.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.323 E(kin)=32.392 temperature=2.274 | | Etotal =156.789 grad(E)=0.415 E(BOND)=32.622 E(ANGL)=29.741 | | E(DIHE)=6.376 E(IMPR)=18.460 E(VDW )=59.763 E(ELEC)=156.546 | | E(HARM)=0.000 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=4.373 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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 4779 SELRPN: 849 atoms have been selected out of 4779 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 4779 SELRPN: 849 atoms have been selected out of 4779 SELRPN: 849 atoms have been selected out of 4779 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 95 atoms have been selected out of 4779 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 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= 14337 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 velocity [A/ps] : 0.03331 0.00253 -0.01665 ang. mom. [amu A/ps] : 84646.60485 -58123.21743 -33434.63815 kin. ener. [Kcal/mol] : 0.39791 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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)=-9385.499 E(kin)=3205.608 temperature=225.031 | | Etotal =-12591.108 grad(E)=25.526 E(BOND)=1322.223 E(ANGL)=1075.187 | | E(DIHE)=2271.221 E(IMPR)=346.770 E(VDW )=867.775 E(ELEC)=-18522.633 | | E(HARM)=0.000 E(CDIH)=19.252 E(NCS )=0.000 E(NOE )=29.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9804.400 E(kin)=3258.232 temperature=228.725 | | Etotal =-13062.631 grad(E)=23.838 E(BOND)=1290.930 E(ANGL)=959.881 | | E(DIHE)=2265.912 E(IMPR)=261.117 E(VDW )=844.385 E(ELEC)=-18725.641 | | E(HARM)=0.000 E(CDIH)=11.771 E(NCS )=0.000 E(NOE )=29.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9617.183 E(kin)=3256.911 temperature=228.633 | | Etotal =-12874.094 grad(E)=24.408 E(BOND)=1326.927 E(ANGL)=1007.620 | | E(DIHE)=2271.218 E(IMPR)=259.135 E(VDW )=830.868 E(ELEC)=-18609.003 | | E(HARM)=0.000 E(CDIH)=12.355 E(NCS )=0.000 E(NOE )=26.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.891 E(kin)=27.045 temperature=1.899 | | Etotal =108.525 grad(E)=0.370 E(BOND)=24.539 E(ANGL)=32.888 | | E(DIHE)=2.943 E(IMPR)=14.132 E(VDW )=15.357 E(ELEC)=59.537 | | E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=5.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9921.338 E(kin)=3195.317 temperature=224.309 | | Etotal =-13116.655 grad(E)=23.644 E(BOND)=1304.525 E(ANGL)=965.002 | | E(DIHE)=2269.286 E(IMPR)=248.941 E(VDW )=929.365 E(ELEC)=-18876.981 | | E(HARM)=0.000 E(CDIH)=11.622 E(NCS )=0.000 E(NOE )=31.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9874.165 E(kin)=3217.729 temperature=225.882 | | Etotal =-13091.894 grad(E)=23.920 E(BOND)=1306.616 E(ANGL)=977.343 | | E(DIHE)=2266.951 E(IMPR)=247.673 E(VDW )=888.129 E(ELEC)=-18816.139 | | E(HARM)=0.000 E(CDIH)=9.503 E(NCS )=0.000 E(NOE )=28.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.318 E(kin)=20.148 temperature=1.414 | | Etotal =35.478 grad(E)=0.249 E(BOND)=23.354 E(ANGL)=27.523 | | E(DIHE)=5.337 E(IMPR)=13.222 E(VDW )=18.976 E(ELEC)=40.148 | | E(HARM)=0.000 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=3.804 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9745.674 E(kin)=3237.320 temperature=227.257 | | Etotal =-12982.994 grad(E)=24.164 E(BOND)=1316.771 E(ANGL)=992.481 | | E(DIHE)=2269.084 E(IMPR)=253.404 E(VDW )=859.499 E(ELEC)=-18712.571 | | E(HARM)=0.000 E(CDIH)=10.929 E(NCS )=0.000 E(NOE )=27.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.834 E(kin)=30.863 temperature=2.167 | | Etotal =135.563 grad(E)=0.399 E(BOND)=26.018 E(ANGL)=33.893 | | E(DIHE)=4.809 E(IMPR)=14.836 E(VDW )=33.432 E(ELEC)=115.346 | | E(HARM)=0.000 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=4.764 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 606471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9945.181 E(kin)=3207.142 temperature=225.139 | | Etotal =-13152.322 grad(E)=23.668 E(BOND)=1265.576 E(ANGL)=965.484 | | E(DIHE)=2287.019 E(IMPR)=256.558 E(VDW )=849.593 E(ELEC)=-18815.447 | | E(HARM)=0.000 E(CDIH)=11.305 E(NCS )=0.000 E(NOE )=27.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9947.067 E(kin)=3208.510 temperature=225.235 | | Etotal =-13155.576 grad(E)=23.697 E(BOND)=1298.391 E(ANGL)=960.221 | | E(DIHE)=2269.945 E(IMPR)=246.448 E(VDW )=863.676 E(ELEC)=-18834.089 | | E(HARM)=0.000 E(CDIH)=8.084 E(NCS )=0.000 E(NOE )=31.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.186 E(kin)=24.245 temperature=1.702 | | Etotal =27.453 grad(E)=0.209 E(BOND)=22.742 E(ANGL)=16.613 | | E(DIHE)=8.537 E(IMPR)=8.721 E(VDW )=31.595 E(ELEC)=29.561 | | E(HARM)=0.000 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=2.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9812.805 E(kin)=3227.717 temperature=226.583 | | Etotal =-13040.521 grad(E)=24.008 E(BOND)=1310.644 E(ANGL)=981.728 | | E(DIHE)=2269.371 E(IMPR)=251.085 E(VDW )=860.891 E(ELEC)=-18753.077 | | E(HARM)=0.000 E(CDIH)=9.981 E(NCS )=0.000 E(NOE )=28.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.837 E(kin)=31.865 temperature=2.237 | | Etotal =138.281 grad(E)=0.411 E(BOND)=26.434 E(ANGL)=33.002 | | E(DIHE)=6.315 E(IMPR)=13.522 E(VDW )=32.890 E(ELEC)=111.546 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=4.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9962.006 E(kin)=3186.381 temperature=223.681 | | Etotal =-13148.388 grad(E)=23.668 E(BOND)=1293.985 E(ANGL)=970.726 | | E(DIHE)=2281.828 E(IMPR)=243.419 E(VDW )=922.034 E(ELEC)=-18901.812 | | E(HARM)=0.000 E(CDIH)=7.026 E(NCS )=0.000 E(NOE )=34.407 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9961.362 E(kin)=3206.861 temperature=225.119 | | Etotal =-13168.223 grad(E)=23.608 E(BOND)=1292.090 E(ANGL)=950.701 | | E(DIHE)=2283.638 E(IMPR)=246.321 E(VDW )=891.546 E(ELEC)=-18869.926 | | E(HARM)=0.000 E(CDIH)=8.198 E(NCS )=0.000 E(NOE )=29.209 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.914 E(kin)=26.392 temperature=1.853 | | Etotal =28.021 grad(E)=0.236 E(BOND)=22.117 E(ANGL)=18.975 | | E(DIHE)=6.591 E(IMPR)=8.677 E(VDW )=37.093 E(ELEC)=43.119 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=3.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9849.944 E(kin)=3222.503 temperature=226.217 | | Etotal =-13072.447 grad(E)=23.908 E(BOND)=1306.006 E(ANGL)=973.971 | | E(DIHE)=2272.938 E(IMPR)=249.894 E(VDW )=868.555 E(ELEC)=-18782.289 | | E(HARM)=0.000 E(CDIH)=9.535 E(NCS )=0.000 E(NOE )=28.943 | | 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 200 steps ----------------------- | E(kin)+E(total)=151.255 E(kin)=31.894 temperature=2.239 | | Etotal =132.647 grad(E)=0.413 E(BOND)=26.663 E(ANGL)=32.975 | | E(DIHE)=8.884 E(IMPR)=12.657 E(VDW )=36.489 E(ELEC)=111.161 | | E(HARM)=0.000 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=4.406 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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 4779 SELRPN: 849 atoms have been selected out of 4779 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 4779 SELRPN: 849 atoms have been selected out of 4779 SELRPN: 849 atoms have been selected out of 4779 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 95 atoms have been selected out of 4779 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 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= 14337 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 velocity [A/ps] : -0.00373 0.00191 0.01104 ang. mom. [amu A/ps] : 48299.82816 -8473.02716 -17444.28372 kin. ener. [Kcal/mol] : 0.03982 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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)=-10288.594 E(kin)=2831.127 temperature=198.743 | | Etotal =-13119.721 grad(E)=23.791 E(BOND)=1270.829 E(ANGL)=1005.445 | | E(DIHE)=2281.828 E(IMPR)=260.523 E(VDW )=922.034 E(ELEC)=-18901.812 | | E(HARM)=0.000 E(CDIH)=7.026 E(NCS )=0.000 E(NOE )=34.407 | | 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 611247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10744.059 E(kin)=2869.608 temperature=201.444 | | Etotal =-13613.667 grad(E)=22.383 E(BOND)=1216.945 E(ANGL)=883.411 | | E(DIHE)=2291.654 E(IMPR)=221.182 E(VDW )=947.132 E(ELEC)=-19208.273 | | E(HARM)=0.000 E(CDIH)=9.528 E(NCS )=0.000 E(NOE )=24.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10556.858 E(kin)=2905.100 temperature=203.936 | | Etotal =-13461.958 grad(E)=22.900 E(BOND)=1241.905 E(ANGL)=898.723 | | E(DIHE)=2287.437 E(IMPR)=233.047 E(VDW )=913.339 E(ELEC)=-19071.905 | | E(HARM)=0.000 E(CDIH)=9.065 E(NCS )=0.000 E(NOE )=26.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.315 E(kin)=29.235 temperature=2.052 | | Etotal =127.451 grad(E)=0.349 E(BOND)=31.385 E(ANGL)=24.161 | | E(DIHE)=2.841 E(IMPR)=11.119 E(VDW )=25.794 E(ELEC)=69.451 | | E(HARM)=0.000 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=4.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10816.077 E(kin)=2841.012 temperature=199.437 | | Etotal =-13657.089 grad(E)=22.357 E(BOND)=1266.461 E(ANGL)=881.153 | | E(DIHE)=2269.085 E(IMPR)=227.925 E(VDW )=979.676 E(ELEC)=-19311.512 | | E(HARM)=0.000 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=24.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10782.545 E(kin)=2856.943 temperature=200.555 | | Etotal =-13639.488 grad(E)=22.519 E(BOND)=1231.743 E(ANGL)=880.946 | | E(DIHE)=2278.245 E(IMPR)=217.622 E(VDW )=959.208 E(ELEC)=-19245.800 | | E(HARM)=0.000 E(CDIH)=8.364 E(NCS )=0.000 E(NOE )=30.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.028 E(kin)=18.587 temperature=1.305 | | Etotal =24.373 grad(E)=0.228 E(BOND)=32.853 E(ANGL)=18.366 | | E(DIHE)=6.465 E(IMPR)=5.631 E(VDW )=7.045 E(ELEC)=27.584 | | E(HARM)=0.000 E(CDIH)=1.440 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10669.702 E(kin)=2881.021 temperature=202.245 | | Etotal =-13550.723 grad(E)=22.709 E(BOND)=1236.824 E(ANGL)=889.835 | | E(DIHE)=2282.841 E(IMPR)=225.334 E(VDW )=936.274 E(ELEC)=-19158.852 | | E(HARM)=0.000 E(CDIH)=8.714 E(NCS )=0.000 E(NOE )=28.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.675 E(kin)=34.349 temperature=2.411 | | Etotal =127.664 grad(E)=0.351 E(BOND)=32.527 E(ANGL)=23.228 | | E(DIHE)=6.787 E(IMPR)=11.711 E(VDW )=29.723 E(ELEC)=101.745 | | E(HARM)=0.000 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=5.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10827.527 E(kin)=2867.651 temperature=201.307 | | Etotal =-13695.178 grad(E)=22.085 E(BOND)=1249.507 E(ANGL)=833.248 | | E(DIHE)=2272.900 E(IMPR)=216.103 E(VDW )=1006.615 E(ELEC)=-19306.656 | | E(HARM)=0.000 E(CDIH)=9.156 E(NCS )=0.000 E(NOE )=23.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10817.487 E(kin)=2851.064 temperature=200.142 | | Etotal =-13668.551 grad(E)=22.445 E(BOND)=1222.635 E(ANGL)=883.023 | | E(DIHE)=2276.042 E(IMPR)=214.576 E(VDW )=973.476 E(ELEC)=-19274.994 | | E(HARM)=0.000 E(CDIH)=9.385 E(NCS )=0.000 E(NOE )=27.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.898 E(kin)=18.443 temperature=1.295 | | Etotal =19.390 grad(E)=0.249 E(BOND)=29.093 E(ANGL)=22.460 | | E(DIHE)=3.478 E(IMPR)=7.827 E(VDW )=21.514 E(ELEC)=32.772 | | E(HARM)=0.000 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=3.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10718.963 E(kin)=2871.035 temperature=201.544 | | Etotal =-13589.999 grad(E)=22.621 E(BOND)=1232.094 E(ANGL)=887.564 | | E(DIHE)=2280.574 E(IMPR)=221.748 E(VDW )=948.674 E(ELEC)=-19197.566 | | E(HARM)=0.000 E(CDIH)=8.938 E(NCS )=0.000 E(NOE )=27.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.832 E(kin)=33.157 temperature=2.328 | | Etotal =118.642 grad(E)=0.344 E(BOND)=32.128 E(ANGL)=23.198 | | E(DIHE)=6.709 E(IMPR)=11.729 E(VDW )=32.416 E(ELEC)=101.276 | | E(HARM)=0.000 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=4.699 | | 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 616387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10825.466 E(kin)=2840.206 temperature=199.380 | | Etotal =-13665.672 grad(E)=22.537 E(BOND)=1219.060 E(ANGL)=897.388 | | E(DIHE)=2266.382 E(IMPR)=209.393 E(VDW )=967.421 E(ELEC)=-19260.341 | | E(HARM)=0.000 E(CDIH)=11.805 E(NCS )=0.000 E(NOE )=23.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10835.000 E(kin)=2848.806 temperature=199.984 | | Etotal =-13683.806 grad(E)=22.413 E(BOND)=1224.157 E(ANGL)=879.963 | | E(DIHE)=2275.475 E(IMPR)=216.037 E(VDW )=964.766 E(ELEC)=-19282.213 | | E(HARM)=0.000 E(CDIH)=12.187 E(NCS )=0.000 E(NOE )=25.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.880 E(kin)=17.660 temperature=1.240 | | Etotal =20.850 grad(E)=0.167 E(BOND)=30.713 E(ANGL)=21.445 | | E(DIHE)=6.509 E(IMPR)=7.186 E(VDW )=18.035 E(ELEC)=29.174 | | E(HARM)=0.000 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=4.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10747.973 E(kin)=2865.478 temperature=201.154 | | Etotal =-13613.451 grad(E)=22.569 E(BOND)=1230.110 E(ANGL)=885.664 | | E(DIHE)=2279.300 E(IMPR)=220.320 E(VDW )=952.697 E(ELEC)=-19218.728 | | E(HARM)=0.000 E(CDIH)=9.750 E(NCS )=0.000 E(NOE )=27.436 | | 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 200 steps ----------------------- | E(kin)+E(total)=133.667 E(kin)=31.546 temperature=2.215 | | Etotal =110.976 grad(E)=0.322 E(BOND)=31.965 E(ANGL)=23.009 | | E(DIHE)=7.016 E(IMPR)=11.055 E(VDW )=30.298 E(ELEC)=96.171 | | E(HARM)=0.000 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=4.689 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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 4779 SELRPN: 849 atoms have been selected out of 4779 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 4779 SELRPN: 849 atoms have been selected out of 4779 SELRPN: 849 atoms have been selected out of 4779 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 95 atoms have been selected out of 4779 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 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= 14337 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 velocity [A/ps] : -0.00534 0.01217 0.01227 ang. mom. [amu A/ps] : 12627.29955 -86225.75131 43558.19500 kin. ener. [Kcal/mol] : 0.09337 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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)=-11206.678 E(kin)=2433.985 temperature=170.864 | | Etotal =-13640.663 grad(E)=22.630 E(BOND)=1200.655 E(ANGL)=932.996 | | E(DIHE)=2266.382 E(IMPR)=217.198 E(VDW )=967.421 E(ELEC)=-19260.341 | | E(HARM)=0.000 E(CDIH)=11.805 E(NCS )=0.000 E(NOE )=23.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11546.645 E(kin)=2531.332 temperature=177.697 | | Etotal =-14077.977 grad(E)=21.023 E(BOND)=1138.991 E(ANGL)=787.164 | | E(DIHE)=2271.466 E(IMPR)=200.710 E(VDW )=976.505 E(ELEC)=-19490.318 | | E(HARM)=0.000 E(CDIH)=14.807 E(NCS )=0.000 E(NOE )=22.698 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11391.867 E(kin)=2535.686 temperature=178.003 | | Etotal =-13927.554 grad(E)=21.637 E(BOND)=1156.309 E(ANGL)=831.509 | | E(DIHE)=2272.181 E(IMPR)=208.391 E(VDW )=940.915 E(ELEC)=-19374.617 | | E(HARM)=0.000 E(CDIH)=12.387 E(NCS )=0.000 E(NOE )=25.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.461 E(kin)=24.577 temperature=1.725 | | Etotal =107.565 grad(E)=0.298 E(BOND)=32.436 E(ANGL)=33.412 | | E(DIHE)=3.678 E(IMPR)=10.494 E(VDW )=18.785 E(ELEC)=65.572 | | E(HARM)=0.000 E(CDIH)=1.830 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 620599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11640.359 E(kin)=2497.377 temperature=175.314 | | Etotal =-14137.736 grad(E)=20.881 E(BOND)=1163.879 E(ANGL)=809.111 | | E(DIHE)=2273.995 E(IMPR)=207.521 E(VDW )=1096.497 E(ELEC)=-19718.300 | | E(HARM)=0.000 E(CDIH)=9.837 E(NCS )=0.000 E(NOE )=19.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11606.641 E(kin)=2503.661 temperature=175.755 | | Etotal =-14110.302 grad(E)=21.172 E(BOND)=1136.429 E(ANGL)=807.892 | | E(DIHE)=2276.259 E(IMPR)=201.559 E(VDW )=1028.694 E(ELEC)=-19594.964 | | E(HARM)=0.000 E(CDIH)=8.982 E(NCS )=0.000 E(NOE )=24.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.835 E(kin)=18.572 temperature=1.304 | | Etotal =33.854 grad(E)=0.263 E(BOND)=22.751 E(ANGL)=14.954 | | E(DIHE)=4.251 E(IMPR)=7.098 E(VDW )=35.431 E(ELEC)=57.418 | | E(HARM)=0.000 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=3.480 | | 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)=-11499.254 E(kin)=2519.674 temperature=176.879 | | Etotal =-14018.928 grad(E)=21.405 E(BOND)=1146.369 E(ANGL)=819.701 | | E(DIHE)=2274.220 E(IMPR)=204.975 E(VDW )=984.804 E(ELEC)=-19484.790 | | E(HARM)=0.000 E(CDIH)=10.685 E(NCS )=0.000 E(NOE )=25.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.043 E(kin)=27.035 temperature=1.898 | | Etotal =121.274 grad(E)=0.365 E(BOND)=29.726 E(ANGL)=28.451 | | E(DIHE)=4.467 E(IMPR)=9.587 E(VDW )=52.253 E(ELEC)=126.239 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=3.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11715.887 E(kin)=2516.503 temperature=176.656 | | Etotal =-14232.391 grad(E)=20.660 E(BOND)=1161.785 E(ANGL)=784.342 | | E(DIHE)=2277.578 E(IMPR)=196.165 E(VDW )=1107.898 E(ELEC)=-19793.596 | | E(HARM)=0.000 E(CDIH)=11.348 E(NCS )=0.000 E(NOE )=22.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11659.480 E(kin)=2502.403 temperature=175.667 | | Etotal =-14161.883 grad(E)=21.041 E(BOND)=1143.712 E(ANGL)=792.608 | | E(DIHE)=2278.981 E(IMPR)=196.610 E(VDW )=1128.240 E(ELEC)=-19739.390 | | E(HARM)=0.000 E(CDIH)=9.734 E(NCS )=0.000 E(NOE )=27.622 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.416 E(kin)=17.953 temperature=1.260 | | Etotal =34.774 grad(E)=0.192 E(BOND)=23.905 E(ANGL)=18.218 | | E(DIHE)=5.419 E(IMPR)=9.974 E(VDW )=18.115 E(ELEC)=31.686 | | E(HARM)=0.000 E(CDIH)=1.169 E(NCS )=0.000 E(NOE )=4.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11552.663 E(kin)=2513.917 temperature=176.475 | | Etotal =-14066.580 grad(E)=21.284 E(BOND)=1145.483 E(ANGL)=810.670 | | E(DIHE)=2275.807 E(IMPR)=202.186 E(VDW )=1032.616 E(ELEC)=-19569.657 | | E(HARM)=0.000 E(CDIH)=10.368 E(NCS )=0.000 E(NOE )=25.947 | | 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 150 steps ----------------------- | E(kin)+E(total)=135.063 E(kin)=25.709 temperature=1.805 | | Etotal =121.447 grad(E)=0.361 E(BOND)=27.949 E(ANGL)=28.520 | | E(DIHE)=5.304 E(IMPR)=10.487 E(VDW )=80.633 E(ELEC)=159.259 | | E(HARM)=0.000 E(CDIH)=2.232 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 | ------------------------------------------------------------------------------- NBONDS: found 623574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11682.030 E(kin)=2481.664 temperature=174.211 | | Etotal =-14163.693 grad(E)=21.061 E(BOND)=1150.686 E(ANGL)=784.089 | | E(DIHE)=2284.019 E(IMPR)=203.266 E(VDW )=1075.083 E(ELEC)=-19695.877 | | E(HARM)=0.000 E(CDIH)=7.184 E(NCS )=0.000 E(NOE )=27.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11701.463 E(kin)=2488.462 temperature=174.688 | | Etotal =-14189.924 grad(E)=20.917 E(BOND)=1128.634 E(ANGL)=788.537 | | E(DIHE)=2280.532 E(IMPR)=197.889 E(VDW )=1081.482 E(ELEC)=-19700.066 | | E(HARM)=0.000 E(CDIH)=7.851 E(NCS )=0.000 E(NOE )=25.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.351 E(kin)=19.468 temperature=1.367 | | Etotal =22.989 grad(E)=0.299 E(BOND)=26.478 E(ANGL)=16.710 | | E(DIHE)=3.213 E(IMPR)=5.153 E(VDW )=15.987 E(ELEC)=26.917 | | E(HARM)=0.000 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=2.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11589.863 E(kin)=2507.553 temperature=176.028 | | Etotal =-14097.416 grad(E)=21.192 E(BOND)=1141.271 E(ANGL)=805.137 | | E(DIHE)=2276.988 E(IMPR)=201.112 E(VDW )=1044.833 E(ELEC)=-19602.259 | | E(HARM)=0.000 E(CDIH)=9.738 E(NCS )=0.000 E(NOE )=25.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.641 E(kin)=26.683 temperature=1.873 | | Etotal =118.519 grad(E)=0.381 E(BOND)=28.537 E(ANGL)=27.779 | | E(DIHE)=5.279 E(IMPR)=9.622 E(VDW )=73.402 E(ELEC)=149.641 | | E(HARM)=0.000 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=3.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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 4779 SELRPN: 849 atoms have been selected out of 4779 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 4779 SELRPN: 849 atoms have been selected out of 4779 SELRPN: 849 atoms have been selected out of 4779 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 95 atoms have been selected out of 4779 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 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= 14337 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 velocity [A/ps] : 0.00799 -0.00399 0.00608 ang. mom. [amu A/ps] : -88726.02620 4746.94712-136982.08643 kin. ener. [Kcal/mol] : 0.03329 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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)=-11985.470 E(kin)=2150.317 temperature=150.951 | | Etotal =-14135.787 grad(E)=21.209 E(BOND)=1141.383 E(ANGL)=813.532 | | E(DIHE)=2284.019 E(IMPR)=211.033 E(VDW )=1075.083 E(ELEC)=-19695.877 | | E(HARM)=0.000 E(CDIH)=7.184 E(NCS )=0.000 E(NOE )=27.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12368.213 E(kin)=2149.983 temperature=150.927 | | Etotal =-14518.197 grad(E)=20.120 E(BOND)=1099.590 E(ANGL)=729.949 | | E(DIHE)=2289.325 E(IMPR)=184.627 E(VDW )=1079.878 E(ELEC)=-19932.594 | | E(HARM)=0.000 E(CDIH)=7.648 E(NCS )=0.000 E(NOE )=23.381 | | 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)=-12227.661 E(kin)=2183.617 temperature=153.288 | | Etotal =-14411.277 grad(E)=20.280 E(BOND)=1070.316 E(ANGL)=734.005 | | E(DIHE)=2291.742 E(IMPR)=190.452 E(VDW )=1056.587 E(ELEC)=-19784.737 | | E(HARM)=0.000 E(CDIH)=7.171 E(NCS )=0.000 E(NOE )=23.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.495 E(kin)=29.530 temperature=2.073 | | Etotal =96.871 grad(E)=0.427 E(BOND)=28.618 E(ANGL)=19.813 | | E(DIHE)=4.916 E(IMPR)=7.073 E(VDW )=20.098 E(ELEC)=80.929 | | E(HARM)=0.000 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=2.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12469.830 E(kin)=2179.643 temperature=153.009 | | Etotal =-14649.473 grad(E)=19.332 E(BOND)=1076.047 E(ANGL)=689.774 | | E(DIHE)=2278.676 E(IMPR)=187.630 E(VDW )=1212.274 E(ELEC)=-20125.420 | | E(HARM)=0.000 E(CDIH)=8.628 E(NCS )=0.000 E(NOE )=22.919 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12409.979 E(kin)=2149.143 temperature=150.868 | | Etotal =-14559.122 grad(E)=19.893 E(BOND)=1064.231 E(ANGL)=702.426 | | E(DIHE)=2285.502 E(IMPR)=190.821 E(VDW )=1147.182 E(ELEC)=-19985.485 | | E(HARM)=0.000 E(CDIH)=8.092 E(NCS )=0.000 E(NOE )=28.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.749 E(kin)=16.591 temperature=1.165 | | Etotal =36.767 grad(E)=0.284 E(BOND)=25.987 E(ANGL)=17.584 | | E(DIHE)=6.064 E(IMPR)=5.949 E(VDW )=53.472 E(ELEC)=84.313 | | E(HARM)=0.000 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=3.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12318.820 E(kin)=2166.380 temperature=152.078 | | Etotal =-14485.200 grad(E)=20.087 E(BOND)=1067.274 E(ANGL)=718.216 | | E(DIHE)=2288.622 E(IMPR)=190.637 E(VDW )=1101.884 E(ELEC)=-19885.111 | | E(HARM)=0.000 E(CDIH)=7.632 E(NCS )=0.000 E(NOE )=25.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.421 E(kin)=29.508 temperature=2.071 | | Etotal =104.079 grad(E)=0.411 E(BOND)=27.503 E(ANGL)=24.499 | | E(DIHE)=6.341 E(IMPR)=6.538 E(VDW )=60.691 E(ELEC)=130.016 | | E(HARM)=0.000 E(CDIH)=1.342 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 | ------------------------------------------------------------------------------- NBONDS: found 626145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12495.109 E(kin)=2143.306 temperature=150.458 | | Etotal =-14638.415 grad(E)=19.564 E(BOND)=1060.032 E(ANGL)=695.804 | | E(DIHE)=2276.873 E(IMPR)=191.790 E(VDW )=1122.232 E(ELEC)=-20022.401 | | E(HARM)=0.000 E(CDIH)=13.875 E(NCS )=0.000 E(NOE )=23.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12491.115 E(kin)=2139.293 temperature=150.177 | | Etotal =-14630.409 grad(E)=19.721 E(BOND)=1053.413 E(ANGL)=711.041 | | E(DIHE)=2276.584 E(IMPR)=191.821 E(VDW )=1164.757 E(ELEC)=-20060.841 | | E(HARM)=0.000 E(CDIH)=8.482 E(NCS )=0.000 E(NOE )=24.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.501 E(kin)=14.786 temperature=1.038 | | Etotal =15.179 grad(E)=0.262 E(BOND)=22.263 E(ANGL)=15.370 | | E(DIHE)=3.258 E(IMPR)=5.971 E(VDW )=20.043 E(ELEC)=31.312 | | E(HARM)=0.000 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=2.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12376.252 E(kin)=2157.351 temperature=151.444 | | Etotal =-14533.603 grad(E)=19.965 E(BOND)=1062.654 E(ANGL)=715.824 | | E(DIHE)=2284.609 E(IMPR)=191.031 E(VDW )=1122.842 E(ELEC)=-19943.688 | | E(HARM)=0.000 E(CDIH)=7.915 E(NCS )=0.000 E(NOE )=25.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.120 E(kin)=28.573 temperature=2.006 | | Etotal =109.472 grad(E)=0.406 E(BOND)=26.687 E(ANGL)=22.143 | | E(DIHE)=7.909 E(IMPR)=6.379 E(VDW )=58.890 E(ELEC)=135.863 | | E(HARM)=0.000 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=3.381 | | 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 626787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12492.846 E(kin)=2121.719 temperature=148.943 | | Etotal =-14614.565 grad(E)=19.937 E(BOND)=1052.289 E(ANGL)=733.527 | | E(DIHE)=2269.477 E(IMPR)=184.799 E(VDW )=1117.429 E(ELEC)=-20002.793 | | E(HARM)=0.000 E(CDIH)=10.382 E(NCS )=0.000 E(NOE )=20.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12499.833 E(kin)=2136.639 temperature=149.990 | | Etotal =-14636.472 grad(E)=19.695 E(BOND)=1048.912 E(ANGL)=713.054 | | E(DIHE)=2274.039 E(IMPR)=189.463 E(VDW )=1115.518 E(ELEC)=-20012.971 | | E(HARM)=0.000 E(CDIH)=10.944 E(NCS )=0.000 E(NOE )=24.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.637 E(kin)=12.788 temperature=0.898 | | Etotal =14.087 grad(E)=0.240 E(BOND)=25.960 E(ANGL)=17.137 | | E(DIHE)=5.582 E(IMPR)=8.194 E(VDW )=11.632 E(ELEC)=26.758 | | E(HARM)=0.000 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=2.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12407.147 E(kin)=2152.173 temperature=151.081 | | Etotal =-14559.320 grad(E)=19.897 E(BOND)=1059.218 E(ANGL)=715.132 | | E(DIHE)=2281.967 E(IMPR)=190.639 E(VDW )=1121.011 E(ELEC)=-19961.009 | | E(HARM)=0.000 E(CDIH)=8.672 E(NCS )=0.000 E(NOE )=25.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.761 E(kin)=27.086 temperature=1.901 | | Etotal =104.985 grad(E)=0.390 E(BOND)=27.167 E(ANGL)=21.038 | | E(DIHE)=8.698 E(IMPR)=6.911 E(VDW )=51.428 E(ELEC)=122.160 | | E(HARM)=0.000 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=3.151 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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 4779 SELRPN: 849 atoms have been selected out of 4779 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 4779 SELRPN: 849 atoms have been selected out of 4779 SELRPN: 849 atoms have been selected out of 4779 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 95 atoms have been selected out of 4779 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 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= 14337 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 velocity [A/ps] : 0.02291 -0.00287 0.01047 ang. mom. [amu A/ps] : 42457.67530 90958.23633 88998.07933 kin. ener. [Kcal/mol] : 0.18351 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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)=-12766.239 E(kin)=1813.365 temperature=127.297 | | Etotal =-14579.604 grad(E)=20.137 E(BOND)=1052.289 E(ANGL)=763.814 | | E(DIHE)=2269.477 E(IMPR)=189.473 E(VDW )=1117.429 E(ELEC)=-20002.793 | | E(HARM)=0.000 E(CDIH)=10.382 E(NCS )=0.000 E(NOE )=20.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13210.883 E(kin)=1803.353 temperature=126.594 | | Etotal =-15014.236 grad(E)=18.159 E(BOND)=981.344 E(ANGL)=632.350 | | E(DIHE)=2276.238 E(IMPR)=176.551 E(VDW )=1118.677 E(ELEC)=-20239.263 | | E(HARM)=0.000 E(CDIH)=11.789 E(NCS )=0.000 E(NOE )=28.079 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13041.522 E(kin)=1834.034 temperature=128.748 | | Etotal =-14875.556 grad(E)=18.706 E(BOND)=1000.160 E(ANGL)=663.474 | | E(DIHE)=2275.567 E(IMPR)=181.093 E(VDW )=1103.404 E(ELEC)=-20131.683 | | E(HARM)=0.000 E(CDIH)=9.305 E(NCS )=0.000 E(NOE )=23.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.470 E(kin)=24.955 temperature=1.752 | | Etotal =107.486 grad(E)=0.361 E(BOND)=27.247 E(ANGL)=26.192 | | E(DIHE)=3.309 E(IMPR)=5.741 E(VDW )=18.623 E(ELEC)=77.959 | | E(HARM)=0.000 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=4.361 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13298.457 E(kin)=1790.059 temperature=125.661 | | Etotal =-15088.516 grad(E)=17.871 E(BOND)=1017.480 E(ANGL)=603.448 | | E(DIHE)=2283.683 E(IMPR)=176.822 E(VDW )=1251.577 E(ELEC)=-20448.826 | | E(HARM)=0.000 E(CDIH)=7.366 E(NCS )=0.000 E(NOE )=19.934 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13257.234 E(kin)=1790.873 temperature=125.718 | | Etotal =-15048.107 grad(E)=18.193 E(BOND)=979.728 E(ANGL)=636.316 | | E(DIHE)=2282.276 E(IMPR)=172.227 E(VDW )=1213.918 E(ELEC)=-20364.888 | | E(HARM)=0.000 E(CDIH)=8.288 E(NCS )=0.000 E(NOE )=24.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.593 E(kin)=15.104 temperature=1.060 | | Etotal =34.960 grad(E)=0.221 E(BOND)=22.745 E(ANGL)=16.301 | | E(DIHE)=4.880 E(IMPR)=5.234 E(VDW )=41.771 E(ELEC)=70.291 | | E(HARM)=0.000 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=2.686 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13149.378 E(kin)=1812.454 temperature=127.233 | | Etotal =-14961.832 grad(E)=18.449 E(BOND)=989.944 E(ANGL)=649.895 | | E(DIHE)=2278.922 E(IMPR)=176.660 E(VDW )=1158.661 E(ELEC)=-20248.286 | | E(HARM)=0.000 E(CDIH)=8.796 E(NCS )=0.000 E(NOE )=23.575 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.337 E(kin)=29.852 temperature=2.096 | | Etotal =117.606 grad(E)=0.394 E(BOND)=27.097 E(ANGL)=25.695 | | E(DIHE)=5.351 E(IMPR)=7.059 E(VDW )=64.025 E(ELEC)=138.222 | | E(HARM)=0.000 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=3.650 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 629899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13276.755 E(kin)=1780.379 temperature=124.981 | | Etotal =-15057.134 grad(E)=18.227 E(BOND)=1013.960 E(ANGL)=637.036 | | E(DIHE)=2268.794 E(IMPR)=166.189 E(VDW )=1187.346 E(ELEC)=-20363.761 | | E(HARM)=0.000 E(CDIH)=8.830 E(NCS )=0.000 E(NOE )=24.473 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13288.989 E(kin)=1778.127 temperature=124.823 | | Etotal =-15067.116 grad(E)=18.131 E(BOND)=975.844 E(ANGL)=619.640 | | E(DIHE)=2281.136 E(IMPR)=175.228 E(VDW )=1226.156 E(ELEC)=-20378.396 | | E(HARM)=0.000 E(CDIH)=7.539 E(NCS )=0.000 E(NOE )=25.737 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.032 E(kin)=10.399 temperature=0.730 | | Etotal =12.243 grad(E)=0.147 E(BOND)=19.553 E(ANGL)=13.913 | | E(DIHE)=7.113 E(IMPR)=7.736 E(VDW )=30.377 E(ELEC)=43.326 | | E(HARM)=0.000 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=2.330 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13195.915 E(kin)=1801.011 temperature=126.430 | | Etotal =-14996.927 grad(E)=18.343 E(BOND)=985.244 E(ANGL)=639.810 | | E(DIHE)=2279.660 E(IMPR)=176.183 E(VDW )=1181.159 E(ELEC)=-20291.656 | | E(HARM)=0.000 E(CDIH)=8.377 E(NCS )=0.000 E(NOE )=24.296 | | 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)=134.331 E(kin)=29.866 temperature=2.097 | | Etotal =108.324 grad(E)=0.365 E(BOND)=25.712 E(ANGL)=26.610 | | E(DIHE)=6.086 E(IMPR)=7.323 E(VDW )=63.661 E(ELEC)=130.861 | | E(HARM)=0.000 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=3.425 | | 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 631211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13293.196 E(kin)=1758.457 temperature=123.442 | | Etotal =-15051.653 grad(E)=18.392 E(BOND)=1015.715 E(ANGL)=634.561 | | E(DIHE)=2272.381 E(IMPR)=169.644 E(VDW )=1175.993 E(ELEC)=-20351.160 | | E(HARM)=0.000 E(CDIH)=8.410 E(NCS )=0.000 E(NOE )=22.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13288.118 E(kin)=1782.409 temperature=125.124 | | Etotal =-15070.526 grad(E)=18.110 E(BOND)=971.202 E(ANGL)=621.916 | | E(DIHE)=2272.868 E(IMPR)=173.863 E(VDW )=1198.430 E(ELEC)=-20338.762 | | E(HARM)=0.000 E(CDIH)=7.451 E(NCS )=0.000 E(NOE )=22.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.436 E(kin)=15.511 temperature=1.089 | | Etotal =15.533 grad(E)=0.154 E(BOND)=21.473 E(ANGL)=13.375 | | E(DIHE)=2.512 E(IMPR)=8.986 E(VDW )=9.274 E(ELEC)=19.323 | | E(HARM)=0.000 E(CDIH)=1.100 E(NCS )=0.000 E(NOE )=2.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13218.966 E(kin)=1796.361 temperature=126.103 | | Etotal =-15015.327 grad(E)=18.285 E(BOND)=981.733 E(ANGL)=635.337 | | E(DIHE)=2277.962 E(IMPR)=175.603 E(VDW )=1185.477 E(ELEC)=-20303.432 | | E(HARM)=0.000 E(CDIH)=8.146 E(NCS )=0.000 E(NOE )=23.848 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.050 E(kin)=28.179 temperature=1.978 | | Etotal =99.381 grad(E)=0.341 E(BOND)=25.457 E(ANGL)=25.216 | | E(DIHE)=6.165 E(IMPR)=7.837 E(VDW )=55.830 E(ELEC)=115.554 | | E(HARM)=0.000 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=3.246 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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 4779 SELRPN: 849 atoms have been selected out of 4779 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 4779 SELRPN: 849 atoms have been selected out of 4779 SELRPN: 849 atoms have been selected out of 4779 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 95 atoms have been selected out of 4779 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 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= 14337 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 velocity [A/ps] : -0.00695 0.00715 -0.01189 ang. mom. [amu A/ps] : -47525.36241 21949.99672 20761.21189 kin. ener. [Kcal/mol] : 0.06877 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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)=-13600.777 E(kin)=1426.907 temperature=100.168 | | Etotal =-15027.685 grad(E)=18.530 E(BOND)=1015.715 E(ANGL)=658.530 | | E(DIHE)=2272.381 E(IMPR)=169.644 E(VDW )=1175.993 E(ELEC)=-20351.160 | | E(HARM)=0.000 E(CDIH)=8.410 E(NCS )=0.000 E(NOE )=22.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14000.177 E(kin)=1450.701 temperature=101.838 | | Etotal =-15450.877 grad(E)=16.431 E(BOND)=918.722 E(ANGL)=555.039 | | E(DIHE)=2270.688 E(IMPR)=138.675 E(VDW )=1193.324 E(ELEC)=-20559.075 | | E(HARM)=0.000 E(CDIH)=10.040 E(NCS )=0.000 E(NOE )=21.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13836.788 E(kin)=1473.215 temperature=103.419 | | Etotal =-15310.004 grad(E)=16.946 E(BOND)=918.539 E(ANGL)=563.691 | | E(DIHE)=2275.984 E(IMPR)=154.406 E(VDW )=1153.743 E(ELEC)=-20408.507 | | E(HARM)=0.000 E(CDIH)=8.205 E(NCS )=0.000 E(NOE )=23.936 | | 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)=115.052 E(kin)=21.595 temperature=1.516 | | Etotal =100.397 grad(E)=0.405 E(BOND)=20.844 E(ANGL)=24.626 | | E(DIHE)=2.708 E(IMPR)=5.467 E(VDW )=21.674 E(ELEC)=84.088 | | E(HARM)=0.000 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=1.788 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14047.989 E(kin)=1428.545 temperature=100.283 | | Etotal =-15476.534 grad(E)=16.108 E(BOND)=922.617 E(ANGL)=538.266 | | E(DIHE)=2281.380 E(IMPR)=148.751 E(VDW )=1281.060 E(ELEC)=-20677.535 | | E(HARM)=0.000 E(CDIH)=8.141 E(NCS )=0.000 E(NOE )=20.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14038.065 E(kin)=1429.442 temperature=100.346 | | Etotal =-15467.507 grad(E)=16.386 E(BOND)=902.044 E(ANGL)=536.320 | | E(DIHE)=2277.490 E(IMPR)=148.911 E(VDW )=1262.137 E(ELEC)=-20627.871 | | E(HARM)=0.000 E(CDIH)=7.733 E(NCS )=0.000 E(NOE )=25.728 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.436 E(kin)=12.860 temperature=0.903 | | Etotal =14.940 grad(E)=0.229 E(BOND)=19.919 E(ANGL)=14.019 | | E(DIHE)=4.576 E(IMPR)=7.753 E(VDW )=34.355 E(ELEC)=55.296 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=2.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13937.427 E(kin)=1451.329 temperature=101.882 | | Etotal =-15388.755 grad(E)=16.666 E(BOND)=910.292 E(ANGL)=550.005 | | E(DIHE)=2276.737 E(IMPR)=151.658 E(VDW )=1207.940 E(ELEC)=-20518.189 | | E(HARM)=0.000 E(CDIH)=7.969 E(NCS )=0.000 E(NOE )=24.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.757 E(kin)=28.193 temperature=1.979 | | Etotal =106.551 grad(E)=0.432 E(BOND)=21.992 E(ANGL)=24.265 | | E(DIHE)=3.834 E(IMPR)=7.249 E(VDW )=61.338 E(ELEC)=130.745 | | E(HARM)=0.000 E(CDIH)=1.307 E(NCS )=0.000 E(NOE )=2.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14042.299 E(kin)=1429.771 temperature=100.369 | | Etotal =-15472.070 grad(E)=16.086 E(BOND)=911.720 E(ANGL)=517.223 | | E(DIHE)=2281.249 E(IMPR)=147.602 E(VDW )=1213.356 E(ELEC)=-20581.630 | | E(HARM)=0.000 E(CDIH)=10.598 E(NCS )=0.000 E(NOE )=27.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14055.287 E(kin)=1423.772 temperature=99.948 | | Etotal =-15479.059 grad(E)=16.328 E(BOND)=896.754 E(ANGL)=542.161 | | E(DIHE)=2284.195 E(IMPR)=147.219 E(VDW )=1231.016 E(ELEC)=-20611.492 | | E(HARM)=0.000 E(CDIH)=8.023 E(NCS )=0.000 E(NOE )=23.064 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.704 E(kin)=12.811 temperature=0.899 | | Etotal =15.883 grad(E)=0.213 E(BOND)=21.091 E(ANGL)=10.844 | | E(DIHE)=2.472 E(IMPR)=3.727 E(VDW )=18.650 E(ELEC)=31.445 | | E(HARM)=0.000 E(CDIH)=1.282 E(NCS )=0.000 E(NOE )=1.920 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13976.713 E(kin)=1442.143 temperature=101.237 | | Etotal =-15418.857 grad(E)=16.553 E(BOND)=905.779 E(ANGL)=547.391 | | E(DIHE)=2279.223 E(IMPR)=150.178 E(VDW )=1215.632 E(ELEC)=-20549.290 | | E(HARM)=0.000 E(CDIH)=7.987 E(NCS )=0.000 E(NOE )=24.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.736 E(kin)=27.448 temperature=1.927 | | Etotal =97.289 grad(E)=0.406 E(BOND)=22.615 E(ANGL)=21.104 | | E(DIHE)=4.919 E(IMPR)=6.636 E(VDW )=52.369 E(ELEC)=116.878 | | E(HARM)=0.000 E(CDIH)=1.299 E(NCS )=0.000 E(NOE )=2.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14030.923 E(kin)=1434.711 temperature=100.716 | | Etotal =-15465.634 grad(E)=16.463 E(BOND)=907.491 E(ANGL)=547.589 | | E(DIHE)=2281.415 E(IMPR)=149.090 E(VDW )=1257.289 E(ELEC)=-20636.045 | | E(HARM)=0.000 E(CDIH)=9.034 E(NCS )=0.000 E(NOE )=18.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14034.050 E(kin)=1423.801 temperature=99.950 | | Etotal =-15457.851 grad(E)=16.407 E(BOND)=898.337 E(ANGL)=544.518 | | E(DIHE)=2281.571 E(IMPR)=150.185 E(VDW )=1217.186 E(ELEC)=-20578.755 | | E(HARM)=0.000 E(CDIH)=7.886 E(NCS )=0.000 E(NOE )=21.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.457 E(kin)=6.951 temperature=0.488 | | Etotal =7.265 grad(E)=0.112 E(BOND)=23.082 E(ANGL)=9.748 | | E(DIHE)=3.430 E(IMPR)=5.038 E(VDW )=17.811 E(ELEC)=32.957 | | E(HARM)=0.000 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=2.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13991.048 E(kin)=1437.558 temperature=100.915 | | Etotal =-15428.605 grad(E)=16.517 E(BOND)=903.919 E(ANGL)=546.673 | | E(DIHE)=2279.810 E(IMPR)=150.180 E(VDW )=1216.020 E(ELEC)=-20556.656 | | E(HARM)=0.000 E(CDIH)=7.962 E(NCS )=0.000 E(NOE )=23.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.639 E(kin)=25.302 temperature=1.776 | | Etotal =86.006 grad(E)=0.362 E(BOND)=22.960 E(ANGL)=18.957 | | E(DIHE)=4.704 E(IMPR)=6.275 E(VDW )=46.224 E(ELEC)=103.342 | | E(HARM)=0.000 E(CDIH)=1.227 E(NCS )=0.000 E(NOE )=2.820 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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 4779 SELRPN: 849 atoms have been selected out of 4779 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 4779 SELRPN: 849 atoms have been selected out of 4779 SELRPN: 849 atoms have been selected out of 4779 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 95 atoms have been selected out of 4779 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 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= 14337 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 velocity [A/ps] : -0.00774 -0.00721 -0.00867 ang. mom. [amu A/ps] : -78369.22652 -67906.67112 63953.43535 kin. ener. [Kcal/mol] : 0.05343 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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)=-14408.140 E(kin)=1057.494 temperature=74.235 | | Etotal =-15465.634 grad(E)=16.463 E(BOND)=907.491 E(ANGL)=547.589 | | E(DIHE)=2281.415 E(IMPR)=149.090 E(VDW )=1257.289 E(ELEC)=-20636.045 | | E(HARM)=0.000 E(CDIH)=9.034 E(NCS )=0.000 E(NOE )=18.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14794.951 E(kin)=1088.674 temperature=76.424 | | Etotal =-15883.625 grad(E)=14.231 E(BOND)=833.417 E(ANGL)=443.330 | | E(DIHE)=2272.080 E(IMPR)=123.440 E(VDW )=1258.395 E(ELEC)=-20846.111 | | E(HARM)=0.000 E(CDIH)=8.796 E(NCS )=0.000 E(NOE )=23.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14644.002 E(kin)=1115.859 temperature=78.332 | | Etotal =-15759.861 grad(E)=14.763 E(BOND)=835.036 E(ANGL)=481.755 | | E(DIHE)=2274.144 E(IMPR)=131.903 E(VDW )=1218.489 E(ELEC)=-20730.542 | | E(HARM)=0.000 E(CDIH)=7.875 E(NCS )=0.000 E(NOE )=21.479 | | 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)=119.911 E(kin)=25.305 temperature=1.776 | | Etotal =103.514 grad(E)=0.506 E(BOND)=32.712 E(ANGL)=23.599 | | E(DIHE)=2.506 E(IMPR)=6.112 E(VDW )=22.048 E(ELEC)=65.789 | | E(HARM)=0.000 E(CDIH)=1.009 E(NCS )=0.000 E(NOE )=1.738 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14840.219 E(kin)=1059.349 temperature=74.365 | | Etotal =-15899.568 grad(E)=14.062 E(BOND)=849.328 E(ANGL)=452.229 | | E(DIHE)=2283.208 E(IMPR)=136.804 E(VDW )=1347.878 E(ELEC)=-20995.426 | | E(HARM)=0.000 E(CDIH)=6.832 E(NCS )=0.000 E(NOE )=19.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14822.744 E(kin)=1072.988 temperature=75.323 | | Etotal =-15895.733 grad(E)=14.196 E(BOND)=820.573 E(ANGL)=463.179 | | E(DIHE)=2280.308 E(IMPR)=125.787 E(VDW )=1314.166 E(ELEC)=-20929.556 | | E(HARM)=0.000 E(CDIH)=7.113 E(NCS )=0.000 E(NOE )=22.698 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.394 E(kin)=12.187 temperature=0.855 | | Etotal =17.885 grad(E)=0.263 E(BOND)=25.702 E(ANGL)=11.327 | | E(DIHE)=3.384 E(IMPR)=4.507 E(VDW )=31.979 E(ELEC)=50.584 | | E(HARM)=0.000 E(CDIH)=1.087 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)=-14733.373 E(kin)=1094.424 temperature=76.828 | | Etotal =-15827.797 grad(E)=14.480 E(BOND)=827.804 E(ANGL)=472.467 | | E(DIHE)=2277.226 E(IMPR)=128.845 E(VDW )=1266.327 E(ELEC)=-20830.049 | | E(HARM)=0.000 E(CDIH)=7.494 E(NCS )=0.000 E(NOE )=22.089 | | 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 100 steps ----------------------- | E(kin)+E(total)=123.613 E(kin)=29.222 temperature=2.051 | | Etotal =100.662 grad(E)=0.493 E(BOND)=30.292 E(ANGL)=20.709 | | E(DIHE)=4.285 E(IMPR)=6.179 E(VDW )=55.163 E(ELEC)=115.521 | | E(HARM)=0.000 E(CDIH)=1.116 E(NCS )=0.000 E(NOE )=1.581 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14862.925 E(kin)=1082.190 temperature=75.969 | | Etotal =-15945.114 grad(E)=13.772 E(BOND)=840.389 E(ANGL)=475.435 | | E(DIHE)=2271.276 E(IMPR)=126.170 E(VDW )=1311.038 E(ELEC)=-20997.138 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=22.087 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14840.902 E(kin)=1071.606 temperature=75.226 | | Etotal =-15912.508 grad(E)=14.132 E(BOND)=819.902 E(ANGL)=462.681 | | E(DIHE)=2277.242 E(IMPR)=129.614 E(VDW )=1350.925 E(ELEC)=-20982.728 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=23.655 | | 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)=8.271 E(kin)=10.947 temperature=0.768 | | Etotal =15.377 grad(E)=0.197 E(BOND)=25.845 E(ANGL)=10.243 | | E(DIHE)=5.356 E(IMPR)=3.638 E(VDW )=23.632 E(ELEC)=34.877 | | E(HARM)=0.000 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=2.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14769.216 E(kin)=1086.818 temperature=76.294 | | Etotal =-15856.034 grad(E)=14.364 E(BOND)=825.170 E(ANGL)=469.205 | | E(DIHE)=2277.232 E(IMPR)=129.101 E(VDW )=1294.526 E(ELEC)=-20880.942 | | E(HARM)=0.000 E(CDIH)=7.063 E(NCS )=0.000 E(NOE )=22.611 | | 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 150 steps ----------------------- | E(kin)+E(total)=113.044 E(kin)=26.924 temperature=1.890 | | Etotal =91.808 grad(E)=0.449 E(BOND)=29.125 E(ANGL)=18.498 | | E(DIHE)=4.669 E(IMPR)=5.477 E(VDW )=61.686 E(ELEC)=120.343 | | E(HARM)=0.000 E(CDIH)=1.331 E(NCS )=0.000 E(NOE )=2.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14812.904 E(kin)=1057.503 temperature=74.236 | | Etotal =-15870.407 grad(E)=14.414 E(BOND)=863.206 E(ANGL)=488.555 | | E(DIHE)=2286.633 E(IMPR)=127.887 E(VDW )=1297.243 E(ELEC)=-20965.289 | | E(HARM)=0.000 E(CDIH)=8.484 E(NCS )=0.000 E(NOE )=22.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14832.578 E(kin)=1062.157 temperature=74.563 | | Etotal =-15894.734 grad(E)=14.158 E(BOND)=817.299 E(ANGL)=467.865 | | E(DIHE)=2281.450 E(IMPR)=129.583 E(VDW )=1305.654 E(ELEC)=-20925.067 | | E(HARM)=0.000 E(CDIH)=7.090 E(NCS )=0.000 E(NOE )=21.392 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.000 E(kin)=8.746 temperature=0.614 | | Etotal =16.790 grad(E)=0.151 E(BOND)=25.586 E(ANGL)=8.955 | | E(DIHE)=5.811 E(IMPR)=3.798 E(VDW )=10.781 E(ELEC)=32.536 | | E(HARM)=0.000 E(CDIH)=0.571 E(NCS )=0.000 E(NOE )=1.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14785.056 E(kin)=1080.653 temperature=75.861 | | Etotal =-15865.709 grad(E)=14.313 E(BOND)=823.202 E(ANGL)=468.870 | | E(DIHE)=2278.286 E(IMPR)=129.222 E(VDW )=1297.308 E(ELEC)=-20891.973 | | E(HARM)=0.000 E(CDIH)=7.069 E(NCS )=0.000 E(NOE )=22.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.026 E(kin)=26.016 temperature=1.826 | | Etotal =81.687 grad(E)=0.406 E(BOND)=28.487 E(ANGL)=16.644 | | E(DIHE)=5.304 E(IMPR)=5.114 E(VDW )=53.909 E(ELEC)=107.199 | | E(HARM)=0.000 E(CDIH)=1.187 E(NCS )=0.000 E(NOE )=1.985 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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 4779 SELRPN: 849 atoms have been selected out of 4779 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 4779 SELRPN: 849 atoms have been selected out of 4779 SELRPN: 849 atoms have been selected out of 4779 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 95 atoms have been selected out of 4779 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 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= 14337 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 velocity [A/ps] : -0.00559 0.00151 0.00884 ang. mom. [amu A/ps] : 12867.79081 -20176.75625 -20278.84883 kin. ener. [Kcal/mol] : 0.03188 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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)=-15171.703 E(kin)=698.704 temperature=49.048 | | Etotal =-15870.407 grad(E)=14.414 E(BOND)=863.206 E(ANGL)=488.555 | | E(DIHE)=2286.633 E(IMPR)=127.887 E(VDW )=1297.243 E(ELEC)=-20965.289 | | E(HARM)=0.000 E(CDIH)=8.484 E(NCS )=0.000 E(NOE )=22.873 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15569.764 E(kin)=735.132 temperature=51.606 | | Etotal =-16304.896 grad(E)=11.600 E(BOND)=761.550 E(ANGL)=398.273 | | E(DIHE)=2275.208 E(IMPR)=105.525 E(VDW )=1348.540 E(ELEC)=-21220.993 | | E(HARM)=0.000 E(CDIH)=5.867 E(NCS )=0.000 E(NOE )=21.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15420.775 E(kin)=761.053 temperature=53.425 | | Etotal =-16181.828 grad(E)=12.240 E(BOND)=747.738 E(ANGL)=409.522 | | E(DIHE)=2280.086 E(IMPR)=114.735 E(VDW )=1300.463 E(ELEC)=-21063.253 | | E(HARM)=0.000 E(CDIH)=6.843 E(NCS )=0.000 E(NOE )=22.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.708 E(kin)=28.010 temperature=1.966 | | Etotal =103.025 grad(E)=0.575 E(BOND)=26.671 E(ANGL)=20.515 | | E(DIHE)=5.605 E(IMPR)=3.770 E(VDW )=26.131 E(ELEC)=93.733 | | E(HARM)=0.000 E(CDIH)=0.738 E(NCS )=0.000 E(NOE )=1.248 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15613.768 E(kin)=708.634 temperature=49.746 | | Etotal =-16322.403 grad(E)=11.473 E(BOND)=756.846 E(ANGL)=372.266 | | E(DIHE)=2273.513 E(IMPR)=114.391 E(VDW )=1381.444 E(ELEC)=-21246.111 | | E(HARM)=0.000 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=18.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15602.323 E(kin)=716.925 temperature=50.328 | | Etotal =-16319.248 grad(E)=11.529 E(BOND)=734.540 E(ANGL)=388.775 | | E(DIHE)=2274.647 E(IMPR)=111.940 E(VDW )=1371.961 E(ELEC)=-21228.882 | | E(HARM)=0.000 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=21.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.159 E(kin)=11.295 temperature=0.793 | | Etotal =13.162 grad(E)=0.200 E(BOND)=23.897 E(ANGL)=9.454 | | E(DIHE)=1.785 E(IMPR)=3.346 E(VDW )=10.406 E(ELEC)=28.550 | | E(HARM)=0.000 E(CDIH)=1.115 E(NCS )=0.000 E(NOE )=1.738 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15511.549 E(kin)=738.989 temperature=51.876 | | Etotal =-16250.538 grad(E)=11.885 E(BOND)=741.139 E(ANGL)=399.148 | | E(DIHE)=2277.367 E(IMPR)=113.338 E(VDW )=1336.212 E(ELEC)=-21146.068 | | E(HARM)=0.000 E(CDIH)=6.349 E(NCS )=0.000 E(NOE )=21.976 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.867 E(kin)=30.706 temperature=2.156 | | Etotal =100.572 grad(E)=0.559 E(BOND)=26.168 E(ANGL)=19.046 | | E(DIHE)=4.969 E(IMPR)=3.828 E(VDW )=40.909 E(ELEC)=107.975 | | E(HARM)=0.000 E(CDIH)=1.067 E(NCS )=0.000 E(NOE )=1.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15618.339 E(kin)=718.139 temperature=50.413 | | Etotal =-16336.477 grad(E)=11.433 E(BOND)=744.408 E(ANGL)=370.867 | | E(DIHE)=2271.347 E(IMPR)=109.559 E(VDW )=1384.266 E(ELEC)=-21245.389 | | E(HARM)=0.000 E(CDIH)=6.651 E(NCS )=0.000 E(NOE )=21.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15616.456 E(kin)=713.139 temperature=50.062 | | Etotal =-16329.596 grad(E)=11.467 E(BOND)=729.576 E(ANGL)=385.537 | | E(DIHE)=2271.581 E(IMPR)=109.624 E(VDW )=1387.306 E(ELEC)=-21241.816 | | E(HARM)=0.000 E(CDIH)=6.997 E(NCS )=0.000 E(NOE )=21.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.185 E(kin)=8.533 temperature=0.599 | | Etotal =8.372 grad(E)=0.158 E(BOND)=22.869 E(ANGL)=7.766 | | E(DIHE)=2.485 E(IMPR)=3.280 E(VDW )=9.639 E(ELEC)=24.476 | | E(HARM)=0.000 E(CDIH)=0.668 E(NCS )=0.000 E(NOE )=1.461 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15546.518 E(kin)=730.373 temperature=51.272 | | Etotal =-16276.891 grad(E)=11.745 E(BOND)=737.284 E(ANGL)=394.611 | | E(DIHE)=2275.438 E(IMPR)=112.100 E(VDW )=1353.243 E(ELEC)=-21177.984 | | E(HARM)=0.000 E(CDIH)=6.565 E(NCS )=0.000 E(NOE )=21.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.057 E(kin)=28.308 temperature=1.987 | | Etotal =90.307 grad(E)=0.505 E(BOND)=25.701 E(ANGL)=17.410 | | E(DIHE)=5.095 E(IMPR)=4.052 E(VDW )=41.555 E(ELEC)=100.047 | | E(HARM)=0.000 E(CDIH)=1.000 E(NCS )=0.000 E(NOE )=1.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15594.759 E(kin)=697.051 temperature=48.932 | | Etotal =-16291.810 grad(E)=11.882 E(BOND)=747.703 E(ANGL)=399.357 | | E(DIHE)=2276.749 E(IMPR)=112.228 E(VDW )=1384.067 E(ELEC)=-21240.171 | | E(HARM)=0.000 E(CDIH)=6.441 E(NCS )=0.000 E(NOE )=21.817 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15606.762 E(kin)=709.114 temperature=49.779 | | Etotal =-16315.876 grad(E)=11.518 E(BOND)=731.369 E(ANGL)=387.767 | | E(DIHE)=2273.747 E(IMPR)=112.322 E(VDW )=1361.527 E(ELEC)=-21209.072 | | E(HARM)=0.000 E(CDIH)=6.131 E(NCS )=0.000 E(NOE )=20.333 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.094 E(kin)=6.335 temperature=0.445 | | Etotal =8.623 grad(E)=0.146 E(BOND)=22.556 E(ANGL)=6.884 | | E(DIHE)=2.326 E(IMPR)=2.401 E(VDW )=15.056 E(ELEC)=25.693 | | E(HARM)=0.000 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=1.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15561.579 E(kin)=725.058 temperature=50.898 | | Etotal =-16286.637 grad(E)=11.688 E(BOND)=735.805 E(ANGL)=392.900 | | E(DIHE)=2275.015 E(IMPR)=112.155 E(VDW )=1355.314 E(ELEC)=-21185.756 | | E(HARM)=0.000 E(CDIH)=6.457 E(NCS )=0.000 E(NOE )=21.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.208 E(kin)=26.378 temperature=1.852 | | Etotal =80.126 grad(E)=0.454 E(BOND)=25.083 E(ANGL)=15.747 | | E(DIHE)=4.621 E(IMPR)=3.710 E(VDW )=36.941 E(ELEC)=88.619 | | E(HARM)=0.000 E(CDIH)=0.942 E(NCS )=0.000 E(NOE )=1.681 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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 4779 SELRPN: 849 atoms have been selected out of 4779 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 4779 SELRPN: 849 atoms have been selected out of 4779 SELRPN: 849 atoms have been selected out of 4779 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 SELRPN: 4779 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 SELRPN: 5 atoms have been selected out of 4779 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 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 SELRPN: 7 atoms have been selected out of 4779 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 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 SELRPN: 6 atoms have been selected out of 4779 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 95 atoms have been selected out of 4779 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 SELRPN: 102 atoms have been selected out of 4779 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4779 atoms have been selected out of 4779 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= 14337 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 velocity [A/ps] : -0.00262 0.00322 -0.01491 ang. mom. [amu A/ps] : 6960.76421 -10936.06677 -13153.69475 kin. ener. [Kcal/mol] : 0.06844 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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)=-15935.924 E(kin)=355.886 temperature=24.983 | | Etotal =-16291.810 grad(E)=11.882 E(BOND)=747.703 E(ANGL)=399.357 | | E(DIHE)=2276.749 E(IMPR)=112.228 E(VDW )=1384.067 E(ELEC)=-21240.171 | | E(HARM)=0.000 E(CDIH)=6.441 E(NCS )=0.000 E(NOE )=21.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16327.577 E(kin)=374.533 temperature=26.292 | | Etotal =-16702.110 grad(E)=8.158 E(BOND)=652.757 E(ANGL)=305.406 | | E(DIHE)=2268.010 E(IMPR)=90.880 E(VDW )=1387.949 E(ELEC)=-21432.545 | | E(HARM)=0.000 E(CDIH)=6.527 E(NCS )=0.000 E(NOE )=18.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16189.337 E(kin)=403.844 temperature=28.349 | | Etotal =-16593.181 grad(E)=8.907 E(BOND)=654.410 E(ANGL)=324.528 | | E(DIHE)=2271.382 E(IMPR)=98.575 E(VDW )=1359.970 E(ELEC)=-21327.625 | | E(HARM)=0.000 E(CDIH)=5.944 E(NCS )=0.000 E(NOE )=19.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.068 E(kin)=28.646 temperature=2.011 | | Etotal =95.182 grad(E)=0.768 E(BOND)=20.079 E(ANGL)=17.621 | | E(DIHE)=2.905 E(IMPR)=4.003 E(VDW )=15.077 E(ELEC)=63.810 | | E(HARM)=0.000 E(CDIH)=0.555 E(NCS )=0.000 E(NOE )=1.327 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 640515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16369.935 E(kin)=359.744 temperature=25.254 | | Etotal =-16729.679 grad(E)=7.813 E(BOND)=652.031 E(ANGL)=295.558 | | E(DIHE)=2269.340 E(IMPR)=93.266 E(VDW )=1439.091 E(ELEC)=-21504.936 | | E(HARM)=0.000 E(CDIH)=4.913 E(NCS )=0.000 E(NOE )=21.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16354.772 E(kin)=360.836 temperature=25.330 | | Etotal =-16715.608 grad(E)=8.043 E(BOND)=639.575 E(ANGL)=306.560 | | E(DIHE)=2268.861 E(IMPR)=90.392 E(VDW )=1425.767 E(ELEC)=-21473.056 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=20.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.466 E(kin)=8.282 temperature=0.581 | | Etotal =11.504 grad(E)=0.260 E(BOND)=13.278 E(ANGL)=5.942 | | E(DIHE)=1.370 E(IMPR)=2.062 E(VDW )=16.626 E(ELEC)=28.680 | | E(HARM)=0.000 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=1.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16272.055 E(kin)=382.340 temperature=26.840 | | Etotal =-16654.394 grad(E)=8.475 E(BOND)=646.993 E(ANGL)=315.544 | | E(DIHE)=2270.121 E(IMPR)=94.483 E(VDW )=1392.868 E(ELEC)=-21400.340 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=19.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.758 E(kin)=30.116 temperature=2.114 | | Etotal =91.341 grad(E)=0.718 E(BOND)=18.568 E(ANGL)=15.925 | | E(DIHE)=2.597 E(IMPR)=5.184 E(VDW )=36.526 E(ELEC)=87.947 | | E(HARM)=0.000 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=1.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16365.696 E(kin)=364.614 temperature=25.596 | | Etotal =-16730.310 grad(E)=7.841 E(BOND)=647.930 E(ANGL)=308.998 | | E(DIHE)=2270.969 E(IMPR)=88.883 E(VDW )=1441.900 E(ELEC)=-21513.712 | | E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=18.956 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16370.572 E(kin)=355.791 temperature=24.976 | | Etotal =-16726.363 grad(E)=7.957 E(BOND)=641.252 E(ANGL)=307.339 | | E(DIHE)=2269.903 E(IMPR)=91.813 E(VDW )=1446.977 E(ELEC)=-21510.086 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=21.121 | | 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 50 steps ----------------------- | E(kin)+E(total)=2.679 E(kin)=6.004 temperature=0.421 | | Etotal =6.589 grad(E)=0.185 E(BOND)=13.208 E(ANGL)=4.240 | | E(DIHE)=1.800 E(IMPR)=1.339 E(VDW )=5.437 E(ELEC)=12.878 | | E(HARM)=0.000 E(CDIH)=0.517 E(NCS )=0.000 E(NOE )=1.157 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16304.894 E(kin)=373.490 temperature=26.219 | | Etotal =-16678.384 grad(E)=8.302 E(BOND)=645.079 E(ANGL)=312.809 | | E(DIHE)=2270.048 E(IMPR)=93.593 E(VDW )=1410.904 E(ELEC)=-21436.922 | | E(HARM)=0.000 E(CDIH)=5.765 E(NCS )=0.000 E(NOE )=20.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.789 E(kin)=27.809 temperature=1.952 | | Etotal =82.022 grad(E)=0.644 E(BOND)=17.184 E(ANGL)=13.785 | | E(DIHE)=2.364 E(IMPR)=4.483 E(VDW )=39.369 E(ELEC)=88.816 | | E(HARM)=0.000 E(CDIH)=0.631 E(NCS )=0.000 E(NOE )=1.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16338.090 E(kin)=346.536 temperature=24.327 | | Etotal =-16684.627 grad(E)=8.312 E(BOND)=657.317 E(ANGL)=323.643 | | E(DIHE)=2274.345 E(IMPR)=93.360 E(VDW )=1404.370 E(ELEC)=-21465.890 | | E(HARM)=0.000 E(CDIH)=7.358 E(NCS )=0.000 E(NOE )=20.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16357.499 E(kin)=352.481 temperature=24.744 | | Etotal =-16709.981 grad(E)=8.038 E(BOND)=638.651 E(ANGL)=310.580 | | E(DIHE)=2271.075 E(IMPR)=92.641 E(VDW )=1413.686 E(ELEC)=-21462.758 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=20.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.608 E(kin)=4.792 temperature=0.336 | | Etotal =11.619 grad(E)=0.141 E(BOND)=12.120 E(ANGL)=6.717 | | E(DIHE)=1.569 E(IMPR)=1.881 E(VDW )=13.335 E(ELEC)=20.856 | | E(HARM)=0.000 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=0.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16318.045 E(kin)=368.238 temperature=25.850 | | Etotal =-16686.283 grad(E)=8.236 E(BOND)=643.472 E(ANGL)=312.251 | | E(DIHE)=2270.305 E(IMPR)=93.355 E(VDW )=1411.600 E(ELEC)=-21443.381 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=20.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.343 E(kin)=25.855 temperature=1.815 | | Etotal =72.571 grad(E)=0.573 E(BOND)=16.308 E(ANGL)=12.439 | | E(DIHE)=2.237 E(IMPR)=4.016 E(VDW )=34.761 E(ELEC)=78.422 | | E(HARM)=0.000 E(CDIH)=0.672 E(NCS )=0.000 E(NOE )=1.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.83703 -8.78719 -17.10142 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= 14337 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16684.627 grad(E)=8.312 E(BOND)=657.317 E(ANGL)=323.643 | | E(DIHE)=2274.345 E(IMPR)=93.360 E(VDW )=1404.370 E(ELEC)=-21465.890 | | E(HARM)=0.000 E(CDIH)=7.358 E(NCS )=0.000 E(NOE )=20.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16692.777 grad(E)=7.992 E(BOND)=653.498 E(ANGL)=320.162 | | E(DIHE)=2274.322 E(IMPR)=92.415 E(VDW )=1404.238 E(ELEC)=-21465.575 | | E(HARM)=0.000 E(CDIH)=7.296 E(NCS )=0.000 E(NOE )=20.867 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16751.581 grad(E)=5.503 E(BOND)=623.990 E(ANGL)=294.937 | | E(DIHE)=2274.165 E(IMPR)=87.293 E(VDW )=1403.143 E(ELEC)=-21462.737 | | E(HARM)=0.000 E(CDIH)=6.784 E(NCS )=0.000 E(NOE )=20.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16791.425 grad(E)=5.455 E(BOND)=593.484 E(ANGL)=277.286 | | E(DIHE)=2274.081 E(IMPR)=92.972 E(VDW )=1401.629 E(ELEC)=-21457.794 | | E(HARM)=0.000 E(CDIH)=6.106 E(NCS )=0.000 E(NOE )=20.811 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16800.093 grad(E)=8.213 E(BOND)=572.130 E(ANGL)=275.424 | | E(DIHE)=2274.326 E(IMPR)=105.017 E(VDW )=1399.796 E(ELEC)=-21453.319 | | E(HARM)=0.000 E(CDIH)=5.897 E(NCS )=0.000 E(NOE )=20.635 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16816.814 grad(E)=3.821 E(BOND)=578.814 E(ANGL)=274.719 | | E(DIHE)=2274.181 E(IMPR)=83.563 E(VDW )=1400.552 E(ELEC)=-21455.323 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=20.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16837.213 grad(E)=2.648 E(BOND)=568.044 E(ANGL)=269.391 | | E(DIHE)=2273.922 E(IMPR)=80.000 E(VDW )=1399.558 E(ELEC)=-21454.784 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=20.588 | | 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= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-16851.155 grad(E)=2.868 E(BOND)=560.062 E(ANGL)=264.703 | | E(DIHE)=2273.544 E(IMPR)=79.616 E(VDW )=1398.047 E(ELEC)=-21453.853 | | E(HARM)=0.000 E(CDIH)=6.338 E(NCS )=0.000 E(NOE )=20.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16851.742 grad(E)=6.222 E(BOND)=555.018 E(ANGL)=261.364 | | E(DIHE)=2273.010 E(IMPR)=91.593 E(VDW )=1396.154 E(ELEC)=-21455.277 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=20.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =-16860.976 grad(E)=2.827 E(BOND)=556.321 E(ANGL)=262.174 | | E(DIHE)=2273.248 E(IMPR)=78.291 E(VDW )=1397.034 E(ELEC)=-21454.574 | | E(HARM)=0.000 E(CDIH)=6.225 E(NCS )=0.000 E(NOE )=20.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16873.032 grad(E)=2.188 E(BOND)=552.133 E(ANGL)=259.508 | | E(DIHE)=2272.967 E(IMPR)=76.710 E(VDW )=1395.674 E(ELEC)=-21456.368 | | E(HARM)=0.000 E(CDIH)=6.122 E(NCS )=0.000 E(NOE )=20.222 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16873.930 grad(E)=2.793 E(BOND)=551.465 E(ANGL)=259.090 | | E(DIHE)=2272.880 E(IMPR)=78.106 E(VDW )=1395.227 E(ELEC)=-21457.008 | | E(HARM)=0.000 E(CDIH)=6.114 E(NCS )=0.000 E(NOE )=20.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16887.437 grad(E)=2.528 E(BOND)=548.880 E(ANGL)=255.934 | | E(DIHE)=2272.520 E(IMPR)=76.767 E(VDW )=1393.099 E(ELEC)=-21460.910 | | E(HARM)=0.000 E(CDIH)=6.253 E(NCS )=0.000 E(NOE )=20.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16887.500 grad(E)=2.706 E(BOND)=548.892 E(ANGL)=255.843 | | E(DIHE)=2272.498 E(IMPR)=77.227 E(VDW )=1392.959 E(ELEC)=-21461.194 | | E(HARM)=0.000 E(CDIH)=6.264 E(NCS )=0.000 E(NOE )=20.010 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16898.120 grad(E)=2.690 E(BOND)=549.112 E(ANGL)=253.438 | | E(DIHE)=2272.134 E(IMPR)=77.361 E(VDW )=1390.784 E(ELEC)=-21467.234 | | E(HARM)=0.000 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=19.781 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16898.423 grad(E)=2.273 E(BOND)=548.693 E(ANGL)=253.524 | | E(DIHE)=2272.178 E(IMPR)=76.227 E(VDW )=1391.060 E(ELEC)=-21466.377 | | E(HARM)=0.000 E(CDIH)=6.460 E(NCS )=0.000 E(NOE )=19.811 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16909.508 grad(E)=1.742 E(BOND)=549.383 E(ANGL)=251.176 | | E(DIHE)=2271.728 E(IMPR)=75.126 E(VDW )=1389.691 E(ELEC)=-21472.663 | | E(HARM)=0.000 E(CDIH)=6.378 E(NCS )=0.000 E(NOE )=19.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-16912.140 grad(E)=2.544 E(BOND)=551.639 E(ANGL)=250.404 | | E(DIHE)=2271.420 E(IMPR)=77.222 E(VDW )=1388.802 E(ELEC)=-21477.539 | | E(HARM)=0.000 E(CDIH)=6.334 E(NCS )=0.000 E(NOE )=19.577 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16924.629 grad(E)=3.047 E(BOND)=555.237 E(ANGL)=248.495 | | E(DIHE)=2271.178 E(IMPR)=79.595 E(VDW )=1387.235 E(ELEC)=-21491.754 | | E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=19.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16924.730 grad(E)=2.789 E(BOND)=554.711 E(ANGL)=248.464 | | E(DIHE)=2271.193 E(IMPR)=78.743 E(VDW )=1387.329 E(ELEC)=-21490.590 | | E(HARM)=0.000 E(CDIH)=5.958 E(NCS )=0.000 E(NOE )=19.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-16933.833 grad(E)=3.044 E(BOND)=559.065 E(ANGL)=248.173 | | E(DIHE)=2271.255 E(IMPR)=80.145 E(VDW )=1386.332 E(ELEC)=-21503.961 | | E(HARM)=0.000 E(CDIH)=5.765 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-16934.590 grad(E)=2.306 E(BOND)=557.546 E(ANGL)=247.931 | | E(DIHE)=2271.227 E(IMPR)=78.095 E(VDW )=1386.474 E(ELEC)=-21501.069 | | E(HARM)=0.000 E(CDIH)=5.802 E(NCS )=0.000 E(NOE )=19.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16943.715 grad(E)=1.394 E(BOND)=558.795 E(ANGL)=246.457 | | E(DIHE)=2271.193 E(IMPR)=76.141 E(VDW )=1385.818 E(ELEC)=-21507.342 | | E(HARM)=0.000 E(CDIH)=5.865 E(NCS )=0.000 E(NOE )=19.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-16945.018 grad(E)=1.749 E(BOND)=560.704 E(ANGL)=246.281 | | E(DIHE)=2271.192 E(IMPR)=76.719 E(VDW )=1385.585 E(ELEC)=-21510.759 | | E(HARM)=0.000 E(CDIH)=5.922 E(NCS )=0.000 E(NOE )=19.337 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-16950.783 grad(E)=1.999 E(BOND)=560.858 E(ANGL)=244.765 | | E(DIHE)=2271.025 E(IMPR)=76.856 E(VDW )=1385.158 E(ELEC)=-21514.643 | | E(HARM)=0.000 E(CDIH)=5.900 E(NCS )=0.000 E(NOE )=19.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-16950.792 grad(E)=1.924 E(BOND)=560.802 E(ANGL)=244.789 | | E(DIHE)=2271.029 E(IMPR)=76.718 E(VDW )=1385.169 E(ELEC)=-21514.500 | | E(HARM)=0.000 E(CDIH)=5.900 E(NCS )=0.000 E(NOE )=19.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16956.738 grad(E)=1.896 E(BOND)=560.208 E(ANGL)=243.632 | | E(DIHE)=2270.956 E(IMPR)=76.610 E(VDW )=1384.797 E(ELEC)=-21517.987 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=19.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16956.743 grad(E)=1.953 E(BOND)=560.223 E(ANGL)=243.620 | | E(DIHE)=2270.955 E(IMPR)=76.720 E(VDW )=1384.790 E(ELEC)=-21518.093 | | E(HARM)=0.000 E(CDIH)=5.765 E(NCS )=0.000 E(NOE )=19.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16963.799 grad(E)=1.873 E(BOND)=558.376 E(ANGL)=243.120 | | E(DIHE)=2271.033 E(IMPR)=76.511 E(VDW )=1384.608 E(ELEC)=-21522.346 | | E(HARM)=0.000 E(CDIH)=5.619 E(NCS )=0.000 E(NOE )=19.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16964.051 grad(E)=2.256 E(BOND)=558.250 E(ANGL)=243.228 | | E(DIHE)=2271.059 E(IMPR)=77.243 E(VDW )=1384.610 E(ELEC)=-21523.313 | | E(HARM)=0.000 E(CDIH)=5.589 E(NCS )=0.000 E(NOE )=19.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-16969.393 grad(E)=2.308 E(BOND)=556.692 E(ANGL)=244.259 | | E(DIHE)=2270.963 E(IMPR)=77.654 E(VDW )=1384.765 E(ELEC)=-21528.529 | | E(HARM)=0.000 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=19.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16969.810 grad(E)=1.755 E(BOND)=556.735 E(ANGL)=243.866 | | E(DIHE)=2270.978 E(IMPR)=76.533 E(VDW )=1384.690 E(ELEC)=-21527.426 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=19.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16974.643 grad(E)=1.078 E(BOND)=554.928 E(ANGL)=243.616 | | E(DIHE)=2270.662 E(IMPR)=75.834 E(VDW )=1384.685 E(ELEC)=-21529.205 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=19.336 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16975.499 grad(E)=1.365 E(BOND)=554.468 E(ANGL)=243.828 | | E(DIHE)=2270.483 E(IMPR)=76.438 E(VDW )=1384.745 E(ELEC)=-21530.329 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=19.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-16979.538 grad(E)=1.288 E(BOND)=552.642 E(ANGL)=242.565 | | E(DIHE)=2270.445 E(IMPR)=76.199 E(VDW )=1384.883 E(ELEC)=-21531.112 | | E(HARM)=0.000 E(CDIH)=5.424 E(NCS )=0.000 E(NOE )=19.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16979.664 grad(E)=1.532 E(BOND)=552.421 E(ANGL)=242.418 | | E(DIHE)=2270.442 E(IMPR)=76.562 E(VDW )=1384.928 E(ELEC)=-21531.275 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=19.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-16983.462 grad(E)=1.940 E(BOND)=551.441 E(ANGL)=240.927 | | E(DIHE)=2270.452 E(IMPR)=77.572 E(VDW )=1385.254 E(ELEC)=-21533.965 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=19.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16983.491 grad(E)=1.779 E(BOND)=551.468 E(ANGL)=241.009 | | E(DIHE)=2270.449 E(IMPR)=77.255 E(VDW )=1385.220 E(ELEC)=-21533.748 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=19.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16988.827 grad(E)=1.146 E(BOND)=551.580 E(ANGL)=240.257 | | E(DIHE)=2270.220 E(IMPR)=76.360 E(VDW )=1385.795 E(ELEC)=-21537.953 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=19.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-16989.807 grad(E)=1.496 E(BOND)=552.355 E(ANGL)=240.268 | | E(DIHE)=2270.088 E(IMPR)=76.911 E(VDW )=1386.267 E(ELEC)=-21540.668 | | E(HARM)=0.000 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=19.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-16994.122 grad(E)=1.758 E(BOND)=553.646 E(ANGL)=239.852 | | E(DIHE)=2269.641 E(IMPR)=77.671 E(VDW )=1387.581 E(ELEC)=-21547.610 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=19.652 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-16994.127 grad(E)=1.699 E(BOND)=553.572 E(ANGL)=239.847 | | E(DIHE)=2269.655 E(IMPR)=77.555 E(VDW )=1387.534 E(ELEC)=-21547.381 | | E(HARM)=0.000 E(CDIH)=5.442 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16998.632 grad(E)=1.241 E(BOND)=555.551 E(ANGL)=239.729 | | E(DIHE)=2269.385 E(IMPR)=76.964 E(VDW )=1389.119 E(ELEC)=-21554.590 | | E(HARM)=0.000 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=19.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-16998.641 grad(E)=1.293 E(BOND)=555.692 E(ANGL)=239.755 | | E(DIHE)=2269.373 E(IMPR)=77.036 E(VDW )=1389.196 E(ELEC)=-21554.910 | | E(HARM)=0.000 E(CDIH)=5.484 E(NCS )=0.000 E(NOE )=19.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17002.238 grad(E)=1.099 E(BOND)=555.431 E(ANGL)=238.766 | | E(DIHE)=2269.297 E(IMPR)=76.665 E(VDW )=1390.188 E(ELEC)=-21557.740 | | E(HARM)=0.000 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=19.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17002.818 grad(E)=1.574 E(BOND)=555.739 E(ANGL)=238.475 | | E(DIHE)=2269.267 E(IMPR)=77.155 E(VDW )=1390.827 E(ELEC)=-21559.409 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=19.814 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17004.522 grad(E)=2.364 E(BOND)=556.948 E(ANGL)=237.870 | | E(DIHE)=2269.124 E(IMPR)=78.068 E(VDW )=1392.619 E(ELEC)=-21564.254 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=19.853 | | 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= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-17005.442 grad(E)=1.365 E(BOND)=556.252 E(ANGL)=237.946 | | E(DIHE)=2269.173 E(IMPR)=76.617 E(VDW )=1391.920 E(ELEC)=-21562.459 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=19.837 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0001 ----------------------- | Etotal =-17008.259 grad(E)=0.911 E(BOND)=556.550 E(ANGL)=237.658 | | E(DIHE)=2269.124 E(IMPR)=75.932 E(VDW )=1392.786 E(ELEC)=-21565.426 | | E(HARM)=0.000 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=19.827 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17008.888 grad(E)=1.221 E(BOND)=557.160 E(ANGL)=237.700 | | E(DIHE)=2269.102 E(IMPR)=76.172 E(VDW )=1393.473 E(ELEC)=-21567.629 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=19.821 | | 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= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-17011.790 grad(E)=1.300 E(BOND)=557.310 E(ANGL)=237.632 | | E(DIHE)=2269.142 E(IMPR)=76.034 E(VDW )=1394.810 E(ELEC)=-21571.735 | | E(HARM)=0.000 E(CDIH)=5.212 E(NCS )=0.000 E(NOE )=19.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17011.797 grad(E)=1.367 E(BOND)=557.350 E(ANGL)=237.652 | | E(DIHE)=2269.145 E(IMPR)=76.111 E(VDW )=1394.884 E(ELEC)=-21571.950 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=19.804 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17014.458 grad(E)=1.319 E(BOND)=556.965 E(ANGL)=237.631 | | E(DIHE)=2268.969 E(IMPR)=76.383 E(VDW )=1396.322 E(ELEC)=-21575.590 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=19.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17014.477 grad(E)=1.211 E(BOND)=556.948 E(ANGL)=237.602 | | E(DIHE)=2268.981 E(IMPR)=76.220 E(VDW )=1396.204 E(ELEC)=-21575.305 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=19.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17017.253 grad(E)=0.854 E(BOND)=555.422 E(ANGL)=237.132 | | E(DIHE)=2268.757 E(IMPR)=75.919 E(VDW )=1397.191 E(ELEC)=-21576.483 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=19.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17017.552 grad(E)=1.113 E(BOND)=555.017 E(ANGL)=237.101 | | E(DIHE)=2268.665 E(IMPR)=76.225 E(VDW )=1397.665 E(ELEC)=-21577.011 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=19.806 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17019.123 grad(E)=1.663 E(BOND)=553.446 E(ANGL)=236.784 | | E(DIHE)=2268.507 E(IMPR)=76.707 E(VDW )=1398.923 E(ELEC)=-21578.369 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=19.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17019.413 grad(E)=1.149 E(BOND)=553.748 E(ANGL)=236.783 | | E(DIHE)=2268.549 E(IMPR)=76.091 E(VDW )=1398.553 E(ELEC)=-21577.987 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=19.814 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17021.407 grad(E)=0.858 E(BOND)=553.303 E(ANGL)=236.903 | | E(DIHE)=2268.454 E(IMPR)=75.566 E(VDW )=1399.552 E(ELEC)=-21580.159 | | E(HARM)=0.000 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=19.822 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17021.417 grad(E)=0.919 E(BOND)=553.305 E(ANGL)=236.939 | | E(DIHE)=2268.447 E(IMPR)=75.599 E(VDW )=1399.631 E(ELEC)=-21580.324 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=19.822 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17023.153 grad(E)=0.828 E(BOND)=553.360 E(ANGL)=237.003 | | E(DIHE)=2268.363 E(IMPR)=75.531 E(VDW )=1400.479 E(ELEC)=-21582.811 | | E(HARM)=0.000 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=19.827 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-17023.393 grad(E)=1.172 E(BOND)=553.552 E(ANGL)=237.150 | | E(DIHE)=2268.323 E(IMPR)=75.880 E(VDW )=1400.949 E(ELEC)=-21584.140 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=19.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17025.071 grad(E)=1.277 E(BOND)=554.290 E(ANGL)=237.339 | | E(DIHE)=2268.197 E(IMPR)=75.933 E(VDW )=1402.406 E(ELEC)=-21588.078 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=19.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17025.110 grad(E)=1.100 E(BOND)=554.149 E(ANGL)=237.283 | | E(DIHE)=2268.213 E(IMPR)=75.753 E(VDW )=1402.210 E(ELEC)=-21587.564 | | E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=19.824 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17027.099 grad(E)=0.808 E(BOND)=554.379 E(ANGL)=236.856 | | E(DIHE)=2268.162 E(IMPR)=75.375 E(VDW )=1403.384 E(ELEC)=-21590.136 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=19.798 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17027.319 grad(E)=1.066 E(BOND)=554.642 E(ANGL)=236.768 | | E(DIHE)=2268.142 E(IMPR)=75.599 E(VDW )=1403.945 E(ELEC)=-21591.317 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=19.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17029.057 grad(E)=1.140 E(BOND)=554.990 E(ANGL)=236.236 | | E(DIHE)=2268.142 E(IMPR)=75.553 E(VDW )=1405.704 E(ELEC)=-21594.659 | | E(HARM)=0.000 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=19.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17029.105 grad(E)=0.968 E(BOND)=554.878 E(ANGL)=236.268 | | E(DIHE)=2268.140 E(IMPR)=75.384 E(VDW )=1405.448 E(ELEC)=-21594.188 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=19.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17030.811 grad(E)=0.775 E(BOND)=555.546 E(ANGL)=236.276 | | E(DIHE)=2268.025 E(IMPR)=75.088 E(VDW )=1406.836 E(ELEC)=-21597.507 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=19.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17030.857 grad(E)=0.906 E(BOND)=555.743 E(ANGL)=236.319 | | E(DIHE)=2268.004 E(IMPR)=75.191 E(VDW )=1407.112 E(ELEC)=-21598.148 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=19.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-17032.745 grad(E)=0.744 E(BOND)=556.865 E(ANGL)=236.846 | | E(DIHE)=2267.876 E(IMPR)=74.841 E(VDW )=1408.761 E(ELEC)=-21602.663 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=19.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17032.847 grad(E)=0.925 E(BOND)=557.320 E(ANGL)=237.088 | | E(DIHE)=2267.842 E(IMPR)=74.952 E(VDW )=1409.261 E(ELEC)=-21603.987 | | E(HARM)=0.000 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=19.590 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17033.804 grad(E)=1.664 E(BOND)=558.494 E(ANGL)=237.600 | | E(DIHE)=2267.673 E(IMPR)=75.553 E(VDW )=1411.622 E(ELEC)=-21609.266 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=19.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17034.157 grad(E)=1.049 E(BOND)=557.980 E(ANGL)=237.347 | | E(DIHE)=2267.728 E(IMPR)=74.882 E(VDW )=1410.799 E(ELEC)=-21607.464 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=19.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17035.663 grad(E)=0.711 E(BOND)=558.283 E(ANGL)=237.268 | | E(DIHE)=2267.562 E(IMPR)=74.512 E(VDW )=1412.427 E(ELEC)=-21610.237 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=19.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17035.697 grad(E)=0.815 E(BOND)=558.394 E(ANGL)=237.290 | | E(DIHE)=2267.534 E(IMPR)=74.572 E(VDW )=1412.719 E(ELEC)=-21610.722 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=19.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17036.914 grad(E)=0.738 E(BOND)=557.808 E(ANGL)=236.807 | | E(DIHE)=2267.408 E(IMPR)=74.601 E(VDW )=1413.968 E(ELEC)=-21611.966 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=19.410 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-17037.043 grad(E)=1.003 E(BOND)=557.634 E(ANGL)=236.654 | | E(DIHE)=2267.355 E(IMPR)=74.861 E(VDW )=1414.536 E(ELEC)=-21612.519 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=19.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17038.314 grad(E)=0.853 E(BOND)=556.918 E(ANGL)=236.230 | | E(DIHE)=2267.274 E(IMPR)=74.957 E(VDW )=1416.458 E(ELEC)=-21614.504 | | E(HARM)=0.000 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=19.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17038.317 grad(E)=0.807 E(BOND)=556.941 E(ANGL)=236.242 | | E(DIHE)=2267.278 E(IMPR)=74.908 E(VDW )=1416.356 E(ELEC)=-21614.401 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=19.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17039.451 grad(E)=0.617 E(BOND)=556.657 E(ANGL)=236.150 | | E(DIHE)=2267.264 E(IMPR)=74.878 E(VDW )=1417.563 E(ELEC)=-21616.312 | | E(HARM)=0.000 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=19.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17039.637 grad(E)=0.861 E(BOND)=556.608 E(ANGL)=236.177 | | E(DIHE)=2267.262 E(IMPR)=75.126 E(VDW )=1418.299 E(ELEC)=-21617.454 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=19.410 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17040.564 grad(E)=0.996 E(BOND)=556.582 E(ANGL)=236.496 | | E(DIHE)=2267.161 E(IMPR)=75.170 E(VDW )=1420.277 E(ELEC)=-21620.657 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=19.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-17040.654 grad(E)=0.742 E(BOND)=556.530 E(ANGL)=236.386 | | E(DIHE)=2267.183 E(IMPR)=74.962 E(VDW )=1419.818 E(ELEC)=-21619.925 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=19.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17041.739 grad(E)=0.526 E(BOND)=556.160 E(ANGL)=236.351 | | E(DIHE)=2267.095 E(IMPR)=74.756 E(VDW )=1420.893 E(ELEC)=-21621.418 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=19.466 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-17041.995 grad(E)=0.735 E(BOND)=556.050 E(ANGL)=236.435 | | E(DIHE)=2267.034 E(IMPR)=74.863 E(VDW )=1421.741 E(ELEC)=-21622.573 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=19.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-17043.361 grad(E)=0.792 E(BOND)=555.576 E(ANGL)=235.999 | | E(DIHE)=2267.111 E(IMPR)=74.795 E(VDW )=1423.728 E(ELEC)=-21625.029 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=19.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17043.363 grad(E)=0.821 E(BOND)=555.571 E(ANGL)=235.991 | | E(DIHE)=2267.114 E(IMPR)=74.816 E(VDW )=1423.803 E(ELEC)=-21625.119 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=19.615 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17044.232 grad(E)=1.209 E(BOND)=556.042 E(ANGL)=235.838 | | E(DIHE)=2267.198 E(IMPR)=75.127 E(VDW )=1425.863 E(ELEC)=-21628.822 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=19.740 | | 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= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-17044.365 grad(E)=0.859 E(BOND)=555.852 E(ANGL)=235.837 | | E(DIHE)=2267.174 E(IMPR)=74.800 E(VDW )=1425.307 E(ELEC)=-21627.837 | | E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=19.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17045.458 grad(E)=0.675 E(BOND)=556.764 E(ANGL)=235.858 | | E(DIHE)=2267.142 E(IMPR)=74.726 E(VDW )=1426.816 E(ELEC)=-21631.358 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=19.784 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17045.467 grad(E)=0.737 E(BOND)=556.877 E(ANGL)=235.875 | | E(DIHE)=2267.140 E(IMPR)=74.775 E(VDW )=1426.968 E(ELEC)=-21631.706 | | E(HARM)=0.000 E(CDIH)=4.812 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17046.341 grad(E)=0.766 E(BOND)=557.791 E(ANGL)=235.840 | | E(DIHE)=2267.027 E(IMPR)=74.872 E(VDW )=1428.216 E(ELEC)=-21634.787 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=19.832 | | 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= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17046.347 grad(E)=0.827 E(BOND)=557.881 E(ANGL)=235.845 | | E(DIHE)=2267.018 E(IMPR)=74.926 E(VDW )=1428.322 E(ELEC)=-21635.045 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=19.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17047.386 grad(E)=0.589 E(BOND)=558.715 E(ANGL)=235.619 | | E(DIHE)=2266.859 E(IMPR)=74.861 E(VDW )=1429.690 E(ELEC)=-21637.917 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=19.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17047.422 grad(E)=0.696 E(BOND)=558.951 E(ANGL)=235.598 | | E(DIHE)=2266.825 E(IMPR)=74.954 E(VDW )=1429.999 E(ELEC)=-21638.555 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=19.867 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17048.350 grad(E)=0.698 E(BOND)=558.956 E(ANGL)=235.225 | | E(DIHE)=2266.731 E(IMPR)=74.905 E(VDW )=1431.219 E(ELEC)=-21640.202 | | E(HARM)=0.000 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=19.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17048.396 grad(E)=0.870 E(BOND)=559.002 E(ANGL)=235.151 | | E(DIHE)=2266.705 E(IMPR)=75.019 E(VDW )=1431.563 E(ELEC)=-21640.658 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=19.879 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17049.411 grad(E)=0.657 E(BOND)=558.942 E(ANGL)=234.954 | | E(DIHE)=2266.637 E(IMPR)=74.739 E(VDW )=1433.184 E(ELEC)=-21642.721 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=19.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17049.413 grad(E)=0.685 E(BOND)=558.949 E(ANGL)=234.951 | | E(DIHE)=2266.634 E(IMPR)=74.753 E(VDW )=1433.256 E(ELEC)=-21642.811 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=19.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17050.376 grad(E)=0.471 E(BOND)=558.858 E(ANGL)=235.001 | | E(DIHE)=2266.580 E(IMPR)=74.660 E(VDW )=1434.314 E(ELEC)=-21644.690 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=19.874 | | 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= 102 ------ stepsize= 0.0002 ----------------------- | Etotal =-17050.758 grad(E)=0.636 E(BOND)=559.000 E(ANGL)=235.239 | | E(DIHE)=2266.526 E(IMPR)=74.794 E(VDW )=1435.541 E(ELEC)=-21646.822 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=19.865 | | 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= 103 ------ stepsize= 0.0004 ----------------------- | Etotal =-17051.589 grad(E)=1.007 E(BOND)=558.894 E(ANGL)=235.166 | | E(DIHE)=2266.651 E(IMPR)=75.199 E(VDW )=1437.626 E(ELEC)=-21650.071 | | E(HARM)=0.000 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=19.818 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-17051.660 grad(E)=0.773 E(BOND)=558.855 E(ANGL)=235.142 | | E(DIHE)=2266.619 E(IMPR)=74.972 E(VDW )=1437.162 E(ELEC)=-21649.359 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=19.828 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17052.257 grad(E)=0.945 E(BOND)=558.648 E(ANGL)=234.913 | | E(DIHE)=2266.692 E(IMPR)=75.271 E(VDW )=1438.824 E(ELEC)=-21651.496 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=19.776 | | 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= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-17052.335 grad(E)=0.677 E(BOND)=558.659 E(ANGL)=234.945 | | E(DIHE)=2266.672 E(IMPR)=75.041 E(VDW )=1438.400 E(ELEC)=-21650.957 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=19.789 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17053.052 grad(E)=0.475 E(BOND)=558.225 E(ANGL)=234.677 | | E(DIHE)=2266.673 E(IMPR)=75.044 E(VDW )=1439.369 E(ELEC)=-21651.888 | | E(HARM)=0.000 E(CDIH)=5.097 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-17053.179 grad(E)=0.647 E(BOND)=558.025 E(ANGL)=234.563 | | E(DIHE)=2266.679 E(IMPR)=75.224 E(VDW )=1439.992 E(ELEC)=-21652.478 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=19.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-17053.974 grad(E)=0.709 E(BOND)=557.407 E(ANGL)=234.361 | | E(DIHE)=2266.773 E(IMPR)=75.273 E(VDW )=1441.491 E(ELEC)=-21653.997 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=19.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17053.975 grad(E)=0.735 E(BOND)=557.391 E(ANGL)=234.358 | | E(DIHE)=2266.777 E(IMPR)=75.291 E(VDW )=1441.549 E(ELEC)=-21654.054 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=19.673 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17054.798 grad(E)=0.616 E(BOND)=557.464 E(ANGL)=234.596 | | E(DIHE)=2266.870 E(IMPR)=75.079 E(VDW )=1443.070 E(ELEC)=-21656.531 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=19.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17054.799 grad(E)=0.637 E(BOND)=557.473 E(ANGL)=234.609 | | E(DIHE)=2266.874 E(IMPR)=75.088 E(VDW )=1443.123 E(ELEC)=-21656.617 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=19.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17055.644 grad(E)=0.489 E(BOND)=557.908 E(ANGL)=234.919 | | E(DIHE)=2266.908 E(IMPR)=74.794 E(VDW )=1444.235 E(ELEC)=-21659.002 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=19.584 | | 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= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17055.789 grad(E)=0.685 E(BOND)=558.298 E(ANGL)=235.186 | | E(DIHE)=2266.932 E(IMPR)=74.774 E(VDW )=1444.935 E(ELEC)=-21660.477 | | E(HARM)=0.000 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=19.564 | | 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= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-17056.237 grad(E)=1.116 E(BOND)=559.201 E(ANGL)=235.144 | | E(DIHE)=2266.945 E(IMPR)=75.125 E(VDW )=1446.577 E(ELEC)=-21663.726 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=19.548 | | 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= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-17056.429 grad(E)=0.680 E(BOND)=558.830 E(ANGL)=235.120 | | E(DIHE)=2266.938 E(IMPR)=74.753 E(VDW )=1445.991 E(ELEC)=-21662.580 | | E(HARM)=0.000 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=19.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17057.264 grad(E)=0.458 E(BOND)=559.242 E(ANGL)=234.598 | | E(DIHE)=2266.912 E(IMPR)=74.721 E(VDW )=1446.967 E(ELEC)=-21664.223 | | E(HARM)=0.000 E(CDIH)=4.953 E(NCS )=0.000 E(NOE )=19.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17057.358 grad(E)=0.592 E(BOND)=559.526 E(ANGL)=234.416 | | E(DIHE)=2266.902 E(IMPR)=74.831 E(VDW )=1447.428 E(ELEC)=-21664.984 | | E(HARM)=0.000 E(CDIH)=4.951 E(NCS )=0.000 E(NOE )=19.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17057.997 grad(E)=0.730 E(BOND)=559.976 E(ANGL)=234.175 | | E(DIHE)=2266.875 E(IMPR)=74.788 E(VDW )=1448.449 E(ELEC)=-21666.830 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=19.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17058.001 grad(E)=0.671 E(BOND)=559.930 E(ANGL)=234.187 | | E(DIHE)=2266.877 E(IMPR)=74.755 E(VDW )=1448.367 E(ELEC)=-21666.684 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=19.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17058.729 grad(E)=0.562 E(BOND)=560.548 E(ANGL)=234.343 | | E(DIHE)=2266.788 E(IMPR)=74.608 E(VDW )=1449.258 E(ELEC)=-21668.914 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=19.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17058.742 grad(E)=0.639 E(BOND)=560.663 E(ANGL)=234.383 | | E(DIHE)=2266.775 E(IMPR)=74.639 E(VDW )=1449.394 E(ELEC)=-21669.248 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=19.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17059.413 grad(E)=0.722 E(BOND)=561.280 E(ANGL)=234.622 | | E(DIHE)=2266.646 E(IMPR)=74.650 E(VDW )=1450.290 E(ELEC)=-21671.617 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=19.717 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17059.413 grad(E)=0.723 E(BOND)=561.281 E(ANGL)=234.623 | | E(DIHE)=2266.646 E(IMPR)=74.651 E(VDW )=1450.292 E(ELEC)=-21671.622 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=19.717 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17060.125 grad(E)=0.602 E(BOND)=561.504 E(ANGL)=234.653 | | E(DIHE)=2266.575 E(IMPR)=74.596 E(VDW )=1451.196 E(ELEC)=-21673.411 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=19.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17060.128 grad(E)=0.639 E(BOND)=561.528 E(ANGL)=234.661 | | E(DIHE)=2266.571 E(IMPR)=74.619 E(VDW )=1451.256 E(ELEC)=-21673.527 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=19.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17060.865 grad(E)=0.430 E(BOND)=561.036 E(ANGL)=234.458 | | E(DIHE)=2266.561 E(IMPR)=74.536 E(VDW )=1452.065 E(ELEC)=-21674.327 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=19.779 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-17060.947 grad(E)=0.555 E(BOND)=560.873 E(ANGL)=234.408 | | E(DIHE)=2266.558 E(IMPR)=74.635 E(VDW )=1452.445 E(ELEC)=-21674.692 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=19.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17061.677 grad(E)=0.491 E(BOND)=559.875 E(ANGL)=234.301 | | E(DIHE)=2266.433 E(IMPR)=74.639 E(VDW )=1453.431 E(ELEC)=-21675.229 | | E(HARM)=0.000 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=19.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17061.704 grad(E)=0.590 E(BOND)=559.692 E(ANGL)=234.303 | | E(DIHE)=2266.406 E(IMPR)=74.700 E(VDW )=1453.659 E(ELEC)=-21675.350 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=19.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-17062.081 grad(E)=0.992 E(BOND)=559.379 E(ANGL)=234.407 | | E(DIHE)=2266.305 E(IMPR)=75.089 E(VDW )=1454.824 E(ELEC)=-21677.020 | | E(HARM)=0.000 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=19.866 | | 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= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-17062.208 grad(E)=0.631 E(BOND)=559.443 E(ANGL)=234.347 | | E(DIHE)=2266.338 E(IMPR)=74.782 E(VDW )=1454.432 E(ELEC)=-21676.465 | | E(HARM)=0.000 E(CDIH)=5.062 E(NCS )=0.000 E(NOE )=19.855 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17062.863 grad(E)=0.438 E(BOND)=559.544 E(ANGL)=234.453 | | E(DIHE)=2266.320 E(IMPR)=74.712 E(VDW )=1455.191 E(ELEC)=-21678.017 | | E(HARM)=0.000 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=19.869 | | 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17062.929 grad(E)=0.564 E(BOND)=559.648 E(ANGL)=234.541 | | E(DIHE)=2266.315 E(IMPR)=74.785 E(VDW )=1455.521 E(ELEC)=-21678.681 | | E(HARM)=0.000 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=19.875 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-17063.513 grad(E)=0.648 E(BOND)=559.421 E(ANGL)=234.742 | | E(DIHE)=2266.268 E(IMPR)=74.673 E(VDW )=1456.377 E(ELEC)=-21679.918 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=19.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17063.513 grad(E)=0.659 E(BOND)=559.419 E(ANGL)=234.747 | | E(DIHE)=2266.267 E(IMPR)=74.677 E(VDW )=1456.392 E(ELEC)=-21679.939 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=19.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17064.126 grad(E)=0.536 E(BOND)=559.129 E(ANGL)=234.900 | | E(DIHE)=2266.103 E(IMPR)=74.468 E(VDW )=1457.249 E(ELEC)=-21680.887 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=19.886 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17064.127 grad(E)=0.562 E(BOND)=559.122 E(ANGL)=234.912 | | E(DIHE)=2266.095 E(IMPR)=74.474 E(VDW )=1457.292 E(ELEC)=-21680.933 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=19.886 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17064.631 grad(E)=0.544 E(BOND)=559.010 E(ANGL)=234.702 | | E(DIHE)=2265.965 E(IMPR)=74.503 E(VDW )=1457.938 E(ELEC)=-21681.640 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=19.885 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17064.641 grad(E)=0.624 E(BOND)=559.005 E(ANGL)=234.678 | | E(DIHE)=2265.944 E(IMPR)=74.554 E(VDW )=1458.042 E(ELEC)=-21681.752 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=19.885 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17065.202 grad(E)=0.468 E(BOND)=559.293 E(ANGL)=234.389 | | E(DIHE)=2265.924 E(IMPR)=74.536 E(VDW )=1458.758 E(ELEC)=-21682.964 | | E(HARM)=0.000 E(CDIH)=4.978 E(NCS )=0.000 E(NOE )=19.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17065.207 grad(E)=0.512 E(BOND)=559.334 E(ANGL)=234.368 | | E(DIHE)=2265.922 E(IMPR)=74.564 E(VDW )=1458.831 E(ELEC)=-21683.086 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=19.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17065.743 grad(E)=0.370 E(BOND)=559.883 E(ANGL)=234.303 | | E(DIHE)=2265.979 E(IMPR)=74.503 E(VDW )=1459.322 E(ELEC)=-21684.582 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=19.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17065.848 grad(E)=0.516 E(BOND)=560.328 E(ANGL)=234.306 | | E(DIHE)=2266.021 E(IMPR)=74.588 E(VDW )=1459.661 E(ELEC)=-21685.596 | | E(HARM)=0.000 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=19.875 | | 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= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-17066.437 grad(E)=0.611 E(BOND)=560.969 E(ANGL)=234.491 | | E(DIHE)=2266.053 E(IMPR)=74.379 E(VDW )=1460.469 E(ELEC)=-21687.619 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=19.849 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17066.441 grad(E)=0.564 E(BOND)=560.908 E(ANGL)=234.468 | | E(DIHE)=2266.050 E(IMPR)=74.370 E(VDW )=1460.407 E(ELEC)=-21687.467 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=19.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17066.855 grad(E)=0.745 E(BOND)=561.048 E(ANGL)=234.337 | | E(DIHE)=2266.052 E(IMPR)=74.389 E(VDW )=1461.116 E(ELEC)=-21688.591 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=19.813 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-17066.896 grad(E)=0.558 E(BOND)=560.992 E(ANGL)=234.353 | | E(DIHE)=2266.050 E(IMPR)=74.292 E(VDW )=1460.950 E(ELEC)=-21688.333 | | E(HARM)=0.000 E(CDIH)=4.978 E(NCS )=0.000 E(NOE )=19.821 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17067.451 grad(E)=0.438 E(BOND)=560.745 E(ANGL)=234.028 | | E(DIHE)=2266.062 E(IMPR)=74.206 E(VDW )=1461.471 E(ELEC)=-21688.723 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=19.789 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17067.487 grad(E)=0.552 E(BOND)=560.705 E(ANGL)=233.947 | | E(DIHE)=2266.068 E(IMPR)=74.248 E(VDW )=1461.646 E(ELEC)=-21688.849 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=19.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-17067.794 grad(E)=0.864 E(BOND)=560.426 E(ANGL)=233.793 | | E(DIHE)=2266.047 E(IMPR)=74.464 E(VDW )=1462.367 E(ELEC)=-21689.585 | | E(HARM)=0.000 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=19.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-17067.881 grad(E)=0.561 E(BOND)=560.488 E(ANGL)=233.824 | | E(DIHE)=2266.053 E(IMPR)=74.261 E(VDW )=1462.135 E(ELEC)=-21689.353 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=19.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17068.405 grad(E)=0.371 E(BOND)=560.325 E(ANGL)=233.944 | | E(DIHE)=2265.988 E(IMPR)=74.177 E(VDW )=1462.626 E(ELEC)=-21690.147 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=19.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17068.469 grad(E)=0.480 E(BOND)=560.305 E(ANGL)=234.041 | | E(DIHE)=2265.957 E(IMPR)=74.220 E(VDW )=1462.872 E(ELEC)=-21690.536 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=19.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17068.843 grad(E)=0.626 E(BOND)=560.093 E(ANGL)=234.177 | | E(DIHE)=2265.904 E(IMPR)=74.249 E(VDW )=1463.384 E(ELEC)=-21691.306 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=19.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17068.849 grad(E)=0.552 E(BOND)=560.108 E(ANGL)=234.156 | | E(DIHE)=2265.910 E(IMPR)=74.213 E(VDW )=1463.325 E(ELEC)=-21691.219 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=19.702 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17069.292 grad(E)=0.379 E(BOND)=559.925 E(ANGL)=234.101 | | E(DIHE)=2265.879 E(IMPR)=74.109 E(VDW )=1463.785 E(ELEC)=-21691.755 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=19.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17069.304 grad(E)=0.441 E(BOND)=559.909 E(ANGL)=234.102 | | E(DIHE)=2265.874 E(IMPR)=74.128 E(VDW )=1463.878 E(ELEC)=-21691.861 | | E(HARM)=0.000 E(CDIH)=4.984 E(NCS )=0.000 E(NOE )=19.681 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17069.719 grad(E)=0.345 E(BOND)=559.727 E(ANGL)=233.875 | | E(DIHE)=2265.844 E(IMPR)=74.063 E(VDW )=1464.220 E(ELEC)=-21692.118 | | E(HARM)=0.000 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=19.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-17069.812 grad(E)=0.505 E(BOND)=559.650 E(ANGL)=233.745 | | E(DIHE)=2265.823 E(IMPR)=74.122 E(VDW )=1464.478 E(ELEC)=-21692.307 | | E(HARM)=0.000 E(CDIH)=4.989 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-17070.194 grad(E)=0.630 E(BOND)=559.598 E(ANGL)=233.486 | | E(DIHE)=2265.845 E(IMPR)=74.059 E(VDW )=1465.123 E(ELEC)=-21692.972 | | E(HARM)=0.000 E(CDIH)=4.953 E(NCS )=0.000 E(NOE )=19.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-17070.219 grad(E)=0.496 E(BOND)=559.586 E(ANGL)=233.523 | | E(DIHE)=2265.840 E(IMPR)=74.011 E(VDW )=1464.994 E(ELEC)=-21692.842 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=19.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17070.667 grad(E)=0.416 E(BOND)=559.926 E(ANGL)=233.531 | | E(DIHE)=2265.849 E(IMPR)=73.925 E(VDW )=1465.517 E(ELEC)=-21694.103 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=19.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17070.675 grad(E)=0.473 E(BOND)=559.991 E(ANGL)=233.543 | | E(DIHE)=2265.850 E(IMPR)=73.944 E(VDW )=1465.597 E(ELEC)=-21694.291 | | E(HARM)=0.000 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=19.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17071.113 grad(E)=0.467 E(BOND)=560.432 E(ANGL)=233.534 | | E(DIHE)=2265.800 E(IMPR)=74.017 E(VDW )=1466.082 E(ELEC)=-21695.671 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=19.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17071.116 grad(E)=0.501 E(BOND)=560.473 E(ANGL)=233.538 | | E(DIHE)=2265.796 E(IMPR)=74.040 E(VDW )=1466.119 E(ELEC)=-21695.774 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=19.730 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17071.387 grad(E)=0.725 E(BOND)=560.840 E(ANGL)=233.449 | | E(DIHE)=2265.681 E(IMPR)=74.296 E(VDW )=1466.541 E(ELEC)=-21696.881 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=19.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-17071.434 grad(E)=0.505 E(BOND)=560.718 E(ANGL)=233.461 | | E(DIHE)=2265.712 E(IMPR)=74.139 E(VDW )=1466.422 E(ELEC)=-21696.574 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=19.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17071.839 grad(E)=0.342 E(BOND)=560.819 E(ANGL)=233.361 | | E(DIHE)=2265.676 E(IMPR)=74.076 E(VDW )=1466.655 E(ELEC)=-21697.111 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=19.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17071.872 grad(E)=0.430 E(BOND)=560.890 E(ANGL)=233.345 | | E(DIHE)=2265.663 E(IMPR)=74.111 E(VDW )=1466.745 E(ELEC)=-21697.310 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=19.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17072.232 grad(E)=0.432 E(BOND)=560.823 E(ANGL)=233.387 | | E(DIHE)=2265.743 E(IMPR)=73.973 E(VDW )=1466.932 E(ELEC)=-21697.770 | | E(HARM)=0.000 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=19.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17072.240 grad(E)=0.499 E(BOND)=560.824 E(ANGL)=233.402 | | E(DIHE)=2265.757 E(IMPR)=73.981 E(VDW )=1466.963 E(ELEC)=-21697.845 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=19.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17072.592 grad(E)=0.434 E(BOND)=560.888 E(ANGL)=233.593 | | E(DIHE)=2265.749 E(IMPR)=73.895 E(VDW )=1467.179 E(ELEC)=-21698.578 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=19.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17072.593 grad(E)=0.415 E(BOND)=560.882 E(ANGL)=233.583 | | E(DIHE)=2265.750 E(IMPR)=73.889 E(VDW )=1467.170 E(ELEC)=-21698.548 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=19.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17072.929 grad(E)=0.351 E(BOND)=560.908 E(ANGL)=233.719 | | E(DIHE)=2265.720 E(IMPR)=73.894 E(VDW )=1467.267 E(ELEC)=-21699.117 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=19.745 | | 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= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-17072.984 grad(E)=0.503 E(BOND)=560.961 E(ANGL)=233.823 | | E(DIHE)=2265.703 E(IMPR)=73.975 E(VDW )=1467.328 E(ELEC)=-21699.454 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=19.747 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17073.304 grad(E)=0.505 E(BOND)=560.797 E(ANGL)=233.916 | | E(DIHE)=2265.665 E(IMPR)=74.071 E(VDW )=1467.465 E(ELEC)=-21699.872 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=19.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17073.315 grad(E)=0.421 E(BOND)=560.810 E(ANGL)=233.894 | | E(DIHE)=2265.671 E(IMPR)=74.018 E(VDW )=1467.443 E(ELEC)=-21699.809 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=19.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17073.652 grad(E)=0.300 E(BOND)=560.407 E(ANGL)=233.757 | | E(DIHE)=2265.671 E(IMPR)=73.999 E(VDW )=1467.514 E(ELEC)=-21699.631 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=19.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17073.734 grad(E)=0.422 E(BOND)=560.144 E(ANGL)=233.684 | | E(DIHE)=2265.674 E(IMPR)=74.068 E(VDW )=1467.573 E(ELEC)=-21699.488 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=19.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17073.936 grad(E)=0.773 E(BOND)=559.725 E(ANGL)=233.488 | | E(DIHE)=2265.698 E(IMPR)=74.221 E(VDW )=1467.732 E(ELEC)=-21699.377 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=19.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-17074.010 grad(E)=0.488 E(BOND)=559.842 E(ANGL)=233.538 | | E(DIHE)=2265.689 E(IMPR)=74.073 E(VDW )=1467.676 E(ELEC)=-21699.416 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=19.710 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17074.315 grad(E)=0.357 E(BOND)=559.801 E(ANGL)=233.485 | | E(DIHE)=2265.697 E(IMPR)=74.012 E(VDW )=1467.780 E(ELEC)=-21699.663 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=19.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17074.318 grad(E)=0.396 E(BOND)=559.803 E(ANGL)=233.483 | | E(DIHE)=2265.698 E(IMPR)=74.025 E(VDW )=1467.793 E(ELEC)=-21699.693 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=19.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17074.616 grad(E)=0.274 E(BOND)=560.047 E(ANGL)=233.570 | | E(DIHE)=2265.691 E(IMPR)=73.935 E(VDW )=1467.832 E(ELEC)=-21700.263 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=19.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0002 ----------------------- | Etotal =-17074.697 grad(E)=0.379 E(BOND)=560.308 E(ANGL)=233.679 | | E(DIHE)=2265.686 E(IMPR)=73.937 E(VDW )=1467.868 E(ELEC)=-21700.752 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=19.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-17074.972 grad(E)=0.533 E(BOND)=560.593 E(ANGL)=233.733 | | E(DIHE)=2265.614 E(IMPR)=73.898 E(VDW )=1467.939 E(ELEC)=-21701.338 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=19.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-17074.984 grad(E)=0.436 E(BOND)=560.531 E(ANGL)=233.715 | | E(DIHE)=2265.626 E(IMPR)=73.868 E(VDW )=1467.926 E(ELEC)=-21701.238 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=19.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17075.283 grad(E)=0.373 E(BOND)=560.619 E(ANGL)=233.612 | | E(DIHE)=2265.550 E(IMPR)=73.839 E(VDW )=1467.997 E(ELEC)=-21701.512 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=19.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17075.284 grad(E)=0.389 E(BOND)=560.625 E(ANGL)=233.609 | | E(DIHE)=2265.547 E(IMPR)=73.845 E(VDW )=1468.000 E(ELEC)=-21701.524 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=19.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17075.575 grad(E)=0.346 E(BOND)=560.638 E(ANGL)=233.339 | | E(DIHE)=2265.558 E(IMPR)=73.907 E(VDW )=1468.066 E(ELEC)=-21701.721 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=19.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-17075.591 grad(E)=0.433 E(BOND)=560.659 E(ANGL)=233.269 | | E(DIHE)=2265.562 E(IMPR)=73.965 E(VDW )=1468.086 E(ELEC)=-21701.778 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=19.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17075.842 grad(E)=0.468 E(BOND)=560.913 E(ANGL)=233.250 | | E(DIHE)=2265.564 E(IMPR)=73.972 E(VDW )=1468.124 E(ELEC)=-21702.339 | | E(HARM)=0.000 E(CDIH)=4.992 E(NCS )=0.000 E(NOE )=19.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17075.851 grad(E)=0.388 E(BOND)=560.864 E(ANGL)=233.247 | | E(DIHE)=2265.563 E(IMPR)=73.939 E(VDW )=1468.117 E(ELEC)=-21702.251 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=19.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17076.135 grad(E)=0.287 E(BOND)=561.065 E(ANGL)=233.433 | | E(DIHE)=2265.520 E(IMPR)=73.862 E(VDW )=1468.068 E(ELEC)=-21702.753 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=19.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17076.178 grad(E)=0.393 E(BOND)=561.213 E(ANGL)=233.561 | | E(DIHE)=2265.496 E(IMPR)=73.875 E(VDW )=1468.042 E(ELEC)=-21703.036 | | E(HARM)=0.000 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=19.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17076.331 grad(E)=0.662 E(BOND)=561.198 E(ANGL)=233.750 | | E(DIHE)=2265.458 E(IMPR)=73.837 E(VDW )=1467.891 E(ELEC)=-21703.121 | | E(HARM)=0.000 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=19.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-17076.391 grad(E)=0.411 E(BOND)=561.184 E(ANGL)=233.671 | | E(DIHE)=2265.470 E(IMPR)=73.773 E(VDW )=1467.942 E(ELEC)=-21703.092 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=19.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17076.635 grad(E)=0.318 E(BOND)=560.953 E(ANGL)=233.622 | | E(DIHE)=2265.461 E(IMPR)=73.649 E(VDW )=1467.811 E(ELEC)=-21702.794 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=19.718 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17076.640 grad(E)=0.365 E(BOND)=560.923 E(ANGL)=233.619 | | E(DIHE)=2265.460 E(IMPR)=73.649 E(VDW )=1467.790 E(ELEC)=-21702.744 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=19.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.4)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.4)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.3)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.3)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 83 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.151 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.201 E(NOE)= 2.021 ========== spectrum 1 restraint 93 ========== set-i-atoms 75 ASN HN set-j-atoms 75 ASN HB1 R= 3.799 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.219 E(NOE)= 2.389 NOEPRI: RMS diff. = 0.017, #(violat.> 0.2)= 2 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.2)= 2 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 83 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.151 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.201 E(NOE)= 2.021 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.674 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.154 E(NOE)= 1.193 ========== spectrum 1 restraint 93 ========== set-i-atoms 75 ASN HN set-j-atoms 75 ASN HB1 R= 3.799 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.219 E(NOE)= 2.389 ========== spectrum 1 restraint 126 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.479 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.179 E(NOE)= 1.606 ========== spectrum 1 restraint 612 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 4.066 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.176 E(NOE)= 1.541 ========== spectrum 1 restraint 643 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.353 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.123 E(NOE)= 0.754 ========== spectrum 1 restraint 664 ========== set-i-atoms 81 TYR HN set-j-atoms 96 ILE HA R= 4.615 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.105 E(NOE)= 0.555 ========== spectrum 1 restraint 673 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.122 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.172 E(NOE)= 1.480 NOEPRI: RMS diff. = 0.017, #(violat.> 0.1)= 8 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.1)= 8 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 8.00000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.174578E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.751 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.750756 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 22 N | 22 CA ) 1.405 1.458 -0.053 0.705 250.000 ( 33 C | 34 N ) 1.267 1.329 -0.062 0.963 250.000 ( 36 N | 36 CA ) 1.407 1.458 -0.051 0.645 250.000 ( 56 C | 57 N ) 1.247 1.329 -0.082 1.680 250.000 ( 62 C | 63 N ) 1.276 1.329 -0.053 0.698 250.000 ( 76 CA | 76 CB ) 1.585 1.530 0.055 0.749 250.000 ( 89 N | 89 CA ) 1.405 1.458 -0.053 0.713 250.000 ( 89 C | 90 N ) 1.265 1.329 -0.064 1.023 250.000 ( 96 CA | 96 CB ) 1.595 1.540 0.055 0.754 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 9 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188468E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 9.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 8 CA | 8 CB | 8 CG ) 119.426 114.059 5.367 2.194 250.000 ( 11 CB | 11 CG | 11 CD ) 116.606 111.312 5.294 2.134 250.000 ( 20 CE | 20 NZ | 20 HZ1 ) 114.988 109.469 5.519 0.464 50.000 ( 48 HH11| 48 NH1 | 48 HH12) 114.257 120.002 -5.745 0.503 50.000 ( 56 CA | 56 CB | 56 HB1 ) 103.652 109.283 -5.631 0.483 50.000 ( 56 C | 57 N | 57 HN ) 113.830 119.249 -5.419 0.447 50.000 ( 63 N | 63 CA | 63 C ) 105.497 111.140 -5.642 2.424 250.000 ( 68 HN | 68 N | 68 CA ) 125.058 119.237 5.821 0.516 50.000 ( 68 N | 68 CA | 68 HA ) 102.909 108.051 -5.142 0.403 50.000 ( 75 HN | 75 N | 75 CA ) 113.384 119.237 -5.852 0.522 50.000 ( 75 CA | 75 CB | 75 HB1 ) 102.116 109.283 -7.168 0.783 50.000 ( 76 CA | 76 CB | 76 CG ) 121.071 116.039 5.032 1.929 250.000 ( 88 N | 88 CA | 88 C ) 105.751 111.140 -5.389 2.212 250.000 ( 101 N | 101 CA | 101 C ) 105.620 111.140 -5.520 2.320 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 14 RMS deviation= 1.091 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.09113 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 14.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) 174.147 180.000 5.853 1.043 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 166.902 180.000 13.098 5.226 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 173.555 180.000 6.445 1.265 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 174.469 180.000 5.531 0.932 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 168.705 180.000 11.295 3.886 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 174.055 180.000 5.945 1.077 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) 173.151 180.000 6.849 1.429 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 174.640 180.000 5.360 0.875 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -172.684 180.000 -7.316 1.630 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 174.713 180.000 5.287 0.852 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -169.203 180.000 -10.797 3.551 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -172.384 180.000 -7.616 1.767 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -172.369 180.000 -7.631 1.774 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) -174.795 180.000 -5.205 0.825 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -174.115 180.000 -5.885 1.055 100.000 0 ( 81 CA | 81 C | 82 N | 82 CA ) 174.241 180.000 5.759 1.010 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) 173.718 180.000 6.282 1.202 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -172.335 180.000 -7.665 1.790 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) 173.385 180.000 6.615 1.333 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.123 180.000 -5.877 1.052 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 20 RMS deviation= 1.451 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.45135 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 20.0000 (real) X-PLOR> X-PLOR> if ($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 4779 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4779 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 179555 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3546.983 grad(E)=2.605 E(BOND)=57.825 E(ANGL)=194.229 | | E(DIHE)=453.092 E(IMPR)=73.649 E(VDW )=-501.045 E(ELEC)=-3849.397 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=19.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4779 ASSFIL: file /u/volkman/at1g16640/9valid/9/refined_input/refined_14.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= 4779 current= 0 HEAP: maximum use= 2319673 current use= 822672 X-PLOR: total CPU time= 893.3200 s X-PLOR: entry time at 09:06:32 28-Dec-04 X-PLOR: exit time at 09:21:26 28-Dec-04